data_ga_vv1
_audit_creation_date             
;
'Thu Dec 04 14:01:32 2014'
;
_audit_update_record             '04.12.2014 14:18:49 CET UTC+01:00  encif 1.29'

_audit_block_code                ga_vv1=ga_tro118
_audit_block_refno               2286
_audit_block_usercomment         'tr1522, needle, light yellow'


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4959)
;

_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H33 Cl2 N2 P Pd, 3(C H2 Cl2)'
_chemical_formula_sum            'C34 H39 Cl8 N2 P Pd'
_chemical_formula_weight         896.64
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C34 H39 Cl8 N2 P1 Pd1'
_chemical_oxdiff_usercomment     'tr1522, needle, light yellow'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.63996(6)
_cell_length_b                   22.90211(13)
_cell_length_c                   14.66629(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.3283(4)
_cell_angle_gamma                90
_cell_volume                     3906.51(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    96917
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.7110
_cell_measurement_theta_min      4.2540
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    9.464
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            246179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.990
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00   17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -22.0000  -29.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   25.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   80.0000  -50.2162 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   79.0000   13.8621 25

#__ type_ start__ end____ width___ exp.time_
 10 omega    3.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   78.0000  136.0258 25

#__ type_ start__ end____ width___ exp.time_
 11 omega    6.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   80.0000  -26.1926 25

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   79.0000  178.8307 29

#__ type_ start__ end____ width___ exp.time_
 13 omega    7.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   79.0000   47.2132 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   80.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   77.0000  -69.0234 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   11.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   78.0000  105.4770 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   14.00   39.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   77.0000  -69.0234 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   14.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  177.6452 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   17.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000  -33.4778 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   15.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  135.6413 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   14.00   39.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -146.1192 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   15.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  102.6735 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   16.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   39.9970 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   19.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  167.8454 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   19.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000    8.7986 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   19.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -11.8080 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   19.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -71.8814 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   19.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -114.9954 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   20.00   48.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000 -140.6182 28

#__ type_ start__ end____ width___ exp.time_
 29 omega   21.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   63.4293 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   19.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -38.9306 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   24.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   24.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 33 omega   25.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 34 omega  -16.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000   97.3582 101

#__ type_ start__ end____ width___ exp.time_
 35 omega   27.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   23.00   48.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -129.7549 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   26.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000  -75.7526 29

#__ type_ start__ end____ width___ exp.time_
 38 omega   24.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   25.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  132.8650 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   27.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 41 omega   24.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 42 omega   26.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000 -168.5368 27

#__ type_ start__ end____ width___ exp.time_
 43 omega   29.00   57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -93.2717 28

#__ type_ start__ end____ width___ exp.time_
 44 omega   29.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000  -35.1904 27

#__ type_ start__ end____ width___ exp.time_
 45 omega   31.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   72.0000  104.2104 29

#__ type_ start__ end____ width___ exp.time_
 46 omega   28.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -78.3577 33

#__ type_ start__ end____ width___ exp.time_
 47 omega  -13.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000  -79.0000   17.6666 90

#__ type_ start__ end____ width___ exp.time_
 48 omega   29.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -131.9413 27

#__ type_ start__ end____ width___ exp.time_
 49 omega   30.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000   66.2038 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   28.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  166.0495 27

#__ type_ start__ end____ width___ exp.time_
 51 omega   28.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  124.9617 27

#__ type_ start__ end____ width___ exp.time_
 52 omega   38.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   68.0000 -143.2709 27

#__ type_ start__ end____ width___ exp.time_
 53 omega   36.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000   27.4595 33

#__ type_ start__ end____ width___ exp.time_
 54 omega   50.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000  150.8642 27

#__ type_ start__ end____ width___ exp.time_
 55 omega   48.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000  -71.6313 27

#__ type_ start__ end____ width___ exp.time_
 56 omega   36.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000  -59.0344 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   40.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000  -21.6683 27

#__ type_ start__ end____ width___ exp.time_
 58 omega   33.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -124.0810 27

#__ type_ start__ end____ width___ exp.time_
 59 omega   37.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000   74.8654 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   -5.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000 -143.5566 99

#__ type_ start__ end____ width___ exp.time_
 61 omega   38.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000   -3.8520 41

#__ type_ start__ end____ width___ exp.time_
 62 omega   38.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000 -114.0289 27

#__ type_ start__ end____ width___ exp.time_
 63 omega   46.00  101.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   69.0000  164.7676 55

#__ type_ start__ end____ width___ exp.time_
 64 omega   37.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   81.8883 27

#__ type_ start__ end____ width___ exp.time_
 65 omega   37.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   34.1126 30

#__ type_ start__ end____ width___ exp.time_
 66 omega   42.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000   87.6404 35

#__ type_ start__ end____ width___ exp.time_
 67 omega   47.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   65.0000   70.5529 71

#__ type_ start__ end____ width___ exp.time_
 68 omega   48.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   62.0000    4.7205 68

#__ type_ start__ end____ width___ exp.time_
 69 omega   42.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000 -129.5509 42

#__ type_ start__ end____ width___ exp.time_
 70 omega   40.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  131.6767 43

#__ type_ start__ end____ width___ exp.time_
 71 omega   42.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  -49.2049 25

#__ type_ start__ end____ width___ exp.time_
 72 omega   42.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  178.0190 35

#__ type_ start__ end____ width___ exp.time_
 73 omega   44.00  101.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000 -124.6152 57

#__ type_ start__ end____ width___ exp.time_
 74 omega   44.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   81.2943 27

#__ type_ start__ end____ width___ exp.time_
 75 omega   50.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   69.0000  105.5924 36

#__ type_ start__ end____ width___ exp.time_
 76 omega   46.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000 -158.5771 39

#__ type_ start__ end____ width___ exp.time_
 77 omega   44.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  -80.0216 32

#__ type_ start__ end____ width___ exp.time_
 78 omega   45.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000  -98.8930 49

#__ type_ start__ end____ width___ exp.time_
 79 omega   52.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  131.9921 68

#__ type_ start__ end____ width___ exp.time_
 80 omega   51.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   71.0000   26.9116 27

#__ type_ start__ end____ width___ exp.time_
 81 omega   49.00  110.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000  153.2224 61

#__ type_ start__ end____ width___ exp.time_
 82 omega   71.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  100.6318 37

#__ type_ start__ end____ width___ exp.time_
 83 omega   49.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   31.5125 28

#__ type_ start__ end____ width___ exp.time_
 84 omega   51.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   56.7140 27

#__ type_ start__ end____ width___ exp.time_
 85 omega   50.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000  100.2666 25

#__ type_ start__ end____ width___ exp.time_
 86 omega   50.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000  118.8142 26

#__ type_ start__ end____ width___ exp.time_
 87 omega   58.00  135.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   63.0000  -43.9420 77

#__ type_ start__ end____ width___ exp.time_
 88 omega   70.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -80.0000  -41.9008 27

#__ type_ start__ end____ width___ exp.time_
 89 omega   62.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   57.0000   42.1279 29

#__ type_ start__ end____ width___ exp.time_
 90 omega   56.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   70.0000  -66.6283 27

#__ type_ start__ end____ width___ exp.time_
 91 omega   53.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   77.0000 -101.3224 26

#__ type_ start__ end____ width___ exp.time_
 92 omega   54.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   76.0000 -119.4183 26

#__ type_ start__ end____ width___ exp.time_
 93 omega   55.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   72.0000  -17.2282 27

#__ type_ start__ end____ width___ exp.time_
 94 omega   56.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   70.0000   90.9975 57

#__ type_ start__ end____ width___ exp.time_
 95 omega   61.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   61.0000  168.5548 32

#__ type_ start__ end____ width___ exp.time_
 96 omega   55.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   73.0000  -48.2401 25

#__ type_ start__ end____ width___ exp.time_
 97 omega   67.00  100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   63.0000  -28.8702 33

#__ type_ start__ end____ width___ exp.time_
 98 omega   68.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   55.0000  151.8232 38

#__ type_ start__ end____ width___ exp.time_
 99 omega   68.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   60.0000   52.6052 27

#__ type_ start__ end____ width___ exp.time_
100 omega   58.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000   65.0111 30

#__ type_ start__ end____ width___ exp.time_
101 omega   64.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   62.0000 -140.0841 58

#__ type_ start__ end____ width___ exp.time_
102 omega   65.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   57.0000 -148.7501 30

#__ type_ start__ end____ width___ exp.time_
103 omega   57.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   76.0000  165.8288 47

#__ type_ start__ end____ width___ exp.time_
104 omega   59.00  155.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000  -15.8130 96

#__ type_ start__ end____ width___ exp.time_
105 omega   70.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   58.0000 -174.2579 33

#__ type_ start__ end____ width___ exp.time_
106 omega   68.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   47.0000 -172.2454 29

#__ type_ start__ end____ width___ exp.time_
107 omega   69.00  146.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   55.0000   61.3166 77

#__ type_ start__ end____ width___ exp.time_
108 omega   64.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   70.0000 -107.6435 29

#__ type_ start__ end____ width___ exp.time_
109 omega   64.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   71.0000  -70.7182 51

#__ type_ start__ end____ width___ exp.time_
110 omega   62.00  158.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.0000   91.7292 96

#__ type_ start__ end____ width___ exp.time_
111 omega   69.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   63.0000  121.2493 32

#__ type_ start__ end____ width___ exp.time_
112 omega   73.00  100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   56.0000   42.5741 27

#__ type_ start__ end____ width___ exp.time_
113 omega   69.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   69.0000   43.1119 26

#__ type_ start__ end____ width___ exp.time_
114 omega   71.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   64.0000 -134.4832 88

#__ type_ start__ end____ width___ exp.time_
115 omega   72.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   51.0000   21.5222 27

#__ type_ start__ end____ width___ exp.time_
116 omega   78.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   63.0000 -116.8200 27

#__ type_ start__ end____ width___ exp.time_
117 omega   69.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   76.0000 -164.4445 27

#__ type_ start__ end____ width___ exp.time_
118 omega   82.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   56.0000   23.9022 88

#__ type_ start__ end____ width___ exp.time_
119 omega  135.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   73.0000  -70.6661 27

#__ type_ start__ end____ width___ exp.time_
120 omega   75.00  132.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   73.0000  -70.6661 57

#__ type_ start__ end____ width___ exp.time_
121 omega   74.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000  -80.0000 -144.4389 25

#__ type_ start__ end____ width___ exp.time_
122 omega   79.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
123 omega  121.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
124 omega   78.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
125 omega   78.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
126 omega   78.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
127 omega   78.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
128 omega  134.00  161.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
129 omega   85.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
130 omega   78.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
131 omega   85.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
132 omega   86.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
133 omega   78.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -169.9219 27

#__ type_ start__ end____ width___ exp.time_
134 omega   38.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -169.9219 25

#__ type_ start__ end____ width___ exp.time_
135 omega   87.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   47.0000 -134.2321 89

#__ type_ start__ end____ width___ exp.time_
136 omega   84.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  103.1528 78

#__ type_ start__ end____ width___ exp.time_
137 omega   40.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -78.0000   -7.6484 57

#__ type_ start__ end____ width___ exp.time_
138 omega   39.00  137.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -53.0620 98

#__ type_ start__ end____ width___ exp.time_
139 omega   92.00  139.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  120.9229 47

#__ type_ start__ end____ width___ exp.time_
140 omega   37.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  120.9229 27

#__ type_ start__ end____ width___ exp.time_
141 omega   80.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   95.5011 25

#__ type_ start__ end____ width___ exp.time_
142 omega   37.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   31.3166 103

#__ type_ start__ end____ width___ exp.time_
143 omega   42.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
144 omega   83.00  164.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
145 omega   85.00  166.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
146 omega   85.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
147 omega  115.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -106.6863 25

#__ type_ start__ end____ width___ exp.time_
148 omega   88.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
149 omega   39.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -106.6863 70

#__ type_ start__ end____ width___ exp.time_
150 omega   56.00  137.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  158.1539 81

#__ type_ start__ end____ width___ exp.time_
151 omega   85.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
152 omega   79.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
153 omega   86.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
154 omega   85.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
155 omega   85.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
156 omega   85.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
157 omega  109.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000 -177.7509 68

#__ type_ start__ end____ width___ exp.time_
158 omega   80.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000 -177.7509 27

#__ type_ start__ end____ width___ exp.time_
159 omega  135.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
160 omega   87.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
161 omega   79.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
162 omega  143.00  168.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
163 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
164 omega  135.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
165 omega   78.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
166 omega   78.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
167 omega  -44.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
168 omega  -69.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
169 omega  -26.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
170 omega  -26.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
171 omega  -73.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
172 omega  -12.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000   77.0000   84.9618 100

#__ type_ start__ end____ width___ exp.time_
173 omega   -7.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000   76.0000  169.8428 99

#__ type_ start__ end____ width___ exp.time_
174 omega   -3.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   75.0000   34.2575 99

#__ type_ start__ end____ width___ exp.time_
175 omega   -3.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000   75.0000  -93.1269 99

#__ type_ start__ end____ width___ exp.time_
176 omega   15.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000   39.9970 34

#__ type_ start__ end____ width___ exp.time_
177 omega   15.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  102.6735 34

#__ type_ start__ end____ width___ exp.time_
178 omega   15.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   78.0000  135.6413 34

#__ type_ start__ end____ width___ exp.time_
179 omega   14.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  177.6452 32

#__ type_ start__ end____ width___ exp.time_
180 omega   19.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -11.8080 28

#__ type_ start__ end____ width___ exp.time_
181 omega   19.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000    8.7986 30

#__ type_ start__ end____ width___ exp.time_
182 omega   20.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   63.4293 100

#__ type_ start__ end____ width___ exp.time_
183 omega   19.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -71.8814 30

#__ type_ start__ end____ width___ exp.time_
184 omega   19.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -114.9954 30

#__ type_ start__ end____ width___ exp.time_
185 omega   19.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -38.9306 28

#__ type_ start__ end____ width___ exp.time_
186 omega   24.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
187 omega  -18.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
188 omega   24.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
189 omega   24.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
190 omega   24.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  132.8650 100

#__ type_ start__ end____ width___ exp.time_
191 omega   23.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -129.7549 26

#__ type_ start__ end____ width___ exp.time_
192 omega   29.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  177.9442 99

#__ type_ start__ end____ width___ exp.time_
193 omega   30.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000 -115.8890 98

#__ type_ start__ end____ width___ exp.time_
194 omega   28.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -93.2717 100

#__ type_ start__ end____ width___ exp.time_
195 omega   28.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  124.9617 100

#__ type_ start__ end____ width___ exp.time_
196 omega  -13.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000  -79.0000   17.6666 102

#__ type_ start__ end____ width___ exp.time_
197 omega   36.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000   74.8654 95

#__ type_ start__ end____ width___ exp.time_
198 omega   35.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   72.0000   27.4595 96

#__ type_ start__ end____ width___ exp.time_
199 omega   -9.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000  -71.6313 103

#__ type_ start__ end____ width___ exp.time_
200 omega   37.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   81.8883 99

#__ type_ start__ end____ width___ exp.time_
201 omega   38.00  135.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000   -3.8520 97

#__ type_ start__ end____ width___ exp.time_
202 omega   37.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   34.1126 99

#__ type_ start__ end____ width___ exp.time_
203 omega   42.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   74.0000   87.6404 98

#__ type_ start__ end____ width___ exp.time_
204 omega   48.00  138.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   62.0000    4.7205 90

#__ type_ start__ end____ width___ exp.time_
205 omega   41.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000 -129.5509 99

#__ type_ start__ end____ width___ exp.time_
206 omega   40.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  131.6767 100

#__ type_ start__ end____ width___ exp.time_
207 omega   41.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  -49.2049 99

#__ type_ start__ end____ width___ exp.time_
208 omega   -1.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000  -80.0000 -119.9936 103

#__ type_ start__ end____ width___ exp.time_
209 omega   41.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   75.0000  178.0190 99

#__ type_ start__ end____ width___ exp.time_
210 omega   46.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000 -158.5771 97

#__ type_ start__ end____ width___ exp.time_
211 omega   45.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000  -98.8930 99

#__ type_ start__ end____ width___ exp.time_
212 omega   44.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  -80.0216 100

#__ type_ start__ end____ width___ exp.time_
213 omega   52.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   50.0000   29.9122 92

#__ type_ start__ end____ width___ exp.time_
214 omega   44.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000 -124.6152 100

#__ type_ start__ end____ width___ exp.time_
215 omega   44.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   81.2943 100

#__ type_ start__ end____ width___ exp.time_
216 omega   44.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000  131.9921 100

#__ type_ start__ end____ width___ exp.time_
217 omega   49.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   56.7140 99

#__ type_ start__ end____ width___ exp.time_
218 omega   56.00  146.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   63.0000 -170.0984 90

#__ type_ start__ end____ width___ exp.time_
219 omega   57.00  147.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   57.0000   74.6405 90

#__ type_ start__ end____ width___ exp.time_
220 omega   56.00  146.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   63.0000  -43.9420 90

#__ type_ start__ end____ width___ exp.time_
221 omega   49.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000  100.2666 99

#__ type_ start__ end____ width___ exp.time_
222 omega   49.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000  153.2224 99

#__ type_ start__ end____ width___ exp.time_
223 omega    7.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  100.6318 102

#__ type_ start__ end____ width___ exp.time_
224 omega   49.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   75.0000   31.5125 99

#__ type_ start__ end____ width___ exp.time_
225 omega   49.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   76.0000  118.8142 99

#__ type_ start__ end____ width___ exp.time_
226 omega   52.00  150.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   37.0000  -22.4351 98

#__ type_ start__ end____ width___ exp.time_
227 omega   53.00  150.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   40.0000  -63.7533 97

#__ type_ start__ end____ width___ exp.time_
228 omega   51.00  147.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   71.0000   26.9116 96

#__ type_ start__ end____ width___ exp.time_
229 omega    7.00  110.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  150.8332 103

#__ type_ start__ end____ width___ exp.time_
230 omega   57.00  156.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   76.0000  165.8288 99

#__ type_ start__ end____ width___ exp.time_
231 omega   58.00  156.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000  -15.8130 98

#__ type_ start__ end____ width___ exp.time_
232 omega   58.00  156.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   74.0000   65.0111 98

#__ type_ start__ end____ width___ exp.time_
233 omega   69.00  168.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   76.0000 -164.4445 99

#__ type_ start__ end____ width___ exp.time_
234 omega   74.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   73.0000  -70.6661 97

#__ type_ start__ end____ width___ exp.time_
235 omega   85.00  139.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
236 omega   82.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  103.1528 95

#__ type_ start__ end____ width___ exp.time_
237 omega   78.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
238 omega   37.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  158.1539 103

#__ type_ start__ end____ width___ exp.time_
239 omega   37.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -106.6863 103

#__ type_ start__ end____ width___ exp.time_
240 omega   38.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
241 omega   86.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
242 omega   37.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   31.3166 103

#__ type_ start__ end____ width___ exp.time_
243 phi      0.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
 108.0000  108.0000   20.0000     -     120

#__ type_ start__ end____ width___ exp.time_
244 phi    120.00  240.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
 108.0000  108.0000   20.0000     -     120

#__ type_ start__ end____ width___ exp.time_
245 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
246 omega   82.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
247 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
248 omega   37.00  139.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   95.5011 102

#__ type_ start__ end____ width___ exp.time_
249 omega   41.00  131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
250 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
251 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
252 omega   35.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 59

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.1301179000
_diffrn_orient_matrix_UB_12      0.0121721000
_diffrn_orient_matrix_UB_13      -0.0099394000
_diffrn_orient_matrix_UB_21      0.0128509000
_diffrn_orient_matrix_UB_22      0.0158297000
_diffrn_orient_matrix_UB_23      -0.1010879000
_diffrn_orient_matrix_UB_31      -0.0216810000
_diffrn_orient_matrix_UB_32      -0.0642472000
_diffrn_orient_matrix_UB_33      -0.0268051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7242
_reflns_number_total             7511
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0376P)²+9.6646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C51(H51A,H51B), C71(H71A,H71B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C15(H15), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.53932(2) 0.28238(2) 0.04476(2) 0.01481(7) Uani 1 1 d . . . . .
Cl1 Cl 0.59561(6) 0.33784(3) -0.07715(4) 0.02171(14) Uani 1 1 d . . . . .
Cl2 Cl 0.42975(6) 0.21867(3) -0.04956(5) 0.02445(15) Uani 1 1 d . . . . .
P P 0.62757(6) 0.34415(3) 0.13670(4) 0.01540(14) Uani 1 1 d . . . . .
N1 N 0.50048(19) 0.24124(10) 0.16320(15) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.6150(2) 0.30932(10) 0.24100(15) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.5469(2) 0.26077(12) 0.23893(18) 0.0163(5) Uani 1 1 d . . . . .
H1 H 0.535(3) 0.2413(15) 0.301(2) 0.020 Uiso 1 1 d R . . . .
C2 C 0.4225(2) 0.19252(12) 0.16712(17) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.3044(3) 0.20320(13) 0.16940(19) 0.0205(6) Uani 1 1 d . . . . .
C4 C 0.2312(3) 0.15511(14) 0.1718(2) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.1507 0.1616 0.1734 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2715(3) 0.09816(13) 0.1720(2) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.3893(3) 0.08937(13) 0.1674(2) 0.0235(6) Uani 1 1 d . . . . .
H6 H 0.4181 0.0506 0.1664 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4663(2) 0.13575(12) 0.16413(19) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.2580(3) 0.26439(14) 0.1695(2) 0.0298(7) Uani 1 1 d . . . . .
H8A H 0.2833 0.2840 0.2262 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.1738 0.2632 0.1651 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.2866 0.2858 0.1172 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.1909(3) 0.04695(16) 0.1782(3) 0.0366(8) Uani 1 1 d . . . . .
H9A H 0.1849 0.0355 0.2422 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.2206 0.0141 0.1434 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.1147 0.0579 0.1529 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.5928(3) 0.12488(14) 0.1577(2) 0.0294(7) Uani 1 1 d . . . . .
H10A H 0.6229 0.1489 0.1087 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.6059 0.0835 0.1445 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.6324 0.1352 0.2158 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.6967(2) 0.31834(12) 0.31783(18) 0.0183(5) Uani 1 1 d . . . . .
C12 C 0.6817(3) 0.36430(13) 0.37919(19) 0.0228(6) Uani 1 1 d . . . . .
C13 C 0.7666(3) 0.37229(15) 0.4483(2) 0.0289(7) Uani 1 1 d . . . . .
H13 H 0.7584 0.4035 0.4902 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8617(3) 0.33654(16) 0.4578(2) 0.0318(7) Uani 1 1 d . . . . .
C15 C 0.8726(3) 0.29107(14) 0.3961(2) 0.0272(7) Uani 1 1 d . . . . .
H15 H 0.9373 0.2659 0.4023 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7920(3) 0.28137(13) 0.3257(2) 0.0220(6) Uani 1 1 d . . . . .
C17 C 0.5799(3) 0.40452(14) 0.3737(2) 0.0287(7) Uani 1 1 d . . . . .
H17A H 0.5944 0.4363 0.3308 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.5673 0.4209 0.4342 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.5115 0.3827 0.3524 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.9513(4) 0.3457(2) 0.5340(3) 0.0479(10) Uani 1 1 d . . . . .
H18A H 0.9709 0.3872 0.5382 0.072 Uiso 1 1 calc GR . . . .
H18B H 1.0204 0.3231 0.5213 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.9207 0.3326 0.5918 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.8091(3) 0.23100(14) 0.2614(2) 0.0260(6) Uani 1 1 d . . . . .
H19A H 0.7628 0.1977 0.2801 0.039 Uiso 1 1 calc GR . . . .
H19B H 0.8904 0.2199 0.2631 0.039 Uiso 1 1 calc GR . . . .
H19C H 0.7850 0.2427 0.1992 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.7774(2) 0.36024(12) 0.12990(18) 0.0185(6) Uani 1 1 d . . . . .
C21 C 0.8454(3) 0.32609(13) 0.0742(2) 0.0227(6) Uani 1 1 d . . . . .
H21 H 0.8107 0.2971 0.0359 0.027 Uiso 1 1 calc R . . . .
C22 C 0.9630(3) 0.33459(15) 0.0752(2) 0.0293(7) Uani 1 1 d . . . . .
H22 H 1.0093 0.3109 0.0382 0.035 Uiso 1 1 calc R . . . .
C23 C 1.0135(3) 0.37751(15) 0.1296(2) 0.0304(7) Uani 1 1 d . . . . .
H23 H 1.0943 0.3835 0.1293 0.036 Uiso 1 1 calc R . . . .
C24 C 0.9467(3) 0.41207(14) 0.1848(2) 0.0279(7) Uani 1 1 d . . . . .
H24 H 0.9816 0.4416 0.2220 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8294(3) 0.40318(13) 0.18518(19) 0.0221(6) Uani 1 1 d . . . . .
H25 H 0.7837 0.4264 0.2233 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5493(2) 0.41180(12) 0.14277(18) 0.0177(5) Uani 1 1 d . . . . .
C27 C 0.4377(3) 0.40933(13) 0.1742(2) 0.0236(6) Uani 1 1 d . . . . .
H27 H 0.4072 0.3732 0.1938 0.028 Uiso 1 1 calc R . . . .
C28 C 0.3715(3) 0.45927(14) 0.1768(2) 0.0270(6) Uani 1 1 d . . . . .
H28 H 0.2961 0.4577 0.1991 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4158(3) 0.51170(13) 0.1469(2) 0.0277(7) Uani 1 1 d . . . . .
H29 H 0.3706 0.5462 0.1491 0.033 Uiso 1 1 calc R . . . .
C30 C 0.5249(3) 0.51421(13) 0.1141(2) 0.0276(7) Uani 1 1 d . . . . .
H30 H 0.5541 0.5504 0.0934 0.033 Uiso 1 1 calc R . . . .
C31 C 0.5925(3) 0.46437(13) 0.1110(2) 0.0222(6) Uani 1 1 d . . . . .
H31 H 0.6673 0.4661 0.0875 0.027 Uiso 1 1 calc R . . . .
Cl61 Cl 0.16640(12) 0.38117(6) 0.34584(7) 0.0637(3) Uani 1 1 d . . . . .
Cl62 Cl 0.29842(12) 0.47640(5) 0.43211(8) 0.0621(3) Uani 1 1 d . . . . .
C61 C 0.2543(4) 0.40340(16) 0.4377(3) 0.0425(9) Uani 1 1 d . . . . .
H61A H 0.3233 0.3781 0.4413 0.051 Uiso 1 1 calc R . . . .
H61B H 0.2126 0.3977 0.4946 0.051 Uiso 1 1 calc R . . . .
Cl51 Cl 0.78998(11) 0.59215(5) 0.05614(10) 0.0697(4) Uani 1 1 d . . . . .
Cl52 Cl 0.84736(8) 0.70872(5) 0.11776(7) 0.0478(2) Uani 1 1 d . . . . .
C51 C 0.7353(3) 0.65846(16) 0.0954(3) 0.0359(8) Uani 1 1 d . . . . .
H51A H 0.6934 0.6516 0.1518 0.043 Uiso 1 1 calc R . . . .
H51B H 0.6803 0.6748 0.0489 0.043 Uiso 1 1 calc R . . . .
Cl71 Cl 0.12796(8) 0.56746(5) 0.24367(6) 0.0459(2) Uani 1 1 d . . . . .
Cl72 Cl 0.11785(9) 0.53118(4) 0.05393(7) 0.0471(2) Uani 1 1 d . . . . .
C71 C 0.1171(3) 0.59062(16) 0.1288(3) 0.0384(8) Uani 1 1 d . . . . .
H71A H 0.0451 0.6130 0.1183 0.046 Uiso 1 1 calc R . . . .
H71B H 0.1824 0.6168 0.1164 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl1 2.3097(6) . ?
Pd Cl2 2.3506(7) . ?
Pd P 2.1823(7) . ?
Pd N1 2.043(2) . ?
P N2 1.737(2) . ?
P C20 1.790(3) . ?
P C26 1.801(3) . ?
N1 C1 1.295(4) . ?
N1 C2 1.441(3) . ?
N2 C1 1.365(4) . ?
N2 C11 1.459(3) . ?
C1 H1 1.03(3) . ?
C2 C3 1.398(4) . ?
C2 C7 1.398(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.502(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.391(4) . ?
C5 C9 1.507(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C10 1.500(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.400(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.500(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C14 C15 1.389(5) . ?
C14 C18 1.512(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 C19 1.509(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.399(4) . ?
C20 C25 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(4) . ?
C26 C31 1.392(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
Cl61 C61 1.735(4) . ?
Cl62 C61 1.752(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl51 C51 1.753(4) . ?
Cl52 C51 1.761(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl71 C71 1.766(4) . ?
Cl72 C71 1.750(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd Cl2 92.87(2) . . ?
P Pd Cl1 88.89(2) . . ?
P Pd Cl2 175.22(3) . . ?
N1 Pd Cl1 172.48(7) . . ?
N1 Pd Cl2 94.63(7) . . ?
N1 Pd P 83.59(7) . . ?
N2 P Pd 101.07(8) . . ?
N2 P C20 105.13(12) . . ?
N2 P C26 106.90(12) . . ?
C20 P Pd 122.31(10) . . ?
C20 P C26 108.75(13) . . ?
C26 P Pd 111.22(9) . . ?
C1 N1 Pd 118.12(19) . . ?
C1 N1 C2 118.3(2) . . ?
C2 N1 Pd 123.53(17) . . ?
C1 N2 P 115.10(18) . . ?
C1 N2 C11 119.5(2) . . ?
C11 N2 P 122.65(18) . . ?
N1 C1 N2 121.5(2) . . ?
N1 C1 H1 122.8(18) . . ?
N2 C1 H1 115.8(18) . . ?
C3 C2 N1 119.2(2) . . ?
C3 C2 C7 121.6(3) . . ?
C7 C2 N1 119.2(2) . . ?
C2 C3 C8 121.1(3) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C8 121.2(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C9 121.4(3) . . ?
C6 C5 C9 120.5(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C10 121.1(3) . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 C10 120.7(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 120.5(3) . . ?
C16 C11 N2 118.0(2) . . ?
C16 C11 C12 121.4(3) . . ?
C11 C12 C17 123.1(3) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C17 119.5(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(3) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 C18 121.3(3) . . ?
C15 C14 C18 120.4(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C19 122.4(3) . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 C19 119.1(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P 119.5(2) . . ?
C25 C20 P 120.9(2) . . ?
C25 C20 C21 119.4(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P 117.4(2) . . ?
C31 C26 P 122.5(2) . . ?
C31 C26 C27 119.9(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 C26 119.1(3) . . ?
C30 C31 H31 120.4 . . ?
Cl61 C61 Cl62 114.1(2) . . ?
Cl61 C61 H61A 108.7 . . ?
Cl61 C61 H61B 108.7 . . ?
Cl62 C61 H61A 108.7 . . ?
Cl62 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
Cl51 C51 Cl52 110.55(19) . . ?
Cl51 C51 H51A 109.5 . . ?
Cl51 C51 H51B 109.5 . . ?
Cl52 C51 H51A 109.5 . . ?
Cl52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
Cl71 C71 H71A 109.4 . . ?
Cl71 C71 H71B 109.4 . . ?
Cl72 C71 Cl71 111.3(2) . . ?
Cl72 C71 H71A 109.4 . . ?
Cl72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd P N2 C1 -7.3(2) . . . . ?
Pd P N2 C11 153.72(19) . . . . ?
Pd P C20 C21 -10.3(3) . . . . ?
Pd P C20 C25 175.16(19) . . . . ?
Pd P C26 C27 60.3(2) . . . . ?
Pd P C26 C31 -114.6(2) . . . . ?
Pd N1 C1 N2 3.5(3) . . . . ?
Pd N1 C2 C3 -83.9(3) . . . . ?
Pd N1 C2 C7 93.1(3) . . . . ?
P N2 C1 N1 3.2(3) . . . . ?
P N2 C11 C12 87.1(3) . . . . ?
P N2 C11 C16 -90.2(3) . . . . ?
P C20 C21 C22 -173.9(2) . . . . ?
P C20 C25 C24 174.8(2) . . . . ?
P C26 C27 C28 -177.3(2) . . . . ?
P C26 C31 C30 177.0(2) . . . . ?
N1 C2 C3 C4 179.1(2) . . . . ?
N1 C2 C3 C8 -1.1(4) . . . . ?
N1 C2 C7 C6 -179.6(2) . . . . ?
N1 C2 C7 C10 0.5(4) . . . . ?
N2 P C20 C21 103.7(2) . . . . ?
N2 P C20 C25 -70.9(3) . . . . ?
N2 P C26 C27 -49.1(3) . . . . ?
N2 P C26 C31 136.0(2) . . . . ?
N2 C11 C12 C13 -176.6(2) . . . . ?
N2 C11 C12 C17 3.4(4) . . . . ?
N2 C11 C16 C15 177.3(2) . . . . ?
N2 C11 C16 C19 -3.7(4) . . . . ?
C1 N1 C2 C3 94.8(3) . . . . ?
C1 N1 C2 C7 -88.3(3) . . . . ?
C1 N2 C11 C12 -112.7(3) . . . . ?
C1 N2 C11 C16 70.0(3) . . . . ?
C2 N1 C1 N2 -175.2(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C2 C7 C6 -2.7(4) . . . . ?
C3 C2 C7 C10 177.4(3) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 C9 177.7(3) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C5 C6 C7 C10 -179.1(3) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C7 C2 C3 C8 -178.0(3) . . . . ?
C8 C3 C4 C5 -179.9(3) . . . . ?
C9 C5 C6 C7 -178.2(3) . . . . ?
C11 N2 C1 N1 -158.4(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C12 C11 C16 C19 179.0(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C18 -179.1(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C14 C15 C16 C19 -179.7(3) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
C16 C11 C12 C17 -179.3(3) . . . . ?
C17 C12 C13 C14 179.3(3) . . . . ?
C18 C14 C15 C16 179.8(3) . . . . ?
C20 P N2 C1 -135.4(2) . . . . ?
C20 P N2 C11 25.6(2) . . . . ?
C20 P C26 C27 -162.2(2) . . . . ?
C20 P C26 C31 22.9(3) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C21 C20 C25 C24 0.2(4) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C20 -0.7(5) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C26 P N2 C1 109.1(2) . . . . ?
C26 P N2 C11 -89.9(2) . . . . ?
C26 P C20 C21 -142.1(2) . . . . ?
C26 P C20 C25 43.3(3) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C26 C31 C30 2.2(4) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C26 -0.9(5) . . . . ?
C31 C26 C27 C28 -2.3(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -13 -5 0.0288 -1.0000 -12.9999 -5.0000 0.0216 0.2868 0.9909
1 13 5 0.0288 1.0000 12.9999 5.0000 -0.0216 -0.2868 -0.9909
-2 -7 8 0.1242 -2.0000 -7.0000 8.0000 0.0955 -0.9452 0.2786
-7 4 0 0.0100 -7.0000 4.0000 -0.0000 0.9595 -0.0266 -0.1052
7 -4 0 0.0100 7.0000 -4.0000 0.0000 -0.9595 0.0266 0.1052
2 13 -4 0.1054 2.0000 12.9999 -4.0000 -0.0622 0.6358 -0.7713
1 -1 -9 0.1112 1.0000 -1.0000 -9.0000 -0.0528 0.9068 0.2838

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            11.63364(14)
_cell_oxdiff_length_b            22.8982(3)
_cell_oxdiff_length_c            14.67719(14)
_cell_oxdiff_angle_alpha         90.0046(8)
_cell_oxdiff_angle_beta          92.3685(9)
_cell_oxdiff_angle_gamma         90.0805(10)
_cell_oxdiff_volume              3906.51(7)
_cell_oxdiff_measurement_reflns_used 96917
_diffrn_measurement_specimen_support 'polyimid foil'


#==end==


data_ga_vv2
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 16:52:38 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_vv2
_audit_block_refno               2295
_audit_block_usercomment         VV43_3

# start Validation Reply Form
_vrf_PLAT250_ga_vv2
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note
RESPONSE: disorder in BF4 anion and toluene solvent
;
# end Validation Reply Form


_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C62 H66 Cl2 N4 P2 Pd2, 2(B F4), C H2 Cl2, 0.5(C7 H8)'
_chemical_formula_sum            'C66.50 H72 B2 Cl4 F8 N4 P2 Pd2'
_chemical_formula_weight         1517.44
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.291(6)
_cell_length_b                   13.841(7)
_cell_length_c                   21.603(10)
_cell_angle_alpha                82.724(8)
_cell_angle_beta                 80.839(13)
_cell_angle_gamma                87.563(12)
_cell_volume                     3305(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.96
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8021

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.435
_diffrn_reflns_theta_min         1.864
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17078
_reflns_number_total             21848
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         21848
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0451P)²+8.9965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F11 \\sim B1-F12 \\sim B1-F13 \\sim B1-F14
 with sigma of 0.02
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F12-F13 \\sim F12-F14 \\sim F13-F14
 with sigma of 0.02
 B2A-F21A \\sim B2A-F22A \\sim B2A-F23A \\sim B2A-F24A \\sim B2B-F21B \\sim
B2B-F22B \\sim B2B-F23B ~
 B2B-F24B
 with sigma of 0.001
 F21A-F22A \\sim F21A-F23A \\sim F21A-F24A \\sim F22A-F23A \\sim F22A-F24A
\\sim F23A-F24A \\sim F21B-
 F22B \\sim F21B-F23B \\sim F21B-F24B \\sim F22B-F23B \\sim F22B-F24B \\sim
F23B-F24B
 with sigma of 0.001
 C92-C97 \\sim C96-C97
 with sigma of 0.01
3. Restrained atomic chiral volume
 C91
 fixed at 0 with sigma of 0.1
4. Rigid body (RIGU) restrains
 F21A, F22A, F23A, F24A, B2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F21B, F22B, F23B, F24B, B2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C92, C93, C94, C95, C96, C97
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=Sof(B2B)=1-FVAR(1)
 Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(B2A)=FVAR(1)
 Fixed Sof: C91(0.5) C92(0.5) H92(0.5) C93(0.5) H93(0.5) C94(0.5) H94(0.5)
 C95(0.5) H95(0.5) C96(0.5) H96(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C36(H36), C43(H43), C45(H45), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C92(H92),
  C93(H93), C94(H94), C95(H95), C96(H96)
6.c Fitted hexagon refined as free rotating group:
 C91(C92,C93,C94,C95,C96)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.05061(2) 0.32850(2) 0.26644(2) 0.01078(5) Uani 1 1 d . . . . .
Pd2 Pd 0.18906(2) 0.53645(2) 0.19851(2) 0.01147(5) Uani 1 1 d . . . . .
Cl1 Cl 0.03297(6) 0.43634(5) 0.17571(3) 0.01508(12) Uani 1 1 d . . . . .
Cl2 Cl 0.23788(6) 0.40348(5) 0.26754(3) 0.01841(13) Uani 1 1 d . . . . .
P1 P -0.10799(6) 0.24589(5) 0.26202(3) 0.01198(13) Uani 1 1 d . . . . .
P2 P 0.32751(6) 0.62003(5) 0.22638(3) 0.01194(13) Uani 1 1 d . . . . .
N1 N -0.09942(19) 0.15347(17) 0.32475(11) 0.0131(4) Uani 1 1 d . . . . .
N2 N 0.05701(19) 0.23873(17) 0.34648(11) 0.0126(4) Uani 1 1 d . . . . .
N3 N 0.3042(2) 0.73261(17) 0.18575(12) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.1623(2) 0.66025(17) 0.14163(11) 0.0135(4) Uani 1 1 d . . . . .
C1 C -0.0177(2) 0.1685(2) 0.36178(13) 0.0132(5) Uani 1 1 d . . . . .
H1 H -0.0152 0.1264 0.3999 0.016 Uiso 1 1 calc R . . . .
C2 C -0.1941(2) 0.08347(19) 0.34822(13) 0.0133(5) Uani 1 1 d . . . . .
C2BA C 0.1111(2) 0.3366(2) 0.42311(13) 0.0148(5) Uani 1 1 d . . . . .
C3 C -0.2912(2) 0.1091(2) 0.39279(13) 0.0150(5) Uani 1 1 d . . . . .
C4 C -0.3845(2) 0.0430(2) 0.41027(14) 0.0195(6) Uani 1 1 d . . . . .
H4 H -0.4520 0.0593 0.4397 0.023 Uiso 1 1 calc R . . . .
C5 C -0.3822(3) -0.0452(2) 0.38628(16) 0.0226(6) Uani 1 1 d . . . . .
C6 C -0.2803(3) -0.0712(2) 0.34653(17) 0.0231(6) Uani 1 1 d . . . . .
H6 H -0.2756 -0.1336 0.3322 0.028 Uiso 1 1 calc R . . . .
C7 C -0.1844(3) -0.0083(2) 0.32681(15) 0.0186(6) Uani 1 1 d . . . . .
C8 C -0.2976(3) 0.2007(2) 0.42379(14) 0.0200(6) Uani 1 1 d . . . . .
H8A H -0.2192 0.2316 0.4145 0.030 Uiso 1 1 calc GR . . . .
H8B H -0.3197 0.1848 0.4696 0.030 Uiso 1 1 calc GR . . . .
H8C H -0.3582 0.2455 0.4076 0.030 Uiso 1 1 calc GR . . . .
C9 C -0.4874(3) -0.1127(3) 0.4040(2) 0.0347(9) Uani 1 1 d . . . . .
H9A H -0.4932 -0.1392 0.4487 0.052 Uiso 1 1 calc GR . . . .
H9B H -0.4755 -0.1662 0.3778 0.052 Uiso 1 1 calc GR . . . .
H9C H -0.5615 -0.0764 0.3971 0.052 Uiso 1 1 calc GR . . . .
C10 C -0.0740(3) -0.0440(2) 0.28690(18) 0.0272(7) Uani 1 1 d . . . . .
H10A H -0.0828 -0.0305 0.2422 0.041 Uiso 1 1 calc GR . . . .
H10B H -0.0634 -0.1143 0.2981 0.041 Uiso 1 1 calc GR . . . .
H10C H -0.0038 -0.0105 0.2944 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.1383(2) 0.2582(2) 0.38806(12) 0.0131(5) Uani 1 1 d . . . . .
C12 C 0.2466(2) 0.2043(2) 0.38808(13) 0.0154(5) Uani 1 1 d . . . . .
C13 C 0.3265(3) 0.2319(2) 0.42530(14) 0.0184(5) Uani 1 1 d . . . . .
H13 H 0.4002 0.1965 0.4264 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3022(3) 0.3092(2) 0.46082(14) 0.0195(6) Uani 1 1 d . . . . .
C15 C 0.1935(3) 0.3605(2) 0.45974(14) 0.0179(5) Uani 1 1 d . . . . .
H15 H 0.1754 0.4128 0.4845 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2766(3) 0.1227(2) 0.34840(16) 0.0224(6) Uani 1 1 d . . . . .
H16A H 0.2229 0.0684 0.3649 0.034 Uiso 1 1 calc GR . . . .
H16B H 0.3599 0.1008 0.3497 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.2664 0.1455 0.3047 0.034 Uiso 1 1 calc GR . . . .
C17 C 0.3923(3) 0.3404(3) 0.49859(18) 0.0304(7) Uani 1 1 d . . . . .
H17A H 0.3637 0.3232 0.5438 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.4021 0.4110 0.4896 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.4696 0.3072 0.4870 0.046 Uiso 1 1 calc GR . . . .
C18 C -0.0014(3) 0.3980(2) 0.41886(15) 0.0210(6) Uani 1 1 d . . . . .
H18A H 0.0059 0.4374 0.3775 0.032 Uiso 1 1 calc GR . . . .
H18B H -0.0128 0.4409 0.4522 0.032 Uiso 1 1 calc GR . . . .
H18C H -0.0705 0.3555 0.4241 0.032 Uiso 1 1 calc GR . . . .
C19 C -0.0939(3) 0.1930(2) 0.19004(14) 0.0200(6) Uani 1 1 d . . . . .
C20 C 0.0079(3) 0.1338(3) 0.17493(17) 0.0320(8) Uani 1 1 d . . . . .
H20 H 0.0624 0.1185 0.2042 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0287(4) 0.0978(3) 0.1172(2) 0.0481(12) Uani 1 1 d . . . . .
H21 H 0.0964 0.0563 0.1072 0.058 Uiso 1 1 calc R . . . .
C22 C -0.0487(5) 0.1219(3) 0.07445(19) 0.0504(14) Uani 1 1 d . . . . .
H22 H -0.0343 0.0966 0.0350 0.060 Uiso 1 1 calc R . . . .
C23 C -0.1467(4) 0.1821(3) 0.08781(17) 0.0431(12) Uani 1 1 d . . . . .
H23 H -0.1988 0.1986 0.0574 0.052 Uiso 1 1 calc R . . . .
C24 C -0.1704(3) 0.2194(3) 0.14590(14) 0.0273(7) Uani 1 1 d . . . . .
H24 H -0.2375 0.2619 0.1550 0.033 Uiso 1 1 calc R . . . .
C25 C -0.2510(2) 0.3052(2) 0.27882(13) 0.0137(5) Uani 1 1 d . . . . .
C26 C -0.2555(2) 0.3931(2) 0.30421(14) 0.0164(5) Uani 1 1 d . . . . .
H26 H -0.1835 0.4240 0.3073 0.020 Uiso 1 1 calc R . . . .
C27 C -0.3666(3) 0.4353(2) 0.32502(15) 0.0203(6) Uani 1 1 d . . . . .
H27 H -0.3706 0.4948 0.3430 0.024 Uiso 1 1 calc R . . . .
C28 C -0.4711(3) 0.3907(2) 0.31945(15) 0.0216(6) Uani 1 1 d . . . . .
H28 H -0.5466 0.4193 0.3341 0.026 Uiso 1 1 calc R . . . .
C29 C -0.4666(3) 0.3042(2) 0.29257(15) 0.0212(6) Uani 1 1 d . . . . .
H29 H -0.5389 0.2751 0.2879 0.025 Uiso 1 1 calc R . . . .
C30 C -0.3571(2) 0.2604(2) 0.27263(14) 0.0172(5) Uani 1 1 d . . . . .
H30 H -0.3538 0.2007 0.2550 0.021 Uiso 1 1 calc R . . . .
C31 C 0.2240(2) 0.7354(2) 0.14474(13) 0.0150(5) Uani 1 1 d . . . . .
H31 H 0.2132 0.7938 0.1178 0.018 Uiso 1 1 calc R . . . .
C32 C 0.3885(2) 0.8100(2) 0.18226(14) 0.0163(5) Uani 1 1 d . . . . .
C33 C 0.3745(3) 0.8704(2) 0.23013(16) 0.0203(6) Uani 1 1 d . . . . .
C34 C 0.4650(3) 0.9360(2) 0.22927(18) 0.0262(7) Uani 1 1 d . . . . .
H34 H 0.4582 0.9770 0.2618 0.031 Uiso 1 1 calc R . . . .
C35 C 0.5648(3) 0.9435(2) 0.18244(17) 0.0255(7) Uani 1 1 d . . . . .
C36 C 0.5715(3) 0.8860(2) 0.13368(16) 0.0226(6) Uani 1 1 d . . . . .
H36 H 0.6373 0.8932 0.1002 0.027 Uiso 1 1 calc R . . . .
C37 C 0.4849(3) 0.8185(2) 0.13250(15) 0.0195(6) Uani 1 1 d . . . . .
C38 C 0.2645(3) 0.8703(3) 0.28055(19) 0.0322(8) Uani 1 1 d . . . . .
H38A H 0.1990 0.8380 0.2671 0.048 Uiso 1 1 calc GR . . . .
H38B H 0.2400 0.9376 0.2869 0.048 Uiso 1 1 calc GR . . . .
H38C H 0.2835 0.8352 0.3202 0.048 Uiso 1 1 calc GR . . . .
C39 C 0.6610(4) 1.0151(3) 0.1828(2) 0.0405(10) Uani 1 1 d . . . . .
H39A H 0.6350 1.0802 0.1658 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.7351 0.9956 0.1567 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.6757 1.0162 0.2263 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.4951(3) 0.7600(3) 0.07756(15) 0.0284(7) Uani 1 1 d . . . . .
H40A H 0.4722 0.6927 0.0930 0.043 Uiso 1 1 calc GR . . . .
H40B H 0.5781 0.7606 0.0556 0.043 Uiso 1 1 calc GR . . . .
H40C H 0.4416 0.7887 0.0482 0.043 Uiso 1 1 calc GR . . . .
C41 C 0.0744(2) 0.6694(2) 0.09977(12) 0.0131(5) Uani 1 1 d . . . . .
C42 C 0.0943(2) 0.6200(2) 0.04625(13) 0.0155(5) Uani 1 1 d . . . . .
C43 C 0.0079(3) 0.6291(2) 0.00667(13) 0.0178(5) Uani 1 1 d . . . . .
H43 H 0.0197 0.5951 -0.0294 0.021 Uiso 1 1 calc R . . . .
C44 C -0.0954(3) 0.6866(2) 0.01839(14) 0.0184(6) Uani 1 1 d . . . . .
C45 C -0.1116(2) 0.7355(2) 0.07175(14) 0.0179(5) Uani 1 1 d . . . . .
H45 H -0.1814 0.7755 0.0799 0.021 Uiso 1 1 calc R . . . .
C46 C -0.0291(2) 0.7275(2) 0.11342(13) 0.0149(5) Uani 1 1 d . . . . .
C47 C 0.2095(3) 0.5634(2) 0.02997(15) 0.0219(6) Uani 1 1 d . . . . .
H47A H 0.2771 0.6078 0.0219 0.033 Uiso 1 1 calc GR . . . .
H47B H 0.2064 0.5320 -0.0079 0.033 Uiso 1 1 calc GR . . . .
H47C H 0.2201 0.5136 0.0653 0.033 Uiso 1 1 calc GR . . . .
C48 C -0.1871(3) 0.6991(3) -0.02578(16) 0.0272(7) Uani 1 1 d . . . . .
H48A H -0.1531 0.6751 -0.0658 0.041 Uiso 1 1 calc GR . . . .
H48B H -0.2094 0.7683 -0.0337 0.041 Uiso 1 1 calc GR . . . .
H48C H -0.2585 0.6621 -0.0066 0.041 Uiso 1 1 calc GR . . . .
C49 C -0.0494(3) 0.7831(2) 0.17030(15) 0.0231(6) Uani 1 1 d . . . . .
H49A H -0.0328 0.7399 0.2077 0.035 Uiso 1 1 calc GR . . . .
H49B H -0.1329 0.8068 0.1772 0.035 Uiso 1 1 calc GR . . . .
H49C H 0.0043 0.8385 0.1629 0.035 Uiso 1 1 calc GR . . . .
C50 C 0.4802(2) 0.5834(2) 0.20182(13) 0.0152(5) Uani 1 1 d . . . . .
C51 C 0.5013(3) 0.5044(2) 0.16681(14) 0.0194(6) Uani 1 1 d . . . . .
H51 H 0.4361 0.4693 0.1587 0.023 Uiso 1 1 calc R . . . .
C52 C 0.6193(3) 0.4776(3) 0.14390(16) 0.0280(7) Uani 1 1 d . . . . .
H52 H 0.6343 0.4243 0.1198 0.034 Uiso 1 1 calc R . . . .
C53 C 0.7140(3) 0.5280(3) 0.15593(16) 0.0319(8) Uani 1 1 d . . . . .
H53 H 0.7939 0.5096 0.1397 0.038 Uiso 1 1 calc R . . . .
C54 C 0.6938(3) 0.6053(3) 0.19150(15) 0.0265(7) Uani 1 1 d . . . . .
H54 H 0.7597 0.6387 0.2005 0.032 Uiso 1 1 calc R . . . .
C55 C 0.5777(2) 0.6341(2) 0.21402(14) 0.0196(6) Uani 1 1 d . . . . .
H55 H 0.5639 0.6880 0.2377 0.023 Uiso 1 1 calc R . . . .
C56 C 0.3004(2) 0.6301(2) 0.30968(13) 0.0152(5) Uani 1 1 d . . . . .
C57 C 0.1800(3) 0.6375(2) 0.33795(14) 0.0196(6) Uani 1 1 d . . . . .
H57 H 0.1177 0.6401 0.3129 0.024 Uiso 1 1 calc R . . . .
C58 C 0.1525(3) 0.6409(3) 0.40238(15) 0.0254(7) Uani 1 1 d . . . . .
H58 H 0.0712 0.6465 0.4216 0.030 Uiso 1 1 calc R . . . .
C59 C 0.2433(3) 0.6361(3) 0.43907(16) 0.0307(8) Uani 1 1 d . . . . .
H59 H 0.2241 0.6385 0.4833 0.037 Uiso 1 1 calc R . . . .
C60 C 0.3620(3) 0.6279(3) 0.41129(16) 0.0279(7) Uani 1 1 d . . . . .
H60 H 0.4237 0.6242 0.4367 0.034 Uiso 1 1 calc R . . . .
C61 C 0.3917(3) 0.6250(2) 0.34665(14) 0.0194(6) Uani 1 1 d . . . . .
H61 H 0.4733 0.6196 0.3278 0.023 Uiso 1 1 calc R . . . .
F11 F 0.7224(2) 0.67507(17) 0.32957(11) 0.0370(5) Uani 1 1 d D . . . .
F12 F 0.8060(2) 0.56373(16) 0.39680(10) 0.0362(5) Uani 1 1 d D . . . .
F13 F 0.8896(2) 0.71195(18) 0.36716(15) 0.0499(7) Uani 1 1 d D . . . .
F14 F 0.90305(19) 0.60079(17) 0.29707(10) 0.0361(5) Uani 1 1 d D . . . .
B1 B 0.8309(3) 0.6384(3) 0.34757(18) 0.0242(7) Uani 1 1 d D . . . .
F21A F 0.7790(4) -0.0527(3) 1.0108(2) 0.056(2) Uani 0.642(6) 1 d D U P A 1
F22A F 0.6509(3) 0.0755(3) 1.02221(17) 0.0413(12) Uani 0.642(6) 1 d D U P A 1
F23A F 0.8247(3) 0.0931(2) 0.95461(14) 0.0379(10) Uani 0.642(6) 1 d D U P A 1
F24A F 0.6766(3) 0.0057(3) 0.9320(2) 0.0752(18) Uani 0.642(6) 1 d D U P A 1
B2A B 0.7328(2) 0.03039(18) 0.97991(12) 0.0265(13) Uani 0.642(6) 1 d D U P A 1
F21B F 0.7823(7) -0.0395(6) 1.0044(4) 0.046(3) Uani 0.358(6) 1 d D U P A 2
F22B F 0.6791(9) 0.1037(5) 1.0021(4) 0.099(4) Uani 0.358(6) 1 d D U P A 2
F23B F 0.7623(6) 0.0479(6) 0.9111(3) 0.087(4) Uani 0.358(6) 1 d D U P A 2
F24B F 0.6023(5) -0.0267(6) 0.9711(4) 0.078(3) Uani 0.358(6) 1 d D U P A 2
B2B B 0.7065(5) 0.0213(4) 0.9722(3) 0.048(3) Uani 0.358(6) 1 d D U P A 2
Cl11 Cl 0.3358(2) 0.17446(18) 0.17418(9) 0.1128(8) Uani 1 1 d . . . . .
Cl12 Cl 0.5124(2) 0.27767(18) 0.08390(11) 0.1144(8) Uani 1 1 d . . . . .
C81 C 0.4285(5) 0.1688(4) 0.1012(2) 0.0554(13) Uani 1 1 d . . . . .
H81A H 0.3792 0.1638 0.0678 0.066 Uiso 1 1 calc R . . . .
H81B H 0.4832 0.1111 0.1036 0.066 Uiso 1 1 calc R . . . .
C91 C -0.0015(6) -0.0475(4) 0.4810(3) 0.0347(15) Uani 0.5 1 d . U P B -3
C92 C -0.1091(5) -0.0039(5) 0.5054(3) 0.035(2) Uani 0.5 1 d DG U P B -3
H92 H -0.1832 -0.0288 0.4998 0.042 Uiso 0.5 1 calc R . P B -3
C93 C -0.1081(7) 0.0763(5) 0.5382(3) 0.056(2) Uani 0.5 1 d G U P B -3
H93 H -0.1816 0.1061 0.5548 0.067 Uiso 0.5 1 calc R . P B -3
C94 C 0.0004(8) 0.1128(4) 0.5464(3) 0.087(5) Uani 0.5 1 d G U P B -3
H94 H 0.0010 0.1675 0.5688 0.105 Uiso 0.5 1 calc R . P B -3
C95 C 0.1079(7) 0.0691(5) 0.5220(3) 0.059(2) Uani 0.5 1 d G U P B -3
H95 H 0.1820 0.0940 0.5277 0.070 Uiso 0.5 1 calc R . P B -3
C96 C 0.1069(5) -0.0111(5) 0.4893(3) 0.053(3) Uani 0.5 1 d DG U P B -3
H96 H 0.1804 -0.0409 0.4726 0.064 Uiso 0.5 1 calc R . P B -3
C97 C -0.0020(10) -0.1288(10) 0.4485(5) 0.086(5) Uani 0.5 1 d D U P B -3
H97A H -0.0752 -0.1655 0.4647 0.130 Uiso 0.5 1 calc GR . P B -3
H97B H 0.0683 -0.1706 0.4548 0.130 Uiso 0.5 1 calc GR . P B -3
H97C H 0.0004 -0.1072 0.4034 0.130 Uiso 0.5 1 calc GR . P B -3


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3383(11) . ?
Pd1 Cl2 2.3994(12) . ?
Pd1 P1 2.1861(11) . ?
Pd1 N2 2.007(2) . ?
Pd2 Cl1 2.4343(11) . ?
Pd2 Cl2 2.3227(11) . ?
Pd2 P2 2.1848(10) . ?
Pd2 N4 2.019(2) . ?
P1 N1 1.753(2) . ?
P1 C19 1.783(3) . ?
P1 C25 1.786(3) . ?
P2 N3 1.721(3) . ?
P2 C50 1.793(3) . ?
P2 C56 1.799(3) . ?
N1 C1 1.352(4) . ?
N1 C2 1.459(3) . ?
N2 C1 1.291(3) . ?
N2 C11 1.438(4) . ?
N3 C31 1.360(4) . ?
N3 C32 1.450(3) . ?
N4 C31 1.290(3) . ?
N4 C41 1.437(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(4) . ?
C2 C7 1.400(4) . ?
C2BA C11 1.397(4) . ?
C2BA C15 1.389(4) . ?
C2BA C18 1.506(4) . ?
C3 C4 1.399(4) . ?
C3 C8 1.501(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.385(5) . ?
C5 C9 1.513(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C7 C10 1.501(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(4) . ?
C12 C13 1.394(4) . ?
C12 C16 1.498(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 C15 1.394(4) . ?
C14 C17 1.509(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.403(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 C30 1.404(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.396(4) . ?
C32 C37 1.400(4) . ?
C33 C34 1.392(4) . ?
C33 C38 1.515(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C35 C36 1.389(5) . ?
C35 C39 1.503(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 C40 1.506(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.400(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.388(4) . ?
C42 C47 1.505(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(4) . ?
C44 C45 1.393(4) . ?
C44 C48 1.507(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C46 C49 1.513(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.398(4) . ?
C50 C55 1.407(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.403(4) . ?
C56 C61 1.395(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(4) . ?
C61 H61 0.9500 . ?
F11 B1 1.400(4) . ?
F12 B1 1.389(4) . ?
F13 B1 1.382(4) . ?
F14 B1 1.396(4) . ?
F21A B2A 1.3804(19) . ?
F22A B2A 1.3806(18) . ?
F23A B2A 1.3806(18) . ?
F24A B2A 1.3805(18) . ?
F21B B2B 1.3804(18) . ?
F22B B2B 1.3806(19) . ?
F23B B2B 1.3805(19) . ?
F24B B2B 1.3806(19) . ?
Cl11 C81 1.756(5) . ?
Cl12 C81 1.781(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.400(15) . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 87.00(3) . . ?
P1 Pd1 Cl1 94.93(3) . . ?
P1 Pd1 Cl2 173.51(3) . . ?
N2 Pd1 Cl1 176.86(7) . . ?
N2 Pd1 Cl2 94.74(7) . . ?
N2 Pd1 P1 83.62(7) . . ?
Cl2 Pd2 Cl1 86.54(4) . . ?
P2 Pd2 Cl1 175.52(2) . . ?
P2 Pd2 Cl2 89.58(4) . . ?
N4 Pd2 Cl1 100.19(7) . . ?
N4 Pd2 Cl2 173.27(7) . . ?
N4 Pd2 P2 83.69(7) . . ?
Pd1 Cl1 Pd2 90.36(3) . . ?
Pd2 Cl2 Pd1 91.60(4) . . ?
N1 P1 Pd1 100.28(8) . . ?
N1 P1 C19 109.25(14) . . ?
N1 P1 C25 106.39(12) . . ?
C19 P1 Pd1 111.43(10) . . ?
C19 P1 C25 111.20(15) . . ?
C25 P1 Pd1 117.36(10) . . ?
N3 P2 Pd2 100.73(9) . . ?
N3 P2 C50 107.47(12) . . ?
N3 P2 C56 108.78(13) . . ?
C50 P2 Pd2 116.65(11) . . ?
C50 P2 C56 110.74(13) . . ?
C56 P2 Pd2 111.69(9) . . ?
C1 N1 P1 114.32(18) . . ?
C1 N1 C2 119.6(2) . . ?
C2 N1 P1 123.33(18) . . ?
C1 N2 Pd1 119.28(19) . . ?
C1 N2 C11 121.1(2) . . ?
C11 N2 Pd1 119.44(17) . . ?
C31 N3 P2 115.29(19) . . ?
C31 N3 C32 121.8(2) . . ?
C32 N3 P2 120.64(19) . . ?
C31 N4 Pd2 118.4(2) . . ?
C31 N4 C41 118.7(2) . . ?
C41 N4 Pd2 122.88(17) . . ?
N1 C1 H1 119.3 . . ?
N2 C1 N1 121.4(2) . . ?
N2 C1 H1 119.3 . . ?
C3 C2 N1 119.1(2) . . ?
C7 C2 N1 119.1(2) . . ?
C7 C2 C3 121.7(2) . . ?
C11 C2BA C18 121.3(3) . . ?
C15 C2BA C11 118.5(3) . . ?
C15 C2BA C18 120.1(3) . . ?
C2 C3 C8 123.7(2) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C8 119.0(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C9 120.8(3) . . ?
C6 C5 C9 120.7(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C10 123.3(3) . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C10 118.8(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2BA C11 N2 118.0(2) . . ?
C2BA C11 C12 122.1(3) . . ?
C12 C11 N2 119.6(2) . . ?
C11 C12 C16 121.5(3) . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 C16 121.4(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(3) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C17 121.4(3) . . ?
C15 C14 C17 119.8(3) . . ?
C2BA C15 C14 121.2(3) . . ?
C2BA C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2BA C18 H18A 109.5 . . ?
C2BA C18 H18B 109.5 . . ?
C2BA C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 117.3(3) . . ?
C24 C19 P1 122.0(3) . . ?
C24 C19 C20 120.1(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.8(4) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 P1 117.9(2) . . ?
C26 C25 C30 120.6(3) . . ?
C30 C25 P1 121.2(2) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
N3 C31 H31 119.3 . . ?
N4 C31 N3 121.4(3) . . ?
N4 C31 H31 119.3 . . ?
C33 C32 N3 119.1(2) . . ?
C33 C32 C37 122.2(3) . . ?
C37 C32 N3 118.7(3) . . ?
C32 C33 C38 123.3(3) . . ?
C34 C33 C32 117.4(3) . . ?
C34 C33 C38 119.3(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 C39 120.9(3) . . ?
C36 C35 C39 120.7(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(3) . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C40 122.6(3) . . ?
C36 C37 C32 117.8(3) . . ?
C36 C37 C40 119.6(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 119.0(2) . . ?
C42 C41 C46 121.6(3) . . ?
C46 C41 N4 119.4(2) . . ?
C41 C42 C47 120.9(3) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 C47 120.8(3) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 C48 121.8(3) . . ?
C45 C44 C48 119.8(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.1(3) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C49 121.8(3) . . ?
C45 C46 C41 117.9(3) . . ?
C45 C46 C49 120.3(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 P2 118.0(2) . . ?
C51 C50 C55 119.7(3) . . ?
C55 C50 P2 122.2(2) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(3) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.9(3) . . ?
C54 C55 H55 120.1 . . ?
C57 C56 P2 116.7(2) . . ?
C61 C56 P2 123.1(2) . . ?
C61 C56 C57 120.0(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(3) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 120.4 . . ?
C60 C61 C56 119.3(3) . . ?
C60 C61 H61 120.4 . . ?
F12 B1 F11 108.5(3) . . ?
F12 B1 F14 108.7(3) . . ?
F13 B1 F11 109.5(3) . . ?
F13 B1 F12 109.9(3) . . ?
F13 B1 F14 110.0(3) . . ?
F14 B1 F11 110.2(3) . . ?
F21A B2A F22A 109.47(7) . . ?
F21A B2A F23A 109.48(7) . . ?
F21A B2A F24A 109.47(7) . . ?
F23A B2A F22A 109.49(7) . . ?
F23A B2A F24A 109.41(7) . . ?
F24A B2A F22A 109.52(7) . . ?
F21B B2B F22B 109.48(7) . . ?
F21B B2B F23B 109.47(7) . . ?
F21B B2B F24B 109.47(7) . . ?
F22B B2B F24B 109.47(7) . . ?
F23B B2B F22B 109.46(7) . . ?
F23B B2B F24B 109.47(7) . . ?
Cl11 C81 Cl12 107.3(3) . . ?
Cl11 C81 H81A 110.3 . . ?
Cl11 C81 H81B 110.3 . . ?
Cl12 C81 H81A 110.3 . . ?
Cl12 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 120.2(4) . . ?
C96 C91 C97 119.8(4) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 N1 C1 10.7(2) . . . . ?
Pd1 P1 N1 C2 171.9(2) . . . . ?
Pd1 P1 C19 C20 54.7(3) . . . . ?
Pd1 P1 C19 C24 -116.3(2) . . . . ?
Pd1 P1 C25 C26 -10.9(3) . . . . ?
Pd1 P1 C25 C30 175.30(19) . . . . ?
Pd1 N2 C1 N1 0.7(4) . . . . ?
Pd1 N2 C11 C2BA 72.5(3) . . . . ?
Pd1 N2 C11 C12 -101.8(3) . . . . ?
Pd2 P2 N3 C31 -7.6(2) . . . . ?
Pd2 P2 N3 C32 -170.6(2) . . . . ?
Pd2 P2 C50 C51 -0.1(3) . . . . ?
Pd2 P2 C50 C55 176.8(2) . . . . ?
Pd2 P2 C56 C57 -34.8(3) . . . . ?
Pd2 P2 C56 C61 141.2(2) . . . . ?
Pd2 N4 C31 N3 -0.9(4) . . . . ?
Pd2 N4 C41 C42 -71.1(3) . . . . ?
Pd2 N4 C41 C46 108.9(3) . . . . ?
P1 N1 C1 N2 -8.4(3) . . . . ?
P1 N1 C2 C3 -84.6(3) . . . . ?
P1 N1 C2 C7 96.9(3) . . . . ?
P1 C19 C20 C21 -174.5(3) . . . . ?
P1 C19 C24 C23 173.7(2) . . . . ?
P1 C25 C26 C27 -172.2(2) . . . . ?
P1 C25 C30 C29 173.1(2) . . . . ?
P2 N3 C31 N4 6.3(4) . . . . ?
P2 N3 C32 C33 -87.2(3) . . . . ?
P2 N3 C32 C37 89.7(3) . . . . ?
P2 C50 C51 C52 176.3(2) . . . . ?
P2 C50 C55 C54 -177.1(2) . . . . ?
P2 C56 C57 C58 177.0(3) . . . . ?
P2 C56 C61 C60 -176.3(3) . . . . ?
N1 P1 C19 C20 -55.2(3) . . . . ?
N1 P1 C19 C24 133.8(2) . . . . ?
N1 P1 C25 C26 100.3(2) . . . . ?
N1 P1 C25 C30 -73.5(3) . . . . ?
N1 C2 C3 C4 175.1(2) . . . . ?
N1 C2 C3 C8 -7.1(4) . . . . ?
N1 C2 C7 C6 -175.5(3) . . . . ?
N1 C2 C7 C10 7.9(4) . . . . ?
N2 C11 C12 C13 174.6(2) . . . . ?
N2 C11 C12 C16 -3.6(4) . . . . ?
N3 P2 C50 C51 -112.2(2) . . . . ?
N3 P2 C50 C55 64.7(3) . . . . ?
N3 P2 C56 C57 75.5(2) . . . . ?
N3 P2 C56 C61 -108.5(3) . . . . ?
N3 C32 C33 C34 172.4(3) . . . . ?
N3 C32 C33 C38 -10.0(5) . . . . ?
N3 C32 C37 C36 -173.2(3) . . . . ?
N3 C32 C37 C40 8.9(4) . . . . ?
N4 C41 C42 C43 179.5(2) . . . . ?
N4 C41 C42 C47 -4.1(4) . . . . ?
N4 C41 C46 C45 179.4(2) . . . . ?
N4 C41 C46 C49 1.5(4) . . . . ?
C1 N1 C2 C3 75.7(3) . . . . ?
C1 N1 C2 C7 -102.9(3) . . . . ?
C1 N2 C11 C2BA -102.7(3) . . . . ?
C1 N2 C11 C12 83.0(3) . . . . ?
C2 N1 C1 N2 -170.4(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2BA C11 C12 C13 0.5(4) . . . . ?
C2BA C11 C12 C16 -177.7(3) . . . . ?
C3 C2 C7 C6 6.0(4) . . . . ?
C3 C2 C7 C10 -170.6(3) . . . . ?
C3 C4 C5 C6 4.0(5) . . . . ?
C3 C4 C5 C9 -177.2(3) . . . . ?
C4 C5 C6 C7 -4.5(5) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C5 C6 C7 C10 176.3(3) . . . . ?
C7 C2 C3 C4 -6.4(4) . . . . ?
C7 C2 C3 C8 171.4(3) . . . . ?
C8 C3 C4 C5 -176.6(3) . . . . ?
C9 C5 C6 C7 176.7(3) . . . . ?
C11 N2 C1 N1 175.9(2) . . . . ?
C11 C2BA C15 C14 1.3(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C12 C13 C14 C17 -177.4(3) . . . . ?
C13 C14 C15 C2BA -1.1(4) . . . . ?
C15 C2BA C11 N2 -175.2(2) . . . . ?
C15 C2BA C11 C12 -1.0(4) . . . . ?
C16 C12 C13 C14 177.9(3) . . . . ?
C17 C14 C15 C2BA 177.0(3) . . . . ?
C18 C2BA C11 N2 1.3(4) . . . . ?
C18 C2BA C11 C12 175.5(3) . . . . ?
C18 C2BA C15 C14 -175.3(3) . . . . ?
C19 P1 N1 C1 127.9(2) . . . . ?
C19 P1 N1 C2 -70.9(2) . . . . ?
C19 P1 C25 C26 -140.8(2) . . . . ?
C19 P1 C25 C30 45.4(3) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C20 C19 C24 C23 2.9(4) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 -1.0(5) . . . . ?
C24 C19 C20 C21 -3.2(5) . . . . ?
C25 P1 N1 C1 -112.0(2) . . . . ?
C25 P1 N1 C2 49.2(2) . . . . ?
C25 P1 C19 C20 -172.3(2) . . . . ?
C25 P1 C19 C24 16.7(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 1.8(5) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C30 C25 C26 C27 1.6(4) . . . . ?
C31 N3 C32 C33 110.8(3) . . . . ?
C31 N3 C32 C37 -72.2(4) . . . . ?
C31 N4 C41 C42 111.4(3) . . . . ?
C31 N4 C41 C46 -68.6(3) . . . . ?
C32 N3 C31 N4 169.1(3) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C33 C32 C37 C36 3.6(4) . . . . ?
C33 C32 C37 C40 -174.3(3) . . . . ?
C33 C34 C35 C36 2.6(5) . . . . ?
C33 C34 C35 C39 180.0(3) . . . . ?
C34 C35 C36 C37 -3.4(5) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C35 C36 C37 C40 178.4(3) . . . . ?
C37 C32 C33 C34 -4.4(5) . . . . ?
C37 C32 C33 C38 173.2(3) . . . . ?
C38 C33 C34 C35 -176.5(3) . . . . ?
C39 C35 C36 C37 179.2(3) . . . . ?
C41 N4 C31 N3 176.7(2) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C41 C46 C45 -0.5(4) . . . . ?
C42 C41 C46 C49 -178.4(3) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C42 C43 C44 C48 177.9(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C41 1.2(4) . . . . ?
C44 C45 C46 C49 179.1(3) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
C46 C41 C42 C47 175.9(3) . . . . ?
C47 C42 C43 C44 -175.4(3) . . . . ?
C48 C44 C45 C46 -179.1(3) . . . . ?
C50 P2 N3 C31 115.0(2) . . . . ?
C50 P2 N3 C32 -48.1(3) . . . . ?
C50 P2 C56 C57 -166.6(2) . . . . ?
C50 P2 C56 C61 9.4(3) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C51 C50 C55 C54 -0.2(4) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C55 -1.5(5) . . . . ?
C53 C54 C55 C50 1.3(5) . . . . ?
C55 C50 C51 C52 -0.6(4) . . . . ?
C56 P2 N3 C31 -125.1(2) . . . . ?
C56 P2 N3 C32 71.9(2) . . . . ?
C56 P2 C50 C51 129.1(2) . . . . ?
C56 P2 C50 C55 -54.0(3) . . . . ?
C56 C57 C58 C59 -0.6(5) . . . . ?
C57 C56 C61 C60 -0.4(5) . . . . ?
C57 C58 C59 C60 0.0(6) . . . . ?
C58 C59 C60 C61 0.4(6) . . . . ?
C59 C60 C61 C56 -0.2(5) . . . . ?
C61 C56 C57 C58 0.8(5) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C91 C92 C93 179.4(8) . . . . ?
C97 C91 C96 C95 -179.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_vv4
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 17:04:23 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_vv4
_audit_block_refno               2307
_audit_block_usercomment         tr1533


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H45 N2 P Rh, B F4, C H2 Cl2'
_chemical_formula_sum            'C40 H47 B Cl2 F4 N2 P Rh'
_chemical_formula_weight         847.38
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.435(5)
_cell_length_b                   15.735(7)
_cell_length_c                   19.553(8)
_cell_angle_alpha                89.234(11)
_cell_angle_beta                 89.261(14)
_cell_angle_gamma                89.370(9)
_cell_volume                     3825(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.8467

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.638
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19118
_reflns_number_total             25065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         25065
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0410P)²+3.8552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F11 \\sim B1-F12 \\sim B1-F13 \\sim B1-F14
 with sigma of 0.02
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F12-F13 \\sim F12-F14 \\sim F13-F14
 with sigma of 0.02
 B2-F21 \\sim B2-F22 \\sim B2-F23 \\sim B2-F24 \\sim B2-F32 \\sim B2-F33 \\sim
B2-F34
 with sigma of 0.02
 F21-F22 \\sim F21-F23 \\sim F21-F24 \\sim F22-F23 \\sim F22-F24 \\sim F23-F24
\\sim F21-F32 \\sim F21-F33
 \\sim F21-F34 \\sim F32-F33 \\sim F32-F34 \\sim F33-F34
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 B2, F21, F22, F23, F24, F32, F33, F34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{Cl11, Cl12, C91} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl21, Cl22, C92}
5. Others
 Sof(F33)=Sof(F34)=Sof(F32)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C38(H38A,H38B), C39(H39A,H39B), C84(H84A,
 H84B), C85(H85A,H85B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C51(H51),
  C54(H54), C56(H56), C63(H63), C65(H65), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.23748(2) 0.27319(2) 0.25073(2) 0.01120(4) Uani 1 1 d . . . . .
P1 P 0.28445(4) 0.26647(3) 0.36057(2) 0.01085(9) Uani 1 1 d . . . . .
N1 N 0.40162(14) 0.24864(11) 0.23650(8) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.42374(13) 0.25006(11) 0.35431(8) 0.0119(3) Uani 1 1 d . . . . .
C1 C 0.46286(16) 0.24266(13) 0.28937(10) 0.0121(4) Uani 1 1 d . . . . .
H1 H 0.5377 0.2328 0.2826 0.015 Uiso 1 1 calc R . . . .
C2 C 0.45230(16) 0.24226(13) 0.16998(9) 0.0119(4) Uani 1 1 d . . . . .
C3 C 0.45827(16) 0.16305(13) 0.13840(10) 0.0132(4) Uani 1 1 d . . . . .
C4 C 0.49533(17) 0.16066(15) 0.07046(10) 0.0161(4) Uani 1 1 d . . . . .
H4 H 0.4983 0.1077 0.0478 0.019 Uiso 1 1 calc R . . . .
C5 C 0.52778(17) 0.23345(15) 0.03529(10) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.52440(18) 0.31014(15) 0.06969(11) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.5481 0.3600 0.0464 0.023 Uiso 1 1 calc R . . . .
C7 C 0.48760(16) 0.31658(14) 0.13680(10) 0.0148(4) Uani 1 1 d . . . . .
C8 C 0.42632(18) 0.08295(14) 0.17579(11) 0.0169(4) Uani 1 1 d . . . . .
H8A H 0.4830 0.0663 0.2078 0.025 Uiso 1 1 calc GR . . . .
H8B H 0.4162 0.0375 0.1428 0.025 Uiso 1 1 calc GR . . . .
H8C H 0.3589 0.0929 0.2011 0.025 Uiso 1 1 calc GR . . . .
C9 C 0.5665(2) 0.22869(19) -0.03823(12) 0.0285(6) Uani 1 1 d . . . . .
H9A H 0.6453 0.2274 -0.0396 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.5402 0.2786 -0.0638 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.5391 0.1770 -0.0589 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.4842(2) 0.40051(15) 0.17291(12) 0.0216(5) Uani 1 1 d . . . . .
H10A H 0.4112 0.4115 0.1903 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.5049 0.4460 0.1408 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.5344 0.3987 0.2112 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.49410(16) 0.22793(13) 0.41068(10) 0.0128(4) Uani 1 1 d . . . . .
C12 C 0.51673(16) 0.14157(13) 0.42419(10) 0.0139(4) Uani 1 1 d . . . . .
C13 C 0.58388(17) 0.12101(14) 0.47868(10) 0.0149(4) Uani 1 1 d . . . . .
H13 H 0.5993 0.0629 0.4885 0.018 Uiso 1 1 calc R . . . .
C14 C 0.62902(16) 0.18308(14) 0.51909(10) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.60639(17) 0.26743(14) 0.50326(10) 0.0161(4) Uani 1 1 d . . . . .
H15 H 0.6371 0.3103 0.5304 0.019 Uiso 1 1 calc R . . . .
C16 C 0.54023(16) 0.29211(13) 0.44902(10) 0.0141(4) Uani 1 1 d . . . . .
C17 C 0.47239(18) 0.07055(14) 0.38180(11) 0.0184(4) Uani 1 1 d . . . . .
H17A H 0.3947 0.0664 0.3899 0.028 Uiso 1 1 calc GR . . . .
H17B H 0.5073 0.0167 0.3949 0.028 Uiso 1 1 calc GR . . . .
H17C H 0.4865 0.0825 0.3332 0.028 Uiso 1 1 calc GR . . . .
C18 C 0.70326(19) 0.16045(16) 0.57722(11) 0.0211(5) Uani 1 1 d . . . . .
H18A H 0.6763 0.1100 0.6015 0.032 Uiso 1 1 calc GR . . . .
H18B H 0.7061 0.2081 0.6089 0.032 Uiso 1 1 calc GR . . . .
H18C H 0.7756 0.1485 0.5590 0.032 Uiso 1 1 calc GR . . . .
C19 C 0.52472(19) 0.38533(14) 0.43416(12) 0.0211(5) Uani 1 1 d . . . . .
H19A H 0.5095 0.3939 0.3855 0.032 Uiso 1 1 calc GR . . . .
H19B H 0.5903 0.4158 0.4456 0.032 Uiso 1 1 calc GR . . . .
H19C H 0.4643 0.4072 0.4617 0.032 Uiso 1 1 calc GR . . . .
C20 C 0.23908(16) 0.17774(13) 0.41258(10) 0.0126(4) Uani 1 1 d . . . . .
C21 C 0.18106(17) 0.11518(14) 0.37928(11) 0.0167(4) Uani 1 1 d . . . . .
H21 H 0.1627 0.1228 0.3326 0.020 Uiso 1 1 calc R . . . .
C22 C 0.15040(19) 0.04209(15) 0.41451(12) 0.0219(5) Uani 1 1 d . . . . .
H22 H 0.1104 -0.0001 0.3920 0.026 Uiso 1 1 calc R . . . .
C23 C 0.17799(19) 0.03054(15) 0.48241(12) 0.0213(5) Uani 1 1 d . . . . .
H23 H 0.1557 -0.0191 0.5066 0.026 Uiso 1 1 calc R . . . .
C24 C 0.23809(19) 0.09112(14) 0.51539(11) 0.0180(4) Uani 1 1 d . . . . .
H24 H 0.2579 0.0824 0.5617 0.022 Uiso 1 1 calc R . . . .
C25 C 0.26920(17) 0.16452(13) 0.48053(10) 0.0138(4) Uani 1 1 d . . . . .
H25 H 0.3110 0.2057 0.5029 0.017 Uiso 1 1 calc R . . . .
C26 C 0.26607(16) 0.36360(13) 0.40796(10) 0.0125(4) Uani 1 1 d . . . . .
C27 C 0.22403(17) 0.36933(14) 0.47412(10) 0.0153(4) Uani 1 1 d . . . . .
H27 H 0.2028 0.3194 0.4983 0.018 Uiso 1 1 calc R . . . .
C28 C 0.21326(18) 0.44854(14) 0.50469(11) 0.0174(4) Uani 1 1 d . . . . .
H28 H 0.1856 0.4522 0.5501 0.021 Uiso 1 1 calc R . . . .
C29 C 0.24252(17) 0.52184(14) 0.46958(11) 0.0170(4) Uani 1 1 d . . . . .
H29 H 0.2359 0.5755 0.4911 0.020 Uiso 1 1 calc R . . . .
C30 C 0.28145(19) 0.51689(14) 0.40299(11) 0.0195(4) Uani 1 1 d . . . . .
H30 H 0.3006 0.5672 0.3786 0.023 Uiso 1 1 calc R . . . .
C31 C 0.29238(18) 0.43853(14) 0.37199(10) 0.0166(4) Uani 1 1 d . . . . .
H31 H 0.3179 0.4355 0.3261 0.020 Uiso 1 1 calc R . . . .
C32 C 0.20237(18) 0.30965(15) 0.14080(10) 0.0158(4) Uani 1 1 d . . . . .
H32 H 0.271(2) 0.3288(17) 0.1279(13) 0.019 Uiso 1 1 d R . . . .
C33 C 0.19062(17) 0.22379(15) 0.14923(10) 0.0156(4) Uani 1 1 d . . . . .
H33 H 0.252(2) 0.1889(17) 0.1388(13) 0.019 Uiso 1 1 d R . . . .
C34 C 0.08673(18) 0.17731(15) 0.15998(11) 0.0199(4) Uani 1 1 d . . . . .
H34A H 0.1028 0.1194 0.1778 0.024 Uiso 1 1 calc R . . . .
H34B H 0.0512 0.1714 0.1153 0.024 Uiso 1 1 calc R . . . .
C35 C 0.00825(18) 0.22206(16) 0.20994(11) 0.0209(4) Uani 1 1 d . . . . .
H35A H -0.0349 0.2647 0.1842 0.025 Uiso 1 1 calc R . . . .
H35B H -0.0419 0.1795 0.2296 0.025 Uiso 1 1 calc R . . . .
C36 C 0.06507(17) 0.26612(16) 0.26802(11) 0.0191(4) Uani 1 1 d . . . . .
H36 H 0.054(2) 0.2403(17) 0.3103(14) 0.023 Uiso 1 1 d R . . . .
C37 C 0.09587(17) 0.35066(15) 0.26627(11) 0.0189(4) Uani 1 1 d . . . . .
H37 H 0.103(2) 0.3792(17) 0.3101(14) 0.023 Uiso 1 1 d R . . . .
C38 C 0.0835(2) 0.41183(16) 0.20697(12) 0.0227(5) Uani 1 1 d . . . . .
H38A H 0.1307 0.4611 0.2141 0.027 Uiso 1 1 calc R . . . .
H38B H 0.0083 0.4332 0.2064 0.027 Uiso 1 1 calc R . . . .
C39 C 0.11087(19) 0.37304(15) 0.13707(11) 0.0210(4) Uani 1 1 d . . . . .
H39A H 0.0464 0.3446 0.1195 0.025 Uiso 1 1 calc R . . . .
H39B H 0.1303 0.4192 0.1044 0.025 Uiso 1 1 calc R . . . .
Rh51 Rh 0.72245(2) 0.72455(2) 0.24770(2) 0.01108(4) Uani 1 1 d . . . . .
P51 P 0.77387(4) 0.73533(3) 0.13800(2) 0.01018(9) Uani 1 1 d . . . . .
N51 N 0.88808(14) 0.73310(11) 0.26213(8) 0.0119(3) Uani 1 1 d . . . . .
N52 N 0.91349(13) 0.74274(11) 0.14450(8) 0.0117(3) Uani 1 1 d . . . . .
C51 C 0.95082(16) 0.74218(12) 0.20932(10) 0.0116(4) Uani 1 1 d . . . . .
H51 H 1.0257 0.7487 0.2162 0.014 Uiso 1 1 calc R . . . .
C52 C 0.93962(16) 0.72717(13) 0.32783(9) 0.0124(4) Uani 1 1 d . . . . .
C53 C 0.95743(17) 0.80142(14) 0.36440(11) 0.0157(4) Uani 1 1 d . . . . .
C54 C 0.99807(18) 0.79248(16) 0.43042(11) 0.0215(5) Uani 1 1 d . . . . .
H54 H 1.0090 0.8420 0.4566 0.026 Uiso 1 1 calc R . . . .
C55 C 1.02303(18) 0.71365(18) 0.45912(11) 0.0233(5) Uani 1 1 d . . . . .
C56 C 1.00844(18) 0.64195(16) 0.41971(11) 0.0201(4) Uani 1 1 d . . . . .
H56 H 1.0279 0.5878 0.4381 0.024 Uiso 1 1 calc R . . . .
C57 C 0.96620(17) 0.64690(14) 0.35412(10) 0.0153(4) Uani 1 1 d . . . . .
C58 C 0.9358(2) 0.88757(15) 0.33325(12) 0.0224(5) Uani 1 1 d . . . . .
H58A H 0.9931 0.9015 0.3002 0.034 Uiso 1 1 calc GR . . . .
H58B H 0.9335 0.9302 0.3693 0.034 Uiso 1 1 calc GR . . . .
H58C H 0.8666 0.8872 0.3099 0.034 Uiso 1 1 calc GR . . . .
C59 C 1.0639(2) 0.7057(2) 0.53145(12) 0.0359(7) Uani 1 1 d . . . . .
H59A H 1.1381 0.7260 0.5330 0.054 Uiso 1 1 calc GR . . . .
H59B H 1.0618 0.6461 0.5464 0.054 Uiso 1 1 calc GR . . . .
H59C H 1.0183 0.7400 0.5619 0.054 Uiso 1 1 calc GR . . . .
C60 C 0.9508(2) 0.56851(14) 0.31263(12) 0.0204(4) Uani 1 1 d . . . . .
H60A H 0.8756 0.5655 0.2985 0.031 Uiso 1 1 calc GR . . . .
H60B H 0.9691 0.5181 0.3403 0.031 Uiso 1 1 calc GR . . . .
H60C H 0.9976 0.5708 0.2720 0.031 Uiso 1 1 calc GR . . . .
C61 C 0.98761(16) 0.76282(13) 0.08844(10) 0.0126(4) Uani 1 1 d . . . . .
C62 C 1.01140(16) 0.84792(13) 0.07384(10) 0.0136(4) Uani 1 1 d . . . . .
C63 C 1.07855(17) 0.86549(14) 0.01785(10) 0.0162(4) Uani 1 1 d . . . . .
H63 H 1.0948 0.9230 0.0070 0.019 Uiso 1 1 calc R . . . .
C64 C 1.12256(17) 0.80167(15) -0.02270(10) 0.0164(4) Uani 1 1 d . . . . .
C65 C 1.10044(17) 0.71814(14) -0.00480(10) 0.0159(4) Uani 1 1 d . . . . .
H65 H 1.1318 0.6739 -0.0313 0.019 Uiso 1 1 calc R . . . .
C66 C 1.03400(17) 0.69640(14) 0.05055(10) 0.0149(4) Uani 1 1 d . . . . .
C67 C 0.96872(18) 0.92101(14) 0.11604(11) 0.0179(4) Uani 1 1 d . . . . .
H67A H 0.9111 0.9505 0.0912 0.027 Uiso 1 1 calc GR . . . .
H67B H 1.0270 0.9608 0.1245 0.027 Uiso 1 1 calc GR . . . .
H67C H 0.9404 0.8991 0.1598 0.027 Uiso 1 1 calc GR . . . .
C68 C 1.19372(18) 0.82243(17) -0.08349(11) 0.0223(5) Uani 1 1 d . . . . .
H68A H 1.1611 0.8689 -0.1102 0.033 Uiso 1 1 calc GR . . . .
H68B H 1.2018 0.7721 -0.1122 0.033 Uiso 1 1 calc GR . . . .
H68C H 1.2645 0.8397 -0.0676 0.033 Uiso 1 1 calc GR . . . .
C69 C 1.0177(2) 0.60376(14) 0.06783(12) 0.0228(5) Uani 1 1 d . . . . .
H69A H 1.0067 0.5969 0.1173 0.034 Uiso 1 1 calc GR . . . .
H69B H 1.0813 0.5710 0.0535 0.034 Uiso 1 1 calc GR . . . .
H69C H 0.9544 0.5832 0.0440 0.034 Uiso 1 1 calc GR . . . .
C70 C 0.73808(16) 0.82720(13) 0.08656(10) 0.0123(4) Uani 1 1 d . . . . .
C71 C 0.68369(17) 0.89365(14) 0.11962(11) 0.0168(4) Uani 1 1 d . . . . .
H71 H 0.6609 0.8867 0.1659 0.020 Uiso 1 1 calc R . . . .
C72 C 0.66293(19) 0.96967(15) 0.08513(12) 0.0212(4) Uani 1 1 d . . . . .
H72 H 0.6255 1.0143 0.1078 0.025 Uiso 1 1 calc R . . . .
C73 C 0.69662(18) 0.98050(14) 0.01789(11) 0.0187(4) Uani 1 1 d . . . . .
H73 H 0.6819 1.0325 -0.0056 0.022 Uiso 1 1 calc R . . . .
C74 C 0.75204(18) 0.91536(14) -0.01537(10) 0.0160(4) Uani 1 1 d . . . . .
H74 H 0.7759 0.9232 -0.0613 0.019 Uiso 1 1 calc R . . . .
C75 C 0.77239(16) 0.83912(13) 0.01863(10) 0.0127(4) Uani 1 1 d . . . . .
H75 H 0.8098 0.7947 -0.0043 0.015 Uiso 1 1 calc R . . . .
C76 C 0.75056(16) 0.63998(13) 0.08989(10) 0.0119(4) Uani 1 1 d . . . . .
C77 C 0.70594(17) 0.63771(13) 0.02505(10) 0.0150(4) Uani 1 1 d . . . . .
H77 H 0.6875 0.6891 0.0018 0.018 Uiso 1 1 calc R . . . .
C78 C 0.68844(19) 0.55979(14) -0.00563(11) 0.0180(4) Uani 1 1 d . . . . .
H78 H 0.6584 0.5582 -0.0500 0.022 Uiso 1 1 calc R . . . .
C79 C 0.71452(18) 0.48452(14) 0.02813(11) 0.0181(4) Uani 1 1 d . . . . .
H79 H 0.7051 0.4317 0.0061 0.022 Uiso 1 1 calc R . . . .
C80 C 0.75440(18) 0.48630(14) 0.09400(11) 0.0178(4) Uani 1 1 d . . . . .
H80 H 0.7696 0.4346 0.1178 0.021 Uiso 1 1 calc R . . . .
C81 C 0.77192(18) 0.56310(14) 0.12487(10) 0.0163(4) Uani 1 1 d . . . . .
H81 H 0.7987 0.5641 0.1701 0.020 Uiso 1 1 calc R . . . .
C82 C 0.68048(18) 0.67736(15) 0.35474(10) 0.0172(4) Uani 1 1 d . . . . .
H82 H 0.739(2) 0.6488(17) 0.3661(14) 0.021 Uiso 1 1 d R . . . .
C83 C 0.68118(17) 0.76416(14) 0.35368(10) 0.0156(4) Uani 1 1 d . . . . .
H83 H 0.747(2) 0.7945(17) 0.3654(13) 0.019 Uiso 1 1 d R . . . .
C84 C 0.58475(19) 0.82247(16) 0.34782(12) 0.0213(5) Uani 1 1 d . . . . .
H84A H 0.6093 0.8796 0.3333 0.026 Uiso 1 1 calc R . . . .
H84B H 0.5502 0.8277 0.3935 0.026 Uiso 1 1 calc R . . . .
C85 C 0.50078(19) 0.79191(17) 0.29689(12) 0.0233(5) Uani 1 1 d . . . . .
H85A H 0.4529 0.7505 0.3202 0.028 Uiso 1 1 calc R . . . .
H85B H 0.4560 0.8410 0.2819 0.028 Uiso 1 1 calc R . . . .
C86 C 0.55176(17) 0.75053(16) 0.23435(11) 0.0201(4) Uani 1 1 d . . . . .
H86 H 0.544(2) 0.7809(18) 0.1932(14) 0.024 Uiso 1 1 d R . . . .
C87 C 0.57198(18) 0.66370(16) 0.22786(11) 0.0213(5) Uani 1 1 d . . . . .
H87 H 0.576(2) 0.6424(18) 0.1827(14) 0.026 Uiso 1 1 d R . . . .
C89 C 0.5527(2) 0.59589(17) 0.28168(12) 0.0260(5) Uani 1 1 d . . . . .
H89A H 0.5953 0.5446 0.2695 0.031 Uiso 1 1 calc R . . . .
H89B H 0.4758 0.5803 0.2813 0.031 Uiso 1 1 calc R . . . .
C90 C 0.5820(2) 0.62193(16) 0.35434(12) 0.0226(5) Uani 1 1 d . . . . .
H90A H 0.5206 0.6532 0.3752 0.027 Uiso 1 1 calc R . . . .
H90B H 0.5955 0.5702 0.3825 0.027 Uiso 1 1 calc R . . . .
F11 F 0.15898(13) 0.85650(10) 0.21343(9) 0.0362(4) Uani 1 1 d D . . . .
F12 F 0.20863(15) 0.97765(13) 0.15778(12) 0.0650(7) Uani 1 1 d D . . . .
F13 F 0.2611(3) 0.95431(18) 0.26596(11) 0.1034(12) Uani 1 1 d D . . . .
F14 F 0.33253(16) 0.87973(13) 0.18254(14) 0.0688(7) Uani 1 1 d D . . . .
B1 B 0.2380(2) 0.91848(18) 0.20551(14) 0.0250(6) Uani 1 1 d D . . . .
F21 F 0.67018(13) 0.33684(10) 0.29903(10) 0.0388(4) Uani 1 1 d D U . . .
F22 F 0.7475(2) 0.44436(17) 0.35816(13) 0.0551(9) Uani 0.808(4) 1 d D U P A 1
F23 F 0.7721(3) 0.4352(2) 0.24488(13) 0.0779(14) Uani 0.808(4) 1 d D U P A 1
F24 F 0.84956(18) 0.34104(17) 0.31612(17) 0.0534(8) Uani 0.808(4) 1 d D U P A 1
F33 F 0.8237(7) 0.3621(8) 0.2432(6) 0.072(4) Uani 0.192(4) 1 d D U P A 2
F34 F 0.8116(9) 0.3778(9) 0.3550(5) 0.074(4) Uani 0.192(4) 1 d D U P A 2
F32 F 0.7253(8) 0.4680(5) 0.2835(7) 0.060(4) Uani 0.192(4) 1 d D U P A 2
B2 B 0.7600(2) 0.38913(18) 0.30211(15) 0.0274(6) Uani 1 1 d D U . . .
Cl11 Cl 0.31465(7) 0.59233(5) 0.14502(4) 0.04237(18) Uani 1 1 d D . . . .
Cl12 Cl 0.21713(5) 0.66560(5) 0.26669(3) 0.03244(14) Uani 1 1 d D . . . .
C91 C 0.2735(2) 0.68718(15) 0.18530(12) 0.0231(5) Uani 1 1 d D . . . .
H91A H 0.3362 0.7248 0.1900 0.028 Uiso 1 1 calc R . . . .
H91B H 0.2198 0.7172 0.1566 0.028 Uiso 1 1 calc R . . . .
Cl21 Cl 0.71588(9) 0.09347(11) 0.26266(6) 0.0894(4) Uani 1 1 d D . . . .
Cl22 Cl 0.88304(7) 0.10720(5) 0.36368(4) 0.04467(19) Uani 1 1 d D . . . .
C92 C 0.7710(2) 0.1565(2) 0.32606(17) 0.0420(7) Uani 1 1 d D . . . .
H92A H 0.7158 0.1679 0.3618 0.050 Uiso 1 1 calc R . . . .
H92B H 0.7927 0.2118 0.3057 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2338(10) . ?
Rh1 N1 2.0890(19) . ?
Rh1 C32 2.264(2) . ?
Rh1 C33 2.228(2) . ?
Rh1 C36 2.170(2) . ?
Rh1 C37 2.151(2) . ?
P1 N2 1.7514(19) . ?
P1 C20 1.807(2) . ?
P1 C26 1.809(2) . ?
N1 C1 1.294(3) . ?
N1 C2 1.442(2) . ?
N2 C1 1.360(3) . ?
N2 C11 1.452(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.401(3) . ?
C3 C8 1.503(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.389(3) . ?
C5 C9 1.513(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 C10 1.506(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.407(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.513(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 C15 1.386(3) . ?
C14 C18 1.510(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(3) . ?
C16 C19 1.502(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 C31 1.404(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.93(3) . ?
C32 C33 1.368(3) . ?
C32 C39 1.507(3) . ?
C33 H33 0.95(3) . ?
C33 C34 1.503(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.543(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.524(3) . ?
C36 H36 0.93(3) . ?
C36 C37 1.388(4) . ?
C37 H37 0.98(3) . ?
C37 C38 1.505(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.537(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Rh51 P51 2.2351(10) . ?
Rh51 N51 2.0885(19) . ?
Rh51 C82 2.268(2) . ?
Rh51 C83 2.224(2) . ?
Rh51 C86 2.176(2) . ?
Rh51 C87 2.153(2) . ?
P51 N52 1.7477(19) . ?
P51 C70 1.805(2) . ?
P51 C76 1.809(2) . ?
N51 C51 1.294(3) . ?
N51 C52 1.445(2) . ?
N52 C51 1.355(2) . ?
N52 C61 1.457(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(3) . ?
C52 C57 1.395(3) . ?
C53 C54 1.397(3) . ?
C53 C58 1.502(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(4) . ?
C55 C56 1.390(4) . ?
C55 C59 1.512(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(3) . ?
C57 C60 1.501(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.399(3) . ?
C61 C66 1.404(3) . ?
C62 C63 1.395(3) . ?
C62 C67 1.512(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(3) . ?
C64 C65 1.385(3) . ?
C64 C68 1.507(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(3) . ?
C66 C69 1.507(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.400(3) . ?
C70 C75 1.401(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.393(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.391(3) . ?
C76 C81 1.406(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.393(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.386(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.379(3) . ?
C81 H81 0.9500 . ?
C82 H82 0.88(3) . ?
C82 C83 1.366(3) . ?
C82 C90 1.512(3) . ?
C83 H83 0.98(3) . ?
C83 C84 1.506(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.538(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.521(3) . ?
C86 H86 0.94(3) . ?
C86 C87 1.394(4) . ?
C87 H87 0.95(3) . ?
C87 C89 1.507(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.533(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
F11 B1 1.397(3) . ?
F12 B1 1.360(3) . ?
F13 B1 1.352(3) . ?
F14 B1 1.391(4) . ?
F21 B2 1.397(3) . ?
F22 B2 1.414(4) . ?
F23 B2 1.333(3) . ?
F24 B2 1.368(4) . ?
F33 B2 1.456(8) . ?
F34 B2 1.235(8) . ?
F32 B2 1.356(8) . ?
Cl11 C91 1.765(3) . ?
Cl12 C91 1.761(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
Cl21 C92 1.750(4) . ?
Cl22 C92 1.752(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 C32 167.46(6) . . ?
N1 Rh1 P1 81.69(5) . . ?
N1 Rh1 C32 96.63(7) . . ?
N1 Rh1 C33 94.79(7) . . ?
N1 Rh1 C36 166.37(8) . . ?
N1 Rh1 C37 156.04(8) . . ?
C33 Rh1 P1 156.83(6) . . ?
C33 Rh1 C32 35.45(8) . . ?
C36 Rh1 P1 96.79(6) . . ?
C36 Rh1 C32 87.71(8) . . ?
C36 Rh1 C33 81.25(8) . . ?
C37 Rh1 P1 96.06(6) . . ?
C37 Rh1 C32 80.40(8) . . ?
C37 Rh1 C33 96.11(8) . . ?
C37 Rh1 C36 37.47(9) . . ?
N2 P1 Rh1 101.99(6) . . ?
N2 P1 C20 103.59(9) . . ?
N2 P1 C26 105.73(9) . . ?
C20 P1 Rh1 118.80(7) . . ?
C20 P1 C26 109.19(10) . . ?
C26 P1 Rh1 115.64(7) . . ?
C1 N1 Rh1 119.17(14) . . ?
C1 N1 C2 117.48(17) . . ?
C2 N1 Rh1 123.27(13) . . ?
C1 N2 P1 114.82(13) . . ?
C1 N2 C11 118.41(17) . . ?
C11 N2 P1 125.62(13) . . ?
N1 C1 N2 122.25(19) . . ?
N1 C1 H1 118.9 . . ?
N2 C1 H1 118.9 . . ?
C3 C2 N1 119.14(18) . . ?
C3 C2 C7 121.76(18) . . ?
C7 C2 N1 118.95(18) . . ?
C2 C3 C4 117.74(19) . . ?
C2 C3 C8 121.41(18) . . ?
C4 C3 C8 120.85(19) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.16(19) . . ?
C4 C5 C9 120.6(2) . . ?
C6 C5 C9 121.2(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C10 120.70(19) . . ?
C6 C7 C2 117.8(2) . . ?
C6 C7 C10 121.5(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 118.73(18) . . ?
C16 C11 N2 119.89(18) . . ?
C16 C11 C12 121.36(18) . . ?
C11 C12 C17 122.86(18) . . ?
C13 C12 C11 118.26(19) . . ?
C13 C12 C17 118.87(19) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C18 121.7(2) . . ?
C15 C14 C13 117.95(19) . . ?
C15 C14 C18 120.3(2) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.8(2) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C15 117.64(19) . . ?
C11 C16 C19 123.74(18) . . ?
C15 C16 C19 118.60(19) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 116.55(15) . . ?
C25 C20 P1 123.50(16) . . ?
C25 C20 C21 119.53(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 125.55(16) . . ?
C27 C26 C31 119.10(19) . . ?
C31 C26 P1 115.27(15) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.49(19) . . ?
C30 C31 H31 119.8 . . ?
Rh1 C32 H32 98.6(16) . . ?
C33 C32 Rh1 70.83(12) . . ?
C33 C32 H32 116.9(16) . . ?
C33 C32 C39 124.8(2) . . ?
C39 C32 Rh1 110.89(14) . . ?
C39 C32 H32 117.1(16) . . ?
Rh1 C33 H33 100.5(16) . . ?
C32 C33 Rh1 73.72(12) . . ?
C32 C33 H33 117.0(16) . . ?
C32 C33 C34 126.5(2) . . ?
C34 C33 Rh1 106.83(14) . . ?
C34 C33 H33 115.3(16) . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.44(19) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.04(18) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
Rh1 C36 H36 107.5(17) . . ?
C35 C36 Rh1 112.25(14) . . ?
C35 C36 H36 113.5(17) . . ?
C37 C36 Rh1 70.53(13) . . ?
C37 C36 C35 124.3(2) . . ?
C37 C36 H36 118.2(17) . . ?
Rh1 C37 H37 107.8(16) . . ?
C36 C37 Rh1 71.99(13) . . ?
C36 C37 H37 117.3(16) . . ?
C36 C37 C38 126.3(2) . . ?
C38 C37 Rh1 109.54(15) . . ?
C38 C37 H37 112.9(16) . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C37 C38 C39 113.94(19) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C32 C39 C38 112.43(18) . . ?
C32 C39 H39A 109.1 . . ?
C32 C39 H39B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
P51 Rh51 C82 165.06(6) . . ?
N51 Rh51 P51 81.60(5) . . ?
N51 Rh51 C82 96.63(8) . . ?
N51 Rh51 C83 93.90(7) . . ?
N51 Rh51 C86 165.44(8) . . ?
N51 Rh51 C87 156.95(9) . . ?
C83 Rh51 P51 159.16(6) . . ?
C83 Rh51 C82 35.39(8) . . ?
C86 Rh51 P51 98.10(6) . . ?
C86 Rh51 C82 87.31(9) . . ?
C86 Rh51 C83 81.20(8) . . ?
C87 Rh51 P51 95.51(6) . . ?
C87 Rh51 C82 80.27(9) . . ?
C87 Rh51 C83 96.30(8) . . ?
C87 Rh51 C86 37.56(10) . . ?
N52 P51 Rh51 101.99(6) . . ?
N52 P51 C70 103.33(9) . . ?
N52 P51 C76 105.64(9) . . ?
C70 P51 Rh51 121.16(7) . . ?
C70 P51 C76 109.30(10) . . ?
C76 P51 Rh51 113.43(7) . . ?
C51 N51 Rh51 119.09(14) . . ?
C51 N51 C52 116.42(17) . . ?
C52 N51 Rh51 124.46(13) . . ?
C51 N52 P51 114.91(13) . . ?
C51 N52 C61 118.72(17) . . ?
C61 N52 P51 125.56(13) . . ?
N51 C51 N52 122.35(19) . . ?
N51 C51 H51 118.8 . . ?
N52 C51 H51 118.8 . . ?
C53 C52 N51 119.27(18) . . ?
C57 C52 N51 118.71(18) . . ?
C57 C52 C53 121.96(19) . . ?
C52 C53 C58 121.18(19) . . ?
C54 C53 C52 117.5(2) . . ?
C54 C53 C58 121.3(2) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(2) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 118.1(2) . . ?
C54 C55 C59 121.1(2) . . ?
C56 C55 C59 120.8(2) . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.1(2) . . ?
C57 C56 H56 118.9 . . ?
C52 C57 C60 120.93(19) . . ?
C56 C57 C52 117.9(2) . . ?
C56 C57 C60 121.1(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N52 119.21(18) . . ?
C62 C61 C66 121.50(18) . . ?
C66 C61 N52 119.28(18) . . ?
C61 C62 C67 123.21(18) . . ?
C63 C62 C61 117.96(19) . . ?
C63 C62 C67 118.83(19) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.2(2) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C68 121.2(2) . . ?
C65 C64 C63 117.91(19) . . ?
C65 C64 C68 120.9(2) . . ?
C64 C65 H65 118.7 . . ?
C64 C65 C66 122.6(2) . . ?
C66 C65 H65 118.7 . . ?
C61 C66 C69 123.36(19) . . ?
C65 C66 C61 117.7(2) . . ?
C65 C66 C69 118.93(19) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 P51 117.07(15) . . ?
C71 C70 C75 118.95(19) . . ?
C75 C70 P51 123.54(16) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.3(2) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(2) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.1(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 119.8 . . ?
C74 C75 C70 120.41(19) . . ?
C74 C75 H75 119.8 . . ?
C77 C76 P51 125.27(16) . . ?
C77 C76 C81 119.15(19) . . ?
C81 C76 P51 115.36(15) . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.76(19) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.5(2) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0(2) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0(2) . . ?
C81 C80 H80 120.0 . . ?
C76 C81 H81 119.7 . . ?
C80 C81 C76 120.54(19) . . ?
C80 C81 H81 119.7 . . ?
Rh51 C82 H82 102.0(18) . . ?
C83 C82 Rh51 70.56(12) . . ?
C83 C82 H82 119.6(18) . . ?
C83 C82 C90 126.2(2) . . ?
C90 C82 Rh51 111.00(14) . . ?
C90 C82 H82 112.6(18) . . ?
Rh51 C83 H83 100.4(15) . . ?
C82 C83 Rh51 74.06(12) . . ?
C82 C83 H83 120.1(16) . . ?
C82 C83 C84 126.5(2) . . ?
C84 C83 Rh51 106.11(14) . . ?
C84 C83 H83 112.5(16) . . ?
C83 C84 H84A 108.9 . . ?
C83 C84 H84B 108.9 . . ?
C83 C84 C85 113.58(19) . . ?
H84A C84 H84B 107.7 . . ?
C85 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
C84 C85 H85A 109.1 . . ?
C84 C85 H85B 109.1 . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 C84 112.58(19) . . ?
C86 C85 H85A 109.1 . . ?
C86 C85 H85B 109.1 . . ?
Rh51 C86 H86 107.6(17) . . ?
C85 C86 Rh51 112.15(15) . . ?
C85 C86 H86 115.4(17) . . ?
C87 C86 Rh51 70.35(13) . . ?
C87 C86 C85 124.9(2) . . ?
C87 C86 H86 115.5(17) . . ?
Rh51 C87 H87 107.4(17) . . ?
C86 C87 Rh51 72.09(13) . . ?
C86 C87 H87 116.7(17) . . ?
C86 C87 C89 126.5(2) . . ?
C89 C87 Rh51 108.94(16) . . ?
C89 C87 H87 113.5(17) . . ?
C87 C89 H89A 108.7 . . ?
C87 C89 H89B 108.7 . . ?
C87 C89 C90 114.3(2) . . ?
H89A C89 H89B 107.6 . . ?
C90 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
C82 C90 C89 111.83(18) . . ?
C82 C90 H90A 109.2 . . ?
C82 C90 H90B 109.2 . . ?
C89 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
F12 B1 F11 110.8(2) . . ?
F12 B1 F14 107.6(2) . . ?
F13 B1 F11 111.3(2) . . ?
F13 B1 F12 111.8(3) . . ?
F13 B1 F14 106.3(3) . . ?
F14 B1 F11 108.7(2) . . ?
F21 B2 F22 109.1(2) . . ?
F21 B2 F33 102.5(5) . . ?
F23 B2 F21 111.4(3) . . ?
F23 B2 F22 109.1(3) . . ?
F23 B2 F24 111.9(3) . . ?
F24 B2 F21 109.8(2) . . ?
F24 B2 F22 105.3(3) . . ?
F34 B2 F21 112.6(6) . . ?
F34 B2 F33 110.0(7) . . ?
F34 B2 F32 120.8(8) . . ?
F32 B2 F21 106.0(5) . . ?
F32 B2 F33 103.2(7) . . ?
Cl11 C91 H91A 109.5 . . ?
Cl11 C91 H91B 109.5 . . ?
Cl12 C91 Cl11 110.85(13) . . ?
Cl12 C91 H91A 109.5 . . ?
Cl12 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
Cl21 C92 Cl22 111.66(18) . . ?
Cl21 C92 H92A 109.3 . . ?
Cl21 C92 H92B 109.3 . . ?
Cl22 C92 H92A 109.3 . . ?
Cl22 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 N2 C1 -2.52(15) . . . . ?
Rh1 P1 N2 C11 -169.95(15) . . . . ?
Rh1 P1 C20 C21 3.39(19) . . . . ?
Rh1 P1 C20 C25 175.89(14) . . . . ?
Rh1 P1 C26 C27 137.34(17) . . . . ?
Rh1 P1 C26 C31 -39.35(18) . . . . ?
Rh1 N1 C1 N2 1.4(3) . . . . ?
Rh1 N1 C2 C3 -89.7(2) . . . . ?
Rh1 N1 C2 C7 86.0(2) . . . . ?
Rh1 C32 C33 C34 99.1(2) . . . . ?
Rh1 C32 C39 C38 13.4(2) . . . . ?
Rh1 C33 C34 C35 39.8(2) . . . . ?
Rh1 C36 C37 C38 101.4(2) . . . . ?
Rh1 C37 C38 C39 39.9(2) . . . . ?
P1 N2 C1 N1 1.0(3) . . . . ?
P1 N2 C11 C12 93.1(2) . . . . ?
P1 N2 C11 C16 -88.7(2) . . . . ?
P1 C20 C21 C22 175.21(17) . . . . ?
P1 C20 C25 C24 -174.71(16) . . . . ?
P1 C26 C27 C28 -179.45(16) . . . . ?
P1 C26 C31 C30 179.92(17) . . . . ?
N1 C2 C3 C4 172.01(18) . . . . ?
N1 C2 C3 C8 -8.1(3) . . . . ?
N1 C2 C7 C6 -172.53(18) . . . . ?
N1 C2 C7 C10 6.8(3) . . . . ?
N2 P1 C20 C21 -108.74(17) . . . . ?
N2 P1 C20 C25 63.75(19) . . . . ?
N2 P1 C26 C27 -110.67(19) . . . . ?
N2 P1 C26 C31 72.65(17) . . . . ?
N2 C11 C12 C13 -179.64(18) . . . . ?
N2 C11 C12 C17 1.0(3) . . . . ?
N2 C11 C16 C15 179.28(18) . . . . ?
N2 C11 C16 C19 -2.2(3) . . . . ?
C1 N1 C2 C3 93.7(2) . . . . ?
C1 N1 C2 C7 -90.6(2) . . . . ?
C1 N2 C11 C12 -73.9(2) . . . . ?
C1 N2 C11 C16 104.3(2) . . . . ?
C2 N1 C1 N2 178.21(18) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C2 C7 C6 3.0(3) . . . . ?
C3 C2 C7 C10 -177.63(19) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C9 -179.5(2) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C5 C6 C7 C10 -179.7(2) . . . . ?
C7 C2 C3 C4 -3.6(3) . . . . ?
C7 C2 C3 C8 176.36(19) . . . . ?
C8 C3 C4 C5 -178.4(2) . . . . ?
C9 C5 C6 C7 178.9(2) . . . . ?
C11 N2 C1 N1 169.41(19) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C11 C16 C15 -2.6(3) . . . . ?
C12 C11 C16 C19 176.0(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C12 C13 C14 C18 -178.9(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C14 C15 C16 C19 -177.3(2) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
C16 C11 C12 C17 -177.14(19) . . . . ?
C17 C12 C13 C14 178.87(19) . . . . ?
C18 C14 C15 C16 178.5(2) . . . . ?
C20 P1 N2 C1 121.40(15) . . . . ?
C20 P1 N2 C11 -46.04(19) . . . . ?
C20 P1 C26 C27 0.2(2) . . . . ?
C20 P1 C26 C31 -176.47(15) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C20 C25 C24 -2.4(3) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C25 C20 C21 C22 2.4(3) . . . . ?
C26 P1 N2 C1 -123.80(15) . . . . ?
C26 P1 N2 C11 68.76(18) . . . . ?
C26 P1 C20 C21 138.96(16) . . . . ?
C26 P1 C20 C25 -48.5(2) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C26 C31 C30 3.0(3) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C26 -1.1(3) . . . . ?
C31 C26 C27 C28 -2.9(3) . . . . ?
C32 C33 C34 C35 -42.2(3) . . . . ?
C33 C32 C39 C38 94.1(3) . . . . ?
C33 C34 C35 C36 -35.2(3) . . . . ?
C34 C35 C36 Rh1 11.4(3) . . . . ?
C34 C35 C36 C37 92.4(3) . . . . ?
C35 C36 C37 Rh1 -104.2(2) . . . . ?
C35 C36 C37 C38 -2.8(3) . . . . ?
C36 C37 C38 C39 -41.6(3) . . . . ?
C37 C38 C39 C32 -35.6(3) . . . . ?
C39 C32 C33 Rh1 -102.59(19) . . . . ?
C39 C32 C33 C34 -3.4(3) . . . . ?
Rh51 P51 N52 C51 -1.46(15) . . . . ?
Rh51 P51 N52 C61 -170.97(15) . . . . ?
Rh51 P51 C70 C71 4.5(2) . . . . ?
Rh51 P51 C70 C75 176.85(14) . . . . ?
Rh51 P51 C76 C77 134.95(17) . . . . ?
Rh51 P51 C76 C81 -39.49(18) . . . . ?
Rh51 N51 C51 N52 -2.9(3) . . . . ?
Rh51 N51 C52 C53 -91.6(2) . . . . ?
Rh51 N51 C52 C57 85.8(2) . . . . ?
Rh51 C82 C83 C84 98.5(2) . . . . ?
Rh51 C82 C90 C89 13.1(3) . . . . ?
Rh51 C83 C84 C85 41.5(2) . . . . ?
Rh51 C86 C87 C89 100.7(2) . . . . ?
Rh51 C87 C89 C90 41.4(3) . . . . ?
P51 N52 C51 N51 2.9(3) . . . . ?
P51 N52 C61 C62 88.7(2) . . . . ?
P51 N52 C61 C66 -91.6(2) . . . . ?
P51 C70 C71 C72 173.62(18) . . . . ?
P51 C70 C75 C74 -172.69(16) . . . . ?
P51 C76 C77 C78 -177.64(17) . . . . ?
P51 C76 C81 C80 178.28(17) . . . . ?
N51 C52 C53 C54 174.07(18) . . . . ?
N51 C52 C53 C58 -7.2(3) . . . . ?
N51 C52 C57 C56 -175.29(18) . . . . ?
N51 C52 C57 C60 5.4(3) . . . . ?
N52 P51 C70 C71 -108.65(17) . . . . ?
N52 P51 C70 C75 63.72(19) . . . . ?
N52 P51 C76 C77 -114.18(18) . . . . ?
N52 P51 C76 C81 71.38(17) . . . . ?
N52 C61 C62 C63 -176.99(18) . . . . ?
N52 C61 C62 C67 3.6(3) . . . . ?
N52 C61 C66 C65 176.96(18) . . . . ?
N52 C61 C66 C69 -4.6(3) . . . . ?
C51 N51 C52 C53 90.2(2) . . . . ?
C51 N51 C52 C57 -92.4(2) . . . . ?
C51 N52 C61 C62 -80.4(2) . . . . ?
C51 N52 C61 C66 99.2(2) . . . . ?
C52 N51 C51 N52 175.41(18) . . . . ?
C52 C53 C54 C55 1.6(3) . . . . ?
C53 C52 C57 C56 2.1(3) . . . . ?
C53 C52 C57 C60 -177.3(2) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
C53 C54 C55 C59 -178.2(2) . . . . ?
C54 C55 C56 C57 -2.5(3) . . . . ?
C55 C56 C57 C52 0.9(3) . . . . ?
C55 C56 C57 C60 -179.8(2) . . . . ?
C57 C52 C53 C54 -3.3(3) . . . . ?
C57 C52 C53 C58 175.5(2) . . . . ?
C58 C53 C54 C55 -177.2(2) . . . . ?
C59 C55 C56 C57 176.9(2) . . . . ?
C61 N52 C51 N51 173.17(18) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C62 C61 C66 C65 -3.4(3) . . . . ?
C62 C61 C66 C69 175.0(2) . . . . ?
C62 C63 C64 C65 -1.9(3) . . . . ?
C62 C63 C64 C68 179.2(2) . . . . ?
C63 C64 C65 C66 1.9(3) . . . . ?
C64 C65 C66 C61 0.7(3) . . . . ?
C64 C65 C66 C69 -177.8(2) . . . . ?
C66 C61 C62 C63 3.4(3) . . . . ?
C66 C61 C62 C67 -176.08(19) . . . . ?
C67 C62 C63 C64 178.83(19) . . . . ?
C68 C64 C65 C66 -179.2(2) . . . . ?
C70 P51 N52 C51 124.98(15) . . . . ?
C70 P51 N52 C61 -44.53(18) . . . . ?
C70 P51 C76 C77 -3.6(2) . . . . ?
C70 P51 C76 C81 -178.02(16) . . . . ?
C70 C71 C72 C73 -0.5(3) . . . . ?
C71 C70 C75 C74 -0.5(3) . . . . ?
C71 C72 C73 C74 -0.4(3) . . . . ?
C72 C73 C74 C75 0.8(3) . . . . ?
C73 C74 C75 C70 -0.4(3) . . . . ?
C75 C70 C71 C72 0.9(3) . . . . ?
C76 P51 N52 C51 -120.24(15) . . . . ?
C76 P51 N52 C61 70.25(18) . . . . ?
C76 P51 C70 C71 139.23(17) . . . . ?
C76 P51 C70 C75 -48.4(2) . . . . ?
C76 C77 C78 C79 0.4(3) . . . . ?
C77 C76 C81 C80 3.5(3) . . . . ?
C77 C78 C79 C80 2.5(3) . . . . ?
C78 C79 C80 C81 -2.5(3) . . . . ?
C79 C80 C81 C76 -0.5(3) . . . . ?
C81 C76 C77 C78 -3.4(3) . . . . ?
C82 C83 C84 C85 -40.3(3) . . . . ?
C83 C82 C90 C89 93.8(3) . . . . ?
C83 C84 C85 C86 -36.9(3) . . . . ?
C84 C85 C86 Rh51 12.1(3) . . . . ?
C84 C85 C86 C87 92.9(3) . . . . ?
C85 C86 C87 Rh51 -103.8(2) . . . . ?
C85 C86 C87 C89 -3.2(4) . . . . ?
C86 C87 C89 C90 -39.9(3) . . . . ?
C87 C89 C90 C82 -36.3(3) . . . . ?
C90 C82 C83 Rh51 -102.3(2) . . . . ?
C90 C82 C83 C84 -3.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_vv12
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 17:38:51 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_vv12
_audit_block_refno               2347
_audit_block_usercomment         VV107


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C45 H57 N2 P Rh, 0.5(C7 H8), B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C49 H62 B Cl F4 N2 P Rh'
_chemical_formula_weight         935.14
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.903(4)
_cell_length_b                   17.768(7)
_cell_length_c                   24.913(9)
_cell_angle_alpha                107.751(13)
_cell_angle_beta                 96.045(9)
_cell_angle_gamma                96.260(13)
_cell_volume                     4520(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.22
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6974

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            117410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.485
_diffrn_reflns_theta_min         0.868
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22684
_reflns_number_total             30412
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         30412
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0465P)²+6.7591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C99A-Cl1 \\sim C99A-Cl2 \\sim C99B-Cl1 \\sim C99B-Cl2
 with sigma of 0.02
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4 \\sim B51-F51 \\sim B51-F52 \\sim
B51-F53 \\sim B51-F54
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4 \\sim
F51-F52 \\sim F51-F53 \\sim F51-F54 ~
 F52-F53 \\sim F52-F54 \\sim F53-F54
 with sigma of 0.02
3. Others
 Sof(C99B)=Sof(H99C)=Sof(H99D)=1-FVAR(1)
 Sof(C99A)=Sof(H99A)=Sof(H99B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C38(H38), C39(H39), C42(H42), C43(H43),
 C58(H58), C61(H61), C70(H70), C73(H73), C88(H88), C89(H89), C92(H92), C93(H93)
4.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C90(H90A,
 H90B), C91(H91A,H91B), C94(H94A,H94B), C95(H95A,H95B), C99A(H99A,H99B),
 C99B(H99C,H99D)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C68(H68), C77(H77),
 C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
  C87(H87), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C107(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.96585(2) 0.34027(2) 0.10407(2) 0.00843(4) Uani 1 1 d . . . . .
P1 P 0.93880(4) 0.30912(3) 0.00868(2) 0.00801(8) Uani 1 1 d . . . . .
N1 N 0.91906(15) 0.21595(9) 0.08266(7) 0.0103(3) Uani 1 1 d . . . . .
N2 N 0.89867(15) 0.20478(9) -0.01332(7) 0.0096(3) Uani 1 1 d . . . . .
C1 C 0.89827(17) 0.17270(11) 0.02955(8) 0.0102(3) Uani 1 1 d . . . . .
H1 H 0.884(2) 0.1159(15) 0.0179(11) 0.012 Uiso 1 1 d R . . . .
C2 C 0.91709(18) 0.17515(11) 0.12443(8) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.80739(19) 0.16641(12) 0.14804(9) 0.0148(4) Uani 1 1 d . . . . .
C4 C 0.8124(2) 0.13468(13) 0.19301(9) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.7393 0.1272 0.2095 0.024 Uiso 1 1 calc R . . . .
C5 C 0.9218(2) 0.11401(13) 0.21386(9) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.9244 0.0953 0.2458 0.026 Uiso 1 1 calc R . . . .
C6 C 1.0275(2) 0.12046(12) 0.18841(9) 0.0173(4) Uani 1 1 d . . . . .
H6 H 1.1014 0.1045 0.2024 0.021 Uiso 1 1 calc R . . . .
C7 C 1.02756(19) 0.14988(12) 0.14256(8) 0.0142(4) Uani 1 1 d . . . . .
C8 C 0.6870(2) 0.18841(14) 0.12468(9) 0.0189(4) Uani 1 1 d . . . . .
H8 H 0.7096 0.2346 0.1108 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6174(2) 0.11915(17) 0.07374(11) 0.0297(5) Uani 1 1 d . . . . .
H9A H 0.6709 0.1056 0.0440 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.5411 0.1350 0.0587 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.5955 0.0725 0.0859 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.5996(2) 0.21414(16) 0.16921(11) 0.0280(5) Uani 1 1 d . . . . .
H10A H 0.5658 0.1678 0.1794 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.5310 0.2360 0.1534 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.6463 0.2551 0.2033 0.042 Uiso 1 1 calc GR . . . .
C11 C 1.1408(2) 0.15111(13) 0.11103(9) 0.0176(4) Uani 1 1 d . . . . .
H11 H 1.1075 0.1353 0.0696 0.021 Uiso 1 1 calc R . . . .
C12 C 1.2186(2) 0.23357(14) 0.12674(11) 0.0247(5) Uani 1 1 d . . . . .
H12A H 1.1658 0.2714 0.1191 0.037 Uiso 1 1 calc GR . . . .
H12B H 1.2870 0.2306 0.1040 0.037 Uiso 1 1 calc GR . . . .
H12C H 1.2530 0.2516 0.1673 0.037 Uiso 1 1 calc GR . . . .
C13 C 1.2244(2) 0.09019(15) 0.11778(11) 0.0261(5) Uani 1 1 d . . . . .
H13A H 1.2641 0.1056 0.1575 0.039 Uiso 1 1 calc GR . . . .
H13B H 1.2888 0.0886 0.0930 0.039 Uiso 1 1 calc GR . . . .
H13C H 1.1741 0.0373 0.1072 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.89077(18) 0.15383(11) -0.07177(8) 0.0113(3) Uani 1 1 d . . . . .
C15 C 0.77685(19) 0.13664(12) -0.10815(8) 0.0134(3) Uani 1 1 d . . . . .
C16 C 0.7764(2) 0.09634(13) -0.16583(9) 0.0178(4) Uani 1 1 d . . . . .
H16 H 0.7010 0.0858 -0.1916 0.021 Uiso 1 1 calc R . . . .
C17 C 0.8832(2) 0.07150(13) -0.18633(9) 0.0198(4) Uani 1 1 d . . . . .
H17 H 0.8816 0.0454 -0.2259 0.024 Uiso 1 1 calc R . . . .
C18 C 0.9925(2) 0.08474(12) -0.14899(9) 0.0170(4) Uani 1 1 d . . . . .
H18 H 1.0645 0.0653 -0.1631 0.020 Uiso 1 1 calc R . . . .
C19 C 0.99956(19) 0.12597(11) -0.09107(8) 0.0130(3) Uani 1 1 d . . . . .
C20 C 0.65340(18) 0.15249(12) -0.08722(9) 0.0147(4) Uani 1 1 d . . . . .
H20 H 0.6716 0.1875 -0.0465 0.018 Uiso 1 1 calc R . . . .
C21 C 0.5770(2) 0.07349(14) -0.08946(11) 0.0224(4) Uani 1 1 d . . . . .
H21A H 0.5558 0.0387 -0.1291 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.5002 0.0843 -0.0732 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.6262 0.0470 -0.0675 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.5771(2) 0.19493(14) -0.12089(10) 0.0217(4) Uani 1 1 d . . . . .
H22A H 0.6266 0.2452 -0.1193 0.033 Uiso 1 1 calc GR . . . .
H22B H 0.5009 0.2061 -0.1043 0.033 Uiso 1 1 calc GR . . . .
H22C H 0.5550 0.1606 -0.1606 0.033 Uiso 1 1 calc GR . . . .
C23 C 1.11952(19) 0.13346(12) -0.05163(9) 0.0148(4) Uani 1 1 d . . . . .
H23 H 1.1144 0.1729 -0.0138 0.018 Uiso 1 1 calc R . . . .
C24 C 1.1300(2) 0.05216(13) -0.04328(10) 0.0214(4) Uani 1 1 d . . . . .
H24A H 1.0561 0.0349 -0.0283 0.032 Uiso 1 1 calc GR . . . .
H24B H 1.2048 0.0570 -0.0162 0.032 Uiso 1 1 calc GR . . . .
H24C H 1.1357 0.0127 -0.0799 0.032 Uiso 1 1 calc GR . . . .
C25 C 1.2366(2) 0.16183(14) -0.07323(11) 0.0220(4) Uani 1 1 d . . . . .
H25A H 1.2490 0.1207 -0.1079 0.033 Uiso 1 1 calc GR . . . .
H25B H 1.3092 0.1715 -0.0439 0.033 Uiso 1 1 calc GR . . . .
H25C H 1.2267 0.2114 -0.0816 0.033 Uiso 1 1 calc GR . . . .
C26 C 0.80384(17) 0.34623(11) -0.01723(8) 0.0104(3) Uani 1 1 d . . . . .
C27 C 0.80330(18) 0.38712(11) -0.05705(8) 0.0123(3) Uani 1 1 d . . . . .
H27 H 0.8749 0.3932 -0.0749 0.015 Uiso 1 1 calc R . . . .
C28 C 0.69727(19) 0.41901(12) -0.07053(9) 0.0151(4) Uani 1 1 d . . . . .
H28 H 0.6967 0.4465 -0.0978 0.018 Uiso 1 1 calc R . . . .
C29 C 0.59271(19) 0.41085(13) -0.04440(9) 0.0166(4) Uani 1 1 d . . . . .
H29 H 0.5202 0.4316 -0.0544 0.020 Uiso 1 1 calc R . . . .
C30 C 0.59411(19) 0.37218(13) -0.00344(9) 0.0171(4) Uani 1 1 d . . . . .
H30 H 0.5231 0.3674 0.0150 0.021 Uiso 1 1 calc R . . . .
C31 C 0.69915(18) 0.34067(12) 0.01031(8) 0.0141(4) Uani 1 1 d . . . . .
H31 H 0.7003 0.3150 0.0387 0.017 Uiso 1 1 calc R . . . .
C32 C 1.05876(17) 0.32639(11) -0.03245(8) 0.0098(3) Uani 1 1 d . . . . .
C33 C 1.03839(18) 0.30650(12) -0.09207(8) 0.0119(3) Uani 1 1 d . . . . .
H33 H 0.9602 0.2785 -0.1130 0.014 Uiso 1 1 calc R . . . .
C34 C 1.13288(19) 0.32784(13) -0.12030(9) 0.0156(4) Uani 1 1 d . . . . .
H34 H 1.1198 0.3134 -0.1607 0.019 Uiso 1 1 calc R . . . .
C35 C 1.24689(19) 0.37035(13) -0.08954(9) 0.0176(4) Uani 1 1 d . . . . .
H35 H 1.3099 0.3871 -0.1088 0.021 Uiso 1 1 calc R . . . .
C36 C 1.26813(18) 0.38807(12) -0.03105(9) 0.0158(4) Uani 1 1 d . . . . .
H36 H 1.3465 0.4160 -0.0103 0.019 Uiso 1 1 calc R . . . .
C37 C 1.17540(17) 0.36521(12) -0.00226(8) 0.0127(3) Uani 1 1 d . . . . .
H37 H 1.1915 0.3760 0.0378 0.015 Uiso 1 1 calc R . . . .
C38 C 0.9045(2) 0.37366(13) 0.19119(9) 0.0207(4) Uani 1 1 d . . . . .
H38 H 0.8420 0.3318 0.1963 0.025 Uiso 1 1 calc R . . . .
C39 C 1.0242(2) 0.35893(13) 0.19726(8) 0.0208(4) Uani 1 1 d . . . . .
H39 H 1.0334 0.3086 0.2063 0.025 Uiso 1 1 calc R . . . .
C40 C 1.1406(3) 0.42061(14) 0.21592(10) 0.0274(5) Uani 1 1 d . . . . .
H40A H 1.2134 0.3938 0.2049 0.033 Uiso 1 1 calc R . . . .
H40B H 1.1534 0.4438 0.2580 0.033 Uiso 1 1 calc R . . . .
C41 C 1.1352(2) 0.48833(13) 0.19001(10) 0.0221(4) Uani 1 1 d . . . . .
H41A H 1.0929 0.5299 0.2141 0.026 Uiso 1 1 calc R . . . .
H41B H 1.2213 0.5130 0.1903 0.026 Uiso 1 1 calc R . . . .
C42 C 1.06701(19) 0.46067(11) 0.12950(9) 0.0151(4) Uani 1 1 d . . . . .
H42 H 1.1201 0.4701 0.1011 0.018 Uiso 1 1 calc R . . . .
C43 C 0.94147(19) 0.46295(11) 0.11465(8) 0.0141(4) Uani 1 1 d . . . . .
H43 H 0.9217 0.4742 0.0780 0.017 Uiso 1 1 calc R . . . .
C44 C 0.8495(2) 0.48653(13) 0.15534(10) 0.0203(4) Uani 1 1 d . . . . .
H44A H 0.7641 0.4658 0.1344 0.024 Uiso 1 1 calc R . . . .
H44B H 0.8577 0.5456 0.1695 0.024 Uiso 1 1 calc R . . . .
C45 C 0.8657(2) 0.45601(14) 0.20643(10) 0.0243(5) Uani 1 1 d . . . . .
H45A H 0.9295 0.4939 0.2365 0.029 Uiso 1 1 calc R . . . .
H45B H 0.7860 0.4543 0.2221 0.029 Uiso 1 1 calc R . . . .
Rh51 Rh 0.54402(2) 0.16096(2) 0.39400(2) 0.00889(4) Uani 1 1 d . . . . .
P51 P 0.56044(4) 0.19397(3) 0.48921(2) 0.00775(8) Uani 1 1 d . . . . .
N51 N 0.58438(15) 0.28496(9) 0.41384(7) 0.0100(3) Uani 1 1 d . . . . .
N52 N 0.59444(15) 0.29848(9) 0.51022(7) 0.0097(3) Uani 1 1 d . . . . .
C51 C 0.59822(17) 0.32945(11) 0.46681(8) 0.0100(3) Uani 1 1 d . . . . .
H51 H 0.613(2) 0.3856(15) 0.4772(11) 0.012 Uiso 1 1 d R . . . .
C52 C 0.59643(18) 0.32611(11) 0.37231(8) 0.0104(3) Uani 1 1 d . . . . .
C53 C 0.48863(19) 0.34173(12) 0.34416(9) 0.0144(4) Uani 1 1 d . . . . .
C54 C 0.5025(2) 0.37996(12) 0.30358(9) 0.0167(4) Uani 1 1 d . . . . .
H54 H 0.4307 0.3911 0.2840 0.020 Uiso 1 1 calc R . . . .
C55 C 0.6190(2) 0.40191(13) 0.29129(9) 0.0191(4) Uani 1 1 d . . . . .
H55 H 0.6268 0.4289 0.2640 0.023 Uiso 1 1 calc R . . . .
C56 C 0.7245(2) 0.38470(13) 0.31869(9) 0.0195(4) Uani 1 1 d . . . . .
H56 H 0.8042 0.4001 0.3099 0.023 Uiso 1 1 calc R . . . .
C57 C 0.71554(18) 0.34508(12) 0.35908(8) 0.0132(3) Uani 1 1 d . . . . .
C58 C 0.3588(2) 0.31707(14) 0.35541(10) 0.0211(4) Uani 1 1 d . . . . .
H58 H 0.3642 0.2779 0.3768 0.025 Uiso 1 1 calc R . . . .
C59 C 0.3114(2) 0.38997(18) 0.39255(12) 0.0359(7) Uani 1 1 d . . . . .
H59A H 0.3725 0.4164 0.4268 0.054 Uiso 1 1 calc GR . . . .
H59B H 0.2319 0.3732 0.4036 0.054 Uiso 1 1 calc GR . . . .
H59C H 0.2992 0.4273 0.3711 0.054 Uiso 1 1 calc GR . . . .
C60 C 0.2645(2) 0.27750(16) 0.30059(11) 0.0260(5) Uani 1 1 d . . . . .
H60A H 0.2471 0.3176 0.2823 0.039 Uiso 1 1 calc GR . . . .
H60B H 0.1869 0.2549 0.3102 0.039 Uiso 1 1 calc GR . . . .
H60C H 0.2995 0.2348 0.2744 0.039 Uiso 1 1 calc GR . . . .
C61 C 0.83129(19) 0.32403(13) 0.38739(9) 0.0173(4) Uani 1 1 d . . . . .
H61 H 0.8045 0.2766 0.3993 0.021 Uiso 1 1 calc R . . . .
C62 C 0.8918(2) 0.39198(15) 0.44098(11) 0.0254(5) Uani 1 1 d . . . . .
H62A H 0.9175 0.4398 0.4308 0.038 Uiso 1 1 calc GR . . . .
H62B H 0.9650 0.3761 0.4586 0.038 Uiso 1 1 calc GR . . . .
H62C H 0.8317 0.4036 0.4679 0.038 Uiso 1 1 calc GR . . . .
C63 C 0.9284(2) 0.30128(16) 0.34747(11) 0.0263(5) Uani 1 1 d . . . . .
H63A H 0.8880 0.2611 0.3116 0.039 Uiso 1 1 calc GR . . . .
H63B H 0.9936 0.2793 0.3655 0.039 Uiso 1 1 calc GR . . . .
H63C H 0.9658 0.3489 0.3397 0.039 Uiso 1 1 calc GR . . . .
C64 C 0.59690(18) 0.34941(11) 0.56849(8) 0.0105(3) Uani 1 1 d . . . . .
C65 C 0.70811(19) 0.36760(11) 0.60668(8) 0.0128(3) Uani 1 1 d . . . . .
C66 C 0.7026(2) 0.40483(13) 0.66428(9) 0.0186(4) Uani 1 1 d . . . . .
H66 H 0.7764 0.4164 0.6911 0.022 Uiso 1 1 calc R . . . .
C67 C 0.5927(2) 0.42529(13) 0.68327(9) 0.0221(4) Uani 1 1 d . . . . .
H67 H 0.5903 0.4486 0.7228 0.026 Uiso 1 1 calc R . . . .
C68 C 0.4861(2) 0.41170(13) 0.64426(9) 0.0183(4) Uani 1 1 d . . . . .
H68 H 0.4116 0.4284 0.6573 0.022 Uiso 1 1 calc R . . . .
C69 C 0.48532(19) 0.37396(11) 0.58616(8) 0.0132(3) Uani 1 1 d . . . . .
C70 C 0.83499(18) 0.35565(12) 0.58828(9) 0.0148(4) Uani 1 1 d . . . . .
H70 H 0.8219 0.3232 0.5470 0.018 Uiso 1 1 calc R . . . .
C71 C 0.9097(2) 0.43738(13) 0.59530(10) 0.0221(4) Uani 1 1 d . . . . .
H71A H 0.8612 0.4655 0.5744 0.033 Uiso 1 1 calc GR . . . .
H71B H 0.9885 0.4297 0.5802 0.033 Uiso 1 1 calc GR . . . .
H71C H 0.9271 0.4691 0.6358 0.033 Uiso 1 1 calc GR . . . .
C72 C 0.9096(2) 0.31207(14) 0.62147(10) 0.0209(4) Uani 1 1 d . . . . .
H72A H 0.9301 0.3453 0.6616 0.031 Uiso 1 1 calc GR . . . .
H72B H 0.9867 0.3017 0.6055 0.031 Uiso 1 1 calc GR . . . .
H72C H 0.8599 0.2613 0.6187 0.031 Uiso 1 1 calc GR . . . .
C73 C 0.36772(19) 0.36744(12) 0.54534(9) 0.0148(4) Uani 1 1 d . . . . .
H73 H 0.3774 0.3322 0.5067 0.018 Uiso 1 1 calc R . . . .
C74 C 0.3549(2) 0.45138(14) 0.54219(10) 0.0227(4) Uani 1 1 d . . . . .
H74A H 0.3489 0.4872 0.5802 0.034 Uiso 1 1 calc GR . . . .
H74B H 0.2795 0.4485 0.5160 0.034 Uiso 1 1 calc GR . . . .
H74C H 0.4281 0.4719 0.5283 0.034 Uiso 1 1 calc GR . . . .
C75 C 0.2487(2) 0.33353(14) 0.56261(11) 0.0224(4) Uani 1 1 d . . . . .
H75A H 0.2592 0.2823 0.5683 0.034 Uiso 1 1 calc GR . . . .
H75B H 0.1784 0.3255 0.5325 0.034 Uiso 1 1 calc GR . . . .
H75C H 0.2321 0.3711 0.5981 0.034 Uiso 1 1 calc GR . . . .
C76 C 0.69596(17) 0.15954(11) 0.51731(8) 0.0105(3) Uani 1 1 d . . . . .
C77 C 0.69388(18) 0.11665(11) 0.55595(8) 0.0125(3) Uani 1 1 d . . . . .
H77 H 0.6208 0.1094 0.5726 0.015 Uiso 1 1 calc R . . . .
C78 C 0.79899(19) 0.08461(12) 0.57005(9) 0.0161(4) Uani 1 1 d . . . . .
H78 H 0.7978 0.0561 0.5967 0.019 Uiso 1 1 calc R . . . .
C79 C 0.90535(19) 0.09427(13) 0.54535(10) 0.0179(4) Uani 1 1 d . . . . .
H79 H 0.9769 0.0725 0.5553 0.021 Uiso 1 1 calc R . . . .
C80 C 0.90769(19) 0.13567(13) 0.50609(9) 0.0178(4) Uani 1 1 d . . . . .
H80 H 0.9804 0.1420 0.4891 0.021 Uiso 1 1 calc R . . . .
C81 C 0.80325(18) 0.16766(12) 0.49199(8) 0.0139(4) Uani 1 1 d . . . . .
H81 H 0.8045 0.1954 0.4649 0.017 Uiso 1 1 calc R . . . .
C82 C 0.43917(17) 0.17462(11) 0.52897(8) 0.0098(3) Uani 1 1 d . . . . .
C83 C 0.45753(17) 0.19572(11) 0.58858(8) 0.0112(3) Uani 1 1 d . . . . .
H83 H 0.5348 0.2249 0.6098 0.013 Uiso 1 1 calc R . . . .
C84 C 0.36309(18) 0.17405(12) 0.61653(9) 0.0145(4) Uani 1 1 d . . . . .
H84 H 0.3752 0.1890 0.6569 0.017 Uiso 1 1 calc R . . . .
C85 C 0.25038(19) 0.13026(13) 0.58524(9) 0.0164(4) Uani 1 1 d . . . . .
H85 H 0.1867 0.1139 0.6043 0.020 Uiso 1 1 calc R . . . .
C86 C 0.23080(18) 0.11050(12) 0.52650(9) 0.0144(4) Uani 1 1 d . . . . .
H86 H 0.1536 0.0809 0.5054 0.017 Uiso 1 1 calc R . . . .
C87 C 0.32409(17) 0.13384(11) 0.49818(8) 0.0115(3) Uani 1 1 d . . . . .
H87 H 0.3094 0.1220 0.4580 0.014 Uiso 1 1 calc R . . . .
C88 C 0.4991(2) 0.14135(12) 0.30054(8) 0.0164(4) Uani 1 1 d . . . . .
H88 H 0.4910 0.1914 0.2908 0.020 Uiso 1 1 calc R . . . .
C89 C 0.6192(2) 0.12844(12) 0.31038(8) 0.0166(4) Uani 1 1 d . . . . .
H89 H 0.6826 0.1712 0.3070 0.020 Uiso 1 1 calc R . . . .
C90 C 0.6619(2) 0.04724(13) 0.29703(9) 0.0210(4) Uani 1 1 d . . . . .
H90A H 0.7448 0.0507 0.2844 0.025 Uiso 1 1 calc R . . . .
H90B H 0.6028 0.0084 0.2653 0.025 Uiso 1 1 calc R . . . .
C91 C 0.6704(2) 0.01676(13) 0.34847(9) 0.0188(4) Uani 1 1 d . . . . .
H91A H 0.6637 -0.0422 0.3345 0.023 Uiso 1 1 calc R . . . .
H91B H 0.7535 0.0382 0.3717 0.023 Uiso 1 1 calc R . . . .
C92 C 0.5722(2) 0.03931(11) 0.38593(8) 0.0143(4) Uani 1 1 d . . . . .
H92 H 0.5876 0.0290 0.4232 0.017 Uiso 1 1 calc R . . . .
C93 C 0.4472(2) 0.03972(12) 0.36774(9) 0.0158(4) Uani 1 1 d . . . . .
H93 H 0.3900 0.0297 0.3945 0.019 Uiso 1 1 calc R . . . .
C94 C 0.3873(2) 0.01124(13) 0.30609(9) 0.0205(4) Uani 1 1 d . . . . .
H94A H 0.3010 -0.0151 0.3033 0.025 Uiso 1 1 calc R . . . .
H94B H 0.4340 -0.0292 0.2837 0.025 Uiso 1 1 calc R . . . .
C95 C 0.3839(2) 0.07891(13) 0.27973(10) 0.0237(5) Uani 1 1 d . . . . .
H95A H 0.3753 0.0557 0.2378 0.028 Uiso 1 1 calc R . . . .
H95B H 0.3096 0.1050 0.2890 0.028 Uiso 1 1 calc R . . . .
C101 C 0.8272(3) 0.8123(2) 0.26909(13) 0.0431(7) Uani 1 1 d . . . . .
C102 C 0.8578(3) 0.7528(2) 0.29004(12) 0.0406(7) Uani 1 1 d . . . . .
H102 H 0.9328 0.7633 0.3160 0.049 Uiso 1 1 calc R . . . .
C103 C 0.7846(3) 0.6765(2) 0.27532(12) 0.0411(7) Uani 1 1 d . . . . .
H103 H 0.8095 0.6358 0.2896 0.049 Uiso 1 1 calc R . . . .
C104 C 0.6720(4) 0.6649(3) 0.23805(16) 0.0586(11) Uani 1 1 d . . . . .
H104 H 0.6186 0.6151 0.2275 0.070 Uiso 1 1 calc R . . . .
C105 C 0.6370(4) 0.7246(3) 0.21628(14) 0.0562(11) Uani 1 1 d . . . . .
H105 H 0.5608 0.7153 0.1913 0.067 Uiso 1 1 calc R . . . .
C106 C 0.7157(3) 0.7985(3) 0.23160(13) 0.0567(11) Uani 1 1 d . . . . .
H106 H 0.6932 0.8390 0.2165 0.068 Uiso 1 1 calc R . . . .
C107 C 0.9101(4) 0.8899(3) 0.28497(18) 0.0669(12) Uani 1 1 d . . . . .
H10D H 0.8971 0.9238 0.3225 0.100 Uiso 1 1 calc GR . . . .
H10E H 0.8908 0.9166 0.2566 0.100 Uiso 1 1 calc GR . . . .
H10F H 0.9973 0.8808 0.2863 0.100 Uiso 1 1 calc GR . . . .
F1 F 0.53310(19) 0.49711(12) 0.12253(10) 0.0574(6) Uani 1 1 d D . . . .
F2 F 0.5511(2) 0.37546(12) 0.12998(9) 0.0515(5) Uani 1 1 d D . . . .
F3 F 0.3637(2) 0.41080(15) 0.10913(11) 0.0717(7) Uani 1 1 d D . . . .
F4 F 0.4679(3) 0.46149(16) 0.19645(8) 0.0733(8) Uani 1 1 d D . . . .
B1 B 0.4781(3) 0.43587(18) 0.14012(12) 0.0253(5) Uani 1 1 d D . . . .
Cl1 Cl 0.36650(8) 0.80326(5) 0.28026(4) 0.0476(2) Uani 1 1 d D . . . .
Cl2 Cl 0.13171(8) 0.70284(6) 0.22566(4) 0.0546(2) Uani 1 1 d D . . . .
C99A C 0.2909(4) 0.7124(2) 0.23284(17) 0.0375(10) Uani 0.760(6) 1 d D . P A 1
H99A H 0.3169 0.7060 0.1950 0.045 Uiso 0.760(6) 1 calc R . P A 1
H99B H 0.3181 0.6687 0.2459 0.045 Uiso 0.760(6) 1 calc R . P A 1
C99B C 0.2110(9) 0.7916(6) 0.2698(5) 0.036(3) Uani 0.240(6) 1 d D . P A 2
H99C H 0.1858 0.8341 0.2548 0.044 Uiso 0.240(6) 1 calc R . P A 2
H99D H 0.1825 0.8012 0.3074 0.044 Uiso 0.240(6) 1 calc R . P A 2
F51 F 0.1559(2) 0.17268(14) 0.39079(10) 0.0713(7) Uani 1 1 d D . . . .
F52 F 0.0792(2) 0.05325(11) 0.39848(8) 0.0509(5) Uani 1 1 d D . . . .
F53 F -0.04794(16) 0.12480(12) 0.36406(9) 0.0474(5) Uani 1 1 d D . . . .
F54 F 0.0910(2) 0.06592(15) 0.31159(8) 0.0664(7) Uani 1 1 d D . . . .
B51 B 0.0693(3) 0.10374(19) 0.36638(12) 0.0295(6) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2487(10) . ?
Rh1 N1 2.0981(18) . ?
Rh1 C38 2.262(2) . ?
Rh1 C39 2.253(2) . ?
Rh1 C42 2.169(2) . ?
Rh1 C43 2.164(2) . ?
P1 N2 1.7555(17) . ?
P1 C26 1.813(2) . ?
P1 C32 1.8003(19) . ?
N1 C1 1.293(2) . ?
N1 C2 1.439(2) . ?
N2 C1 1.355(2) . ?
N2 C14 1.449(2) . ?
C1 H1 0.95(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.408(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.518(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C11 1.533(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(4) . ?
C8 C10 1.535(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.526(3) . ?
C11 C13 1.525(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.403(3) . ?
C14 C19 1.409(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.518(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 C23 1.518(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.535(3) . ?
C20 C22 1.530(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.535(3) . ?
C23 C25 1.531(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.397(3) . ?
C26 C31 1.402(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(3) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 1.0000 . ?
C38 C39 1.360(4) . ?
C38 C45 1.515(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.514(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.533(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.516(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.388(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.502(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.530(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Rh51 P51 2.2452(10) . ?
Rh51 N51 2.0907(18) . ?
Rh51 C88 2.239(2) . ?
Rh51 C89 2.253(2) . ?
Rh51 C92 2.168(2) . ?
Rh51 C93 2.164(2) . ?
P51 N52 1.7538(17) . ?
P51 C76 1.813(2) . ?
P51 C82 1.7979(19) . ?
N51 C51 1.298(2) . ?
N51 C52 1.446(2) . ?
N52 C51 1.357(2) . ?
N52 C64 1.453(2) . ?
C51 H51 0.94(3) . ?
C52 C53 1.402(3) . ?
C52 C57 1.404(3) . ?
C53 C54 1.391(3) . ?
C53 C58 1.516(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(3) . ?
C57 C61 1.519(3) . ?
C58 H58 1.0000 . ?
C58 C59 1.522(4) . ?
C58 C60 1.542(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.528(3) . ?
C61 C63 1.531(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.401(3) . ?
C64 C69 1.406(3) . ?
C65 C66 1.396(3) . ?
C65 C70 1.519(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(3) . ?
C69 C73 1.521(3) . ?
C70 H70 1.0000 . ?
C70 C71 1.536(3) . ?
C70 C72 1.527(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.538(3) . ?
C73 C75 1.529(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.399(3) . ?
C76 C81 1.401(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.393(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.387(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.403(3) . ?
C82 C87 1.396(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.386(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.394(3) . ?
C87 H87 0.9500 . ?
C88 H88 1.0000 . ?
C88 C89 1.364(3) . ?
C88 C95 1.512(3) . ?
C89 H89 1.0000 . ?
C89 C90 1.515(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.534(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.501(3) . ?
C92 H92 1.0000 . ?
C92 C93 1.391(3) . ?
C93 H93 1.0000 . ?
C93 C94 1.511(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.538(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C101 C102 1.371(5) . ?
C101 C106 1.403(5) . ?
C101 C107 1.482(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.417(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.414(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.400(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.410(6) . ?
C106 H106 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
F1 B1 1.393(3) . ?
F2 B1 1.383(3) . ?
F3 B1 1.348(3) . ?
F4 B1 1.358(3) . ?
Cl1 C99A 1.739(4) . ?
Cl1 C99B 1.668(10) . ?
Cl2 C99A 1.710(4) . ?
Cl2 C99B 1.699(9) . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
C99B H99C 0.9900 . ?
C99B H99D 0.9900 . ?
F51 B51 1.391(4) . ?
F52 B51 1.377(3) . ?
F53 B51 1.371(3) . ?
F54 B51 1.384(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 C38 155.12(7) . . ?
P1 Rh1 C39 169.15(7) . . ?
N1 Rh1 P1 81.42(5) . . ?
N1 Rh1 C38 97.48(7) . . ?
N1 Rh1 C39 94.20(7) . . ?
N1 Rh1 C42 163.79(7) . . ?
N1 Rh1 C43 158.74(7) . . ?
C39 Rh1 C38 35.06(9) . . ?
C42 Rh1 P1 100.95(6) . . ?
C42 Rh1 C38 87.04(8) . . ?
C42 Rh1 C39 80.55(8) . . ?
C43 Rh1 P1 91.59(6) . . ?
C43 Rh1 C38 80.49(8) . . ?
C43 Rh1 C39 95.86(8) . . ?
C43 Rh1 C42 37.37(8) . . ?
N2 P1 Rh1 101.83(6) . . ?
N2 P1 C26 105.68(8) . . ?
N2 P1 C32 104.67(8) . . ?
C26 P1 Rh1 111.83(6) . . ?
C32 P1 Rh1 124.85(7) . . ?
C32 P1 C26 106.18(9) . . ?
C1 N1 Rh1 119.16(13) . . ?
C1 N1 C2 117.59(16) . . ?
C2 N1 Rh1 123.11(12) . . ?
C1 N2 P1 114.93(13) . . ?
C1 N2 C14 120.40(16) . . ?
C14 N2 P1 123.57(12) . . ?
N1 C1 N2 122.57(17) . . ?
N1 C1 H1 122.1(15) . . ?
N2 C1 H1 115.3(15) . . ?
C3 C2 N1 118.65(17) . . ?
C3 C2 C7 122.46(17) . . ?
C7 C2 N1 118.77(17) . . ?
C2 C3 C8 121.34(17) . . ?
C4 C3 C2 117.34(19) . . ?
C4 C3 C8 121.30(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.21(19) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C11 120.94(17) . . ?
C6 C7 C2 117.35(19) . . ?
C6 C7 C11 121.64(19) . . ?
C3 C8 H8 107.6 . . ?
C3 C8 C9 110.70(19) . . ?
C3 C8 C10 113.62(19) . . ?
C9 C8 H8 107.6 . . ?
C9 C8 C10 109.5(2) . . ?
C10 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 106.7 . . ?
C12 C11 C7 113.70(18) . . ?
C12 C11 H11 106.7 . . ?
C13 C11 C7 112.82(18) . . ?
C13 C11 H11 106.7 . . ?
C13 C11 C12 109.85(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.24(17) . . ?
C15 C14 C19 121.91(17) . . ?
C19 C14 N2 118.79(17) . . ?
C14 C15 C20 123.40(17) . . ?
C16 C15 C14 117.70(19) . . ?
C16 C15 C20 118.63(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.75(19) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C23 123.39(17) . . ?
C18 C19 C14 117.50(19) . . ?
C18 C19 C23 118.96(18) . . ?
C15 C20 H20 108.0 . . ?
C15 C20 C21 109.63(17) . . ?
C15 C20 C22 113.06(17) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 109.99(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.2 . . ?
C19 C23 C24 108.76(17) . . ?
C19 C23 C25 113.61(18) . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C25 C23 C24 109.64(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P1 124.46(14) . . ?
C27 C26 C31 119.22(17) . . ?
C31 C26 P1 115.88(14) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.79(17) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.47(19) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.95(19) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.88(18) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.62(18) . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 123.33(14) . . ?
C37 C32 P1 117.02(14) . . ?
C37 C32 C33 119.56(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.85(18) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.20(19) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.94(18) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.50(19) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.82(18) . . ?
C36 C37 H37 120.1 . . ?
Rh1 C38 H38 113.9 . . ?
C39 C38 Rh1 72.12(12) . . ?
C39 C38 H38 113.9 . . ?
C39 C38 C45 125.0(2) . . ?
C45 C38 Rh1 110.44(14) . . ?
C45 C38 H38 113.9 . . ?
Rh1 C39 H39 114.1 . . ?
C38 C39 Rh1 72.82(12) . . ?
C38 C39 H39 114.1 . . ?
C38 C39 C40 126.4(2) . . ?
C40 C39 Rh1 106.42(15) . . ?
C40 C39 H39 114.1 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C39 C40 C41 113.28(19) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.23(18) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
Rh1 C42 H42 113.5 . . ?
C41 C42 Rh1 113.10(14) . . ?
C41 C42 H42 113.5 . . ?
C43 C42 Rh1 71.10(11) . . ?
C43 C42 C41 124.81(19) . . ?
C43 C42 H42 113.5 . . ?
Rh1 C43 H43 114.1 . . ?
C42 C43 Rh1 71.53(11) . . ?
C42 C43 H43 114.1 . . ?
C42 C43 C44 125.94(19) . . ?
C44 C43 Rh1 108.78(13) . . ?
C44 C43 H43 114.1 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C43 C44 C45 114.14(18) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C38 C45 C44 112.67(18) . . ?
C38 C45 H45A 109.1 . . ?
C38 C45 H45B 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
P51 Rh51 C89 154.09(6) . . ?
N51 Rh51 P51 81.78(5) . . ?
N51 Rh51 C88 93.06(7) . . ?
N51 Rh51 C89 96.97(7) . . ?
N51 Rh51 C92 159.41(7) . . ?
N51 Rh51 C93 163.06(7) . . ?
C88 Rh51 P51 169.52(6) . . ?
C88 Rh51 C89 35.35(8) . . ?
C92 Rh51 P51 91.66(5) . . ?
C92 Rh51 C88 96.19(8) . . ?
C92 Rh51 C89 80.47(7) . . ?
C93 Rh51 P51 101.20(6) . . ?
C93 Rh51 C88 81.16(8) . . ?
C93 Rh51 C89 87.54(8) . . ?
C93 Rh51 C92 37.47(8) . . ?
N52 P51 Rh51 101.70(6) . . ?
N52 P51 C76 106.51(9) . . ?
N52 P51 C82 104.70(8) . . ?
C76 P51 Rh51 110.40(6) . . ?
C82 P51 Rh51 126.23(7) . . ?
C82 P51 C76 105.68(9) . . ?
C51 N51 Rh51 118.90(13) . . ?
C51 N51 C52 116.50(16) . . ?
C52 N51 Rh51 124.59(12) . . ?
C51 N52 P51 114.98(13) . . ?
C51 N52 C64 121.31(16) . . ?
C64 N52 P51 122.88(12) . . ?
N51 C51 N52 122.55(17) . . ?
N51 C51 H51 121.2(15) . . ?
N52 C51 H51 116.3(15) . . ?
C53 C52 N51 119.20(16) . . ?
C53 C52 C57 121.99(17) . . ?
C57 C52 N51 118.71(17) . . ?
C52 C53 C58 122.59(17) . . ?
C54 C53 C52 118.09(18) . . ?
C54 C53 C58 119.30(19) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.18(19) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.06(19) . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C61 121.83(17) . . ?
C56 C57 C52 117.53(18) . . ?
C56 C57 C61 120.64(18) . . ?
C53 C58 H58 108.2 . . ?
C53 C58 C59 109.4(2) . . ?
C53 C58 C60 113.37(19) . . ?
C59 C58 H58 108.2 . . ?
C59 C58 C60 109.3(2) . . ?
C60 C58 H58 108.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 107.5 . . ?
C57 C61 C62 111.48(18) . . ?
C57 C61 C63 113.09(18) . . ?
C62 C61 H61 107.5 . . ?
C62 C61 C63 109.40(19) . . ?
C63 C61 H61 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N52 119.15(17) . . ?
C65 C64 C69 121.67(17) . . ?
C69 C64 N52 118.99(17) . . ?
C64 C65 C70 123.62(17) . . ?
C66 C65 C64 117.74(19) . . ?
C66 C65 C70 118.42(18) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.6(2) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.5(2) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.6(2) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C73 123.73(17) . . ?
C68 C69 C64 117.64(19) . . ?
C68 C69 C73 118.45(18) . . ?
C65 C70 H70 108.3 . . ?
C65 C70 C71 109.19(17) . . ?
C65 C70 C72 113.12(17) . . ?
C71 C70 H70 108.3 . . ?
C72 C70 H70 108.3 . . ?
C72 C70 C71 109.62(18) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73 108.6 . . ?
C69 C73 C74 108.12(17) . . ?
C69 C73 C75 113.94(18) . . ?
C74 C73 H73 108.6 . . ?
C75 C73 H73 108.6 . . ?
C75 C73 C74 108.94(17) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 P51 124.11(14) . . ?
C77 C76 C81 119.18(17) . . ?
C81 C76 P51 116.08(14) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 119.97(17) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.20(19) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.30(19) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.63(18) . . ?
C81 C80 H80 120.2 . . ?
C76 C81 H81 119.7 . . ?
C80 C81 C76 120.68(18) . . ?
C80 C81 H81 119.7 . . ?
C83 C82 P51 122.84(14) . . ?
C87 C82 P51 117.51(14) . . ?
C87 C82 C83 119.59(17) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.10(18) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.87(19) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.32(18) . . ?
C86 C85 H85 119.8 . . ?
C85 C86 H86 119.9 . . ?
C85 C86 C87 120.16(19) . . ?
C87 C86 H86 119.9 . . ?
C82 C87 H87 120.1 . . ?
C86 C87 C82 119.85(18) . . ?
C86 C87 H87 120.1 . . ?
Rh51 C88 H88 114.1 . . ?
C89 C88 Rh51 72.90(12) . . ?
C89 C88 H88 114.1 . . ?
C89 C88 C95 126.98(19) . . ?
C95 C88 Rh51 105.84(14) . . ?
C95 C88 H88 114.1 . . ?
Rh51 C89 H89 113.7 . . ?
C88 C89 Rh51 71.76(12) . . ?
C88 C89 H89 113.7 . . ?
C88 C89 C90 125.3(2) . . ?
C90 C89 Rh51 110.99(13) . . ?
C90 C89 H89 113.7 . . ?
C89 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
C89 C90 C91 112.50(17) . . ?
H90A C90 H90B 107.8 . . ?
C91 C90 H90A 109.1 . . ?
C91 C90 H90B 109.1 . . ?
C90 C91 H91A 108.7 . . ?
C90 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 C90 114.25(18) . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
Rh51 C92 H92 114.0 . . ?
C91 C92 Rh51 109.03(13) . . ?
C91 C92 H92 114.0 . . ?
C93 C92 Rh51 71.11(11) . . ?
C93 C92 C91 126.27(19) . . ?
C93 C92 H92 114.0 . . ?
Rh51 C93 H93 113.8 . . ?
C92 C93 Rh51 71.42(11) . . ?
C92 C93 H93 113.8 . . ?
C92 C93 C94 124.42(19) . . ?
C94 C93 Rh51 112.41(14) . . ?
C94 C93 H93 113.8 . . ?
C93 C94 H94A 108.9 . . ?
C93 C94 H94B 108.9 . . ?
C93 C94 C95 113.29(17) . . ?
H94A C94 H94B 107.7 . . ?
C95 C94 H94A 108.9 . . ?
C95 C94 H94B 108.9 . . ?
C88 C95 C94 112.96(18) . . ?
C88 C95 H95A 109.0 . . ?
C88 C95 H95B 109.0 . . ?
C94 C95 H95A 109.0 . . ?
C94 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 C107 121.2(4) . . ?
C106 C101 C107 119.9(4) . . ?
C101 C102 H102 118.0 . . ?
C101 C102 C103 124.0(3) . . ?
C103 C102 H102 118.0 . . ?
C102 C103 H103 122.1 . . ?
C104 C103 C102 115.8(3) . . ?
C104 C103 H103 122.1 . . ?
C103 C104 H104 119.1 . . ?
C105 C104 C103 121.8(4) . . ?
C105 C104 H104 119.1 . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C106 119.6(3) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 120.0(4) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
F2 B1 F1 108.5(2) . . ?
F3 B1 F1 106.4(2) . . ?
F3 B1 F2 111.5(3) . . ?
F3 B1 F4 109.8(3) . . ?
F4 B1 F1 111.8(3) . . ?
F4 B1 F2 108.9(2) . . ?
Cl1 C99A H99A 108.7 . . ?
Cl1 C99A H99B 108.7 . . ?
Cl2 C99A Cl1 114.1(2) . . ?
Cl2 C99A H99A 108.7 . . ?
Cl2 C99A H99B 108.7 . . ?
H99A C99A H99B 107.6 . . ?
Cl1 C99B Cl2 118.5(7) . . ?
Cl1 C99B H99C 107.7 . . ?
Cl1 C99B H99D 107.7 . . ?
Cl2 C99B H99C 107.7 . . ?
Cl2 C99B H99D 107.7 . . ?
H99C C99B H99D 107.1 . . ?
F52 B51 F51 109.9(2) . . ?
F52 B51 F54 109.8(2) . . ?
F53 B51 F51 108.7(3) . . ?
F53 B51 F52 110.1(2) . . ?
F53 B51 F54 109.0(2) . . ?
F54 B51 F51 109.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 N2 C1 -1.78(14) . . . . ?
Rh1 P1 N2 C14 -169.77(14) . . . . ?
Rh1 P1 C26 C27 133.22(15) . . . . ?
Rh1 P1 C26 C31 -39.12(16) . . . . ?
Rh1 P1 C32 C33 -179.68(13) . . . . ?
Rh1 P1 C32 C37 -2.96(18) . . . . ?
Rh1 N1 C1 N2 -3.8(2) . . . . ?
Rh1 N1 C2 C3 87.5(2) . . . . ?
Rh1 N1 C2 C7 -88.61(19) . . . . ?
Rh1 C38 C39 C40 98.0(2) . . . . ?
Rh1 C38 C45 C44 12.9(3) . . . . ?
Rh1 C39 C40 C41 39.9(2) . . . . ?
Rh1 C42 C43 C44 100.21(19) . . . . ?
Rh1 C43 C44 C45 41.0(2) . . . . ?
P1 N2 C1 N1 3.7(2) . . . . ?
P1 N2 C14 C15 -89.9(2) . . . . ?
P1 N2 C14 C19 87.2(2) . . . . ?
P1 C26 C27 C28 -174.63(15) . . . . ?
P1 C26 C31 C30 175.57(16) . . . . ?
P1 C32 C33 C34 174.57(15) . . . . ?
P1 C32 C37 C36 -173.09(15) . . . . ?
N1 C2 C3 C4 -172.96(18) . . . . ?
N1 C2 C3 C8 8.7(3) . . . . ?
N1 C2 C7 C6 171.47(17) . . . . ?
N1 C2 C7 C11 -11.4(3) . . . . ?
N2 P1 C26 C27 -116.80(17) . . . . ?
N2 P1 C26 C31 70.87(16) . . . . ?
N2 P1 C32 C33 64.19(17) . . . . ?
N2 P1 C32 C37 -119.08(15) . . . . ?
N2 C14 C15 C16 171.73(17) . . . . ?
N2 C14 C15 C20 -14.3(3) . . . . ?
N2 C14 C19 C18 -172.87(17) . . . . ?
N2 C14 C19 C23 11.6(3) . . . . ?
C1 N1 C2 C3 -96.8(2) . . . . ?
C1 N1 C2 C7 87.0(2) . . . . ?
C1 N2 C14 C15 102.7(2) . . . . ?
C1 N2 C14 C19 -80.2(2) . . . . ?
C2 N1 C1 N2 -179.58(17) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C8 C9 84.4(2) . . . . ?
C2 C3 C8 C10 -152.0(2) . . . . ?
C2 C7 C11 C12 80.0(2) . . . . ?
C2 C7 C11 C13 -154.0(2) . . . . ?
C3 C2 C7 C6 -4.5(3) . . . . ?
C3 C2 C7 C11 172.58(19) . . . . ?
C3 C4 C5 C6 -3.4(3) . . . . ?
C4 C3 C8 C9 -93.9(2) . . . . ?
C4 C3 C8 C10 29.7(3) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C5 C6 C7 C2 2.0(3) . . . . ?
C5 C6 C7 C11 -175.1(2) . . . . ?
C6 C7 C11 C12 -103.0(2) . . . . ?
C6 C7 C11 C13 23.0(3) . . . . ?
C7 C2 C3 C4 3.1(3) . . . . ?
C7 C2 C3 C8 -175.33(19) . . . . ?
C8 C3 C4 C5 179.4(2) . . . . ?
C14 N2 C1 N1 172.07(17) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C14 C15 C20 C21 -104.3(2) . . . . ?
C14 C15 C20 C22 132.6(2) . . . . ?
C14 C19 C23 C24 102.1(2) . . . . ?
C14 C19 C23 C25 -135.5(2) . . . . ?
C15 C14 C19 C18 4.2(3) . . . . ?
C15 C14 C19 C23 -171.33(18) . . . . ?
C15 C16 C17 C18 1.7(3) . . . . ?
C16 C15 C20 C21 69.7(2) . . . . ?
C16 C15 C20 C22 -53.4(3) . . . . ?
C16 C17 C18 C19 -2.9(3) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C17 C18 C19 C23 175.73(19) . . . . ?
C18 C19 C23 C24 -73.3(2) . . . . ?
C18 C19 C23 C25 49.1(3) . . . . ?
C19 C14 C15 C16 -5.3(3) . . . . ?
C19 C14 C15 C20 168.71(18) . . . . ?
C20 C15 C16 C17 -172.01(19) . . . . ?
C26 P1 N2 C1 -118.74(14) . . . . ?
C26 P1 N2 C14 73.28(16) . . . . ?
C26 P1 C32 C33 -47.33(18) . . . . ?
C26 P1 C32 C37 129.39(15) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C26 C31 C30 2.8(3) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C29 C30 C31 C26 -0.9(3) . . . . ?
C31 C26 C27 C28 -2.5(3) . . . . ?
C32 P1 N2 C1 129.39(14) . . . . ?
C32 P1 N2 C14 -38.60(17) . . . . ?
C32 P1 C26 C27 -5.99(19) . . . . ?
C32 P1 C26 C31 -178.32(15) . . . . ?
C32 C33 C34 C35 -1.3(3) . . . . ?
C33 C32 C37 C36 3.8(3) . . . . ?
C33 C34 C35 C36 3.1(3) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 C32 -2.1(3) . . . . ?
C37 C32 C33 C34 -2.1(3) . . . . ?
C38 C39 C40 C41 -40.6(3) . . . . ?
C39 C38 C45 C44 95.0(3) . . . . ?
C39 C40 C41 C42 -35.7(3) . . . . ?
C40 C41 C42 Rh1 11.8(3) . . . . ?
C40 C41 C42 C43 94.2(3) . . . . ?
C41 C42 C43 Rh1 -105.5(2) . . . . ?
C41 C42 C43 C44 -5.3(3) . . . . ?
C42 C43 C44 C45 -39.4(3) . . . . ?
C43 C44 C45 C38 -36.2(3) . . . . ?
C45 C38 C39 Rh1 -102.8(2) . . . . ?
C45 C38 C39 C40 -4.8(3) . . . . ?
Rh51 P51 N52 C51 1.57(14) . . . . ?
Rh51 P51 N52 C64 171.22(13) . . . . ?
Rh51 P51 C76 C77 -131.07(16) . . . . ?
Rh51 P51 C76 C81 39.81(16) . . . . ?
Rh51 P51 C82 C83 178.63(12) . . . . ?
Rh51 P51 C82 C87 1.35(18) . . . . ?
Rh51 N51 C51 N52 3.8(2) . . . . ?
Rh51 N51 C52 C53 82.6(2) . . . . ?
Rh51 N51 C52 C57 -93.80(19) . . . . ?
Rh51 C88 C89 C90 103.21(19) . . . . ?
Rh51 C88 C95 C94 -41.1(2) . . . . ?
Rh51 C89 C90 C91 -12.6(2) . . . . ?
Rh51 C92 C93 C94 104.91(19) . . . . ?
Rh51 C93 C94 C95 -12.4(2) . . . . ?
P51 N52 C51 N51 -3.5(2) . . . . ?
P51 N52 C64 C65 88.25(19) . . . . ?
P51 N52 C64 C69 -86.9(2) . . . . ?
P51 C76 C77 C78 172.46(16) . . . . ?
P51 C76 C81 C80 -173.18(16) . . . . ?
P51 C82 C83 C84 -175.32(15) . . . . ?
P51 C82 C87 C86 173.82(15) . . . . ?
N51 C52 C53 C54 -178.74(18) . . . . ?
N51 C52 C53 C58 -0.1(3) . . . . ?
N51 C52 C57 C56 179.86(18) . . . . ?
N51 C52 C57 C61 -0.4(3) . . . . ?
N52 P51 C76 C77 119.30(17) . . . . ?
N52 P51 C76 C81 -69.81(16) . . . . ?
N52 P51 C82 C83 -64.50(17) . . . . ?
N52 P51 C82 C87 118.22(15) . . . . ?
N52 C64 C65 C66 -169.24(17) . . . . ?
N52 C64 C65 C70 16.3(3) . . . . ?
N52 C64 C69 C68 169.84(17) . . . . ?
N52 C64 C69 C73 -15.0(3) . . . . ?
C51 N51 C52 C53 -96.4(2) . . . . ?
C51 N51 C52 C57 87.2(2) . . . . ?
C51 N52 C64 C65 -102.7(2) . . . . ?
C51 N52 C64 C69 82.1(2) . . . . ?
C52 N51 C51 N52 -177.18(16) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C52 C53 C58 C59 103.4(2) . . . . ?
C52 C53 C58 C60 -134.4(2) . . . . ?
C52 C57 C61 C62 -91.3(2) . . . . ?
C52 C57 C61 C63 144.9(2) . . . . ?
C53 C52 C57 C56 3.6(3) . . . . ?
C53 C52 C57 C61 -176.64(19) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
C54 C53 C58 C59 -77.9(3) . . . . ?
C54 C53 C58 C60 44.2(3) . . . . ?
C54 C55 C56 C57 0.0(3) . . . . ?
C55 C56 C57 C52 -2.3(3) . . . . ?
C55 C56 C57 C61 177.9(2) . . . . ?
C56 C57 C61 C62 88.4(2) . . . . ?
C56 C57 C61 C63 -35.3(3) . . . . ?
C57 C52 C53 C54 -2.5(3) . . . . ?
C57 C52 C53 C58 176.2(2) . . . . ?
C58 C53 C54 C55 -178.7(2) . . . . ?
C64 N52 C51 N51 -173.36(17) . . . . ?
C64 C65 C66 C67 -1.8(3) . . . . ?
C64 C65 C70 C71 106.1(2) . . . . ?
C64 C65 C70 C72 -131.6(2) . . . . ?
C64 C69 C73 C74 -104.4(2) . . . . ?
C64 C69 C73 C75 134.4(2) . . . . ?
C65 C64 C69 C68 -5.1(3) . . . . ?
C65 C64 C69 C73 170.02(18) . . . . ?
C65 C66 C67 C68 -2.7(3) . . . . ?
C66 C65 C70 C71 -68.4(2) . . . . ?
C66 C65 C70 C72 54.0(2) . . . . ?
C66 C67 C68 C69 3.3(3) . . . . ?
C67 C68 C69 C64 0.5(3) . . . . ?
C67 C68 C69 C73 -174.9(2) . . . . ?
C68 C69 C73 C74 70.8(2) . . . . ?
C68 C69 C73 C75 -50.5(3) . . . . ?
C69 C64 C65 C66 5.7(3) . . . . ?
C69 C64 C65 C70 -168.77(18) . . . . ?
C70 C65 C66 C67 173.0(2) . . . . ?
C76 P51 N52 C51 117.20(14) . . . . ?
C76 P51 N52 C64 -73.15(16) . . . . ?
C76 P51 C82 C83 47.76(18) . . . . ?
C76 P51 C82 C87 -129.52(15) . . . . ?
C76 C77 C78 C79 -0.8(3) . . . . ?
C77 C76 C81 C80 -1.8(3) . . . . ?
C77 C78 C79 C80 -0.3(3) . . . . ?
C78 C79 C80 C81 0.4(3) . . . . ?
C79 C80 C81 C76 0.7(3) . . . . ?
C81 C76 C77 C78 1.8(3) . . . . ?
C82 P51 N52 C51 -131.13(14) . . . . ?
C82 P51 N52 C64 38.51(17) . . . . ?
C82 P51 C76 C77 8.32(19) . . . . ?
C82 P51 C76 C81 179.21(15) . . . . ?
C82 C83 C84 C85 0.9(3) . . . . ?
C83 C82 C87 C86 -3.6(3) . . . . ?
C83 C84 C85 C86 -2.1(3) . . . . ?
C84 C85 C86 C87 0.4(3) . . . . ?
C85 C86 C87 C82 2.4(3) . . . . ?
C87 C82 C83 C84 1.9(3) . . . . ?
C88 C89 C90 C91 -94.6(3) . . . . ?
C89 C88 C95 C94 39.2(3) . . . . ?
C89 C90 C91 C92 35.2(3) . . . . ?
C90 C91 C92 Rh51 -39.9(2) . . . . ?
C90 C91 C92 C93 40.2(3) . . . . ?
C91 C92 C93 Rh51 -100.16(19) . . . . ?
C91 C92 C93 C94 4.7(3) . . . . ?
C92 C93 C94 C95 -94.6(3) . . . . ?
C93 C94 C95 C88 37.0(3) . . . . ?
C95 C88 C89 Rh51 -97.2(2) . . . . ?
C95 C88 C89 C90 6.0(3) . . . . ?
C101 C102 C103 C104 -2.1(4) . . . . ?
C102 C101 C106 C105 0.3(4) . . . . ?
C102 C103 C104 C105 1.3(4) . . . . ?
C103 C104 C105 C106 0.1(5) . . . . ?
C104 C105 C106 C101 -0.9(4) . . . . ?
C106 C101 C102 C103 1.3(4) . . . . ?
C107 C101 C102 C103 -178.2(3) . . . . ?
C107 C101 C106 C105 179.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_vv9
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 18:23:55 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_vv9
_audit_block_refno               2334
_audit_block_usercomment         'VV51, needle, red'

_vrf_PLAT972_ga_vv9
;
PROBLEM: Check Calcd Residual Density  1.51A From    Ir51      -3.18 eA-3  
RESPONSE: residual absorption (needle)
;
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H45 Ir N2 P, B F4, C H2 Cl2'
_chemical_formula_sum            'C40 H47 B Cl2 F4 Ir N2 P'
_chemical_formula_weight         936.67
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C49 H62 B1 Cl1 F4 Ir1 N2 P1'
_chemical_oxdiff_usercomment     'VV51, needle, red'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.47669(19)
_cell_length_b                   15.7562(2)
_cell_length_c                   19.5579(3)
_cell_angle_alpha                89.2424(12)
_cell_angle_beta                 89.4178(12)
_cell_angle_gamma                89.6008(12)
_cell_volume                     3844.17(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26573
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.2560
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41p (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 27 0.1000
13 -11 11 0.0146
5 -8 -25 0.0994
13 15 1 0.0091
-13 -15 -1 0.0159
-13 10 -13 0.0253
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 5.0000 27.0000 0.0774 -0.9993 -0.0631
13.0000 -11.0000 11.0000 0.0101 -0.1727 -0.9618
5.0000 -8.0000 -25.0000 -0.0569 0.9915 -0.2110
13.0000 15.0000 0.9999 0.9746 -0.0399 -0.2101
-13.0000 -15.0000 -0.9999 -0.9746 0.0399 0.2101
-13.0000 10.0000 -13.0000 -0.0411 0.2514 0.9537

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_environment      perfluoro
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -9.00  17.00   0.50   17.50    --   26.87 -19.00 -30.00   52
  2  ω     21.00  57.00   0.50   17.50    --   26.87 -77.00 150.00   72
  3  ω    -44.00  59.00   0.50   17.50    --   26.87 -80.00-129.58  206
  4  ω    -44.00  59.00   0.50   17.50    --   26.87 -80.00 -66.50  206
  5  ω    -43.00  59.00   0.50   17.50    --   26.87 -80.00 107.95  204
  6  ω     -4.00  22.00   0.50   17.50    --   26.87  79.00-159.10   52
  7  ω    -44.00  59.00   0.50   17.50    --   26.87 -80.00   0.58  206
  8  ω      1.00  99.00   0.50   17.50    --   26.87  38.00 -30.00  196
  9  ω     62.00  95.00   0.50   17.50    --   26.87  57.00  60.00   66
 10  ω      6.00  57.00   0.50   17.50    --   26.87  57.00-180.00  102
 11  ω      1.00  42.00   0.50   17.50    --   26.87  77.00 -90.00   82
 12  ω     27.00  53.00   0.50   17.50    --   26.87  57.00 120.00   52
 13  ω     -2.00  80.00   0.50   17.50    --   26.87  77.00   0.00  164
 14  ω     27.00  96.00   0.50   17.50    --   26.87  77.00-180.00  138
 15  ω     -3.00  37.00   0.50   17.50    --   26.87  77.00  90.00   80
 16  ω    -38.00   5.00   0.50   17.50    --   26.87 -77.00-180.00   86
 17  ω     30.00  57.00   0.50   17.50    --   26.87 -77.00-180.00   54
 18  ω      2.00  30.00   0.50   17.50    --   26.87  38.00-180.00   56
 19  ω     34.00  60.00   0.50   17.50    --   26.87  38.00-180.00   52
 20  ω    -43.00  -1.00   0.50   17.50    --   28.00 -79.00  71.38   84
 21  ω     27.00  60.00   0.50   17.50    --   28.00 -80.00  31.29   66
 22  ω     24.00  59.00   0.50   17.50    --   28.00 -79.00  71.38   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335099000
_diffrn_orient_matrix_UB_12      0.0361057000
_diffrn_orient_matrix_UB_13      -0.0025775000
_diffrn_orient_matrix_UB_21      0.0093176000
_diffrn_orient_matrix_UB_22      -0.0083944000
_diffrn_orient_matrix_UB_23      -0.0351102000
_diffrn_orient_matrix_UB_31      -0.0449742000
_diffrn_orient_matrix_UB_32      0.0255520000
_diffrn_orient_matrix_UB_33      -0.0087328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13294
_reflns_number_total             15685
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SIR2011 (Giacovazzo et al., 2011)'
_refine_diff_density_max         2.317
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         15685
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+45.9445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F11 \\sim B1-F12 \\sim B1-F13 \\sim B1-F14 \\sim B2-F21 \\sim B2-F22A \\sim
B2-F23A \\sim B2-F24A \\sim B2-
 F22B \\sim B2-F23B \\sim B2-F24B
 with sigma of 0.02
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F12-F13 \\sim F12-F14 \\sim F13-F14
\\sim F21-F22A \\sim F21-
 F23A \\sim F21-F24A \\sim F22A-F23A \\sim F22A-F24A \\sim F23A-F24A \\sim
F21-F22B \\sim F21-F23B ~
 F21-F24B \\sim F22B-F23B \\sim F22B-F24B \\sim F23B-F24B
 with sigma of 0.02
 C91-Cl1 \\sim C91-Cl2 \\sim C92-Cl3 \\sim C92-Cl4
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl3-Cl4
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 B2, B1, F21, F22A, F23A, F24A, F22B, F23B, F24B, F11, F12, F13, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C32(H32), C33(H33), C36(H36), C37(H37), C82(H82), C83(H83), C86(H86), C87(H87)
5.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C38(H38A,H38B), C39(H39A,H39B), C84(H84A,
 H84B), C85(H85A,H85B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B),
 C92(H92A,H92B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C51(H51),
  C54(H54), C56(H56), C63(H63), C65(H65), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.72258(2) 0.72536(2) 0.74738(2) 0.01607(7) Uani 1 1 d . . . . .
P1 P 0.77407(14) 0.73499(11) 0.63726(9) 0.0146(4) Uani 1 1 d . . . . .
N1 N 0.9131(5) 0.7438(4) 0.6439(3) 0.0156(12) Uani 1 1 d . . . . .
N2 N 0.8872(5) 0.7352(4) 0.7618(3) 0.0164(12) Uani 1 1 d . . . . .
C1 C 0.9501(6) 0.7434(4) 0.7090(4) 0.0181(15) Uani 1 1 d . . . . .
H1 H 1.0249 0.7494 0.7160 0.022 Uiso 1 1 calc R . . . .
C2 C 0.9869(5) 0.7629(4) 0.5881(4) 0.0152(14) Uani 1 1 d . . . . .
C3 C 1.0343(6) 0.6979(5) 0.5510(4) 0.0198(15) Uani 1 1 d . . . . .
C4 C 1.0998(6) 0.7192(5) 0.4955(4) 0.0223(16) Uani 1 1 d . . . . .
H4 H 1.1296 0.6749 0.4686 0.027 Uiso 1 1 calc R . . . .
C5 C 1.1232(6) 0.8021(5) 0.4778(4) 0.0225(16) Uani 1 1 d . . . . .
C6 C 1.0789(6) 0.8667(5) 0.5181(4) 0.0227(16) Uani 1 1 d . . . . .
H6 H 1.0953 0.9242 0.5073 0.027 Uiso 1 1 calc R . . . .
C7 C 1.0110(6) 0.8486(5) 0.5738(4) 0.0192(15) Uani 1 1 d . . . . .
C8 C 1.0176(7) 0.6047(5) 0.5675(5) 0.0305(19) Uani 1 1 d . . . . .
H8A H 1.0054 0.5972 0.6167 0.046 Uiso 1 1 calc GR . . . .
H8B H 1.0815 0.5724 0.5537 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.9553 0.5842 0.5426 0.046 Uiso 1 1 calc GR . . . .
C9 C 1.1945(6) 0.8239(6) 0.4175(4) 0.0304(19) Uani 1 1 d . . . . .
H9A H 1.2589 0.8525 0.4335 0.046 Uiso 1 1 calc GR . . . .
H9B H 1.1557 0.8615 0.3859 0.046 Uiso 1 1 calc GR . . . .
H9C H 1.2152 0.7717 0.3939 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.9690(6) 0.9220(5) 0.6153(4) 0.0236(16) Uani 1 1 d . . . . .
H10A H 0.9094 0.9494 0.5912 0.035 Uiso 1 1 calc GR . . . .
H10B H 1.0265 0.9632 0.6217 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.9440 0.9010 0.6601 0.035 Uiso 1 1 calc GR . . . .
C11 C 0.9384(6) 0.7305(5) 0.8280(4) 0.0204(15) Uani 1 1 d . . . . .
C12 C 0.9651(6) 0.6487(5) 0.8543(4) 0.0239(17) Uani 1 1 d . . . . .
C13 C 1.0077(6) 0.6448(6) 0.9199(4) 0.0309(19) Uani 1 1 d . . . . .
H13 H 1.0269 0.5910 0.9388 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0228(7) 0.7158(6) 0.9578(4) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.9967(6) 0.7960(6) 0.9296(4) 0.033(2) Uani 1 1 d . . . . .
H15 H 1.0065 0.8454 0.9561 0.039 Uiso 1 1 calc R . . . .
C16 C 0.9568(6) 0.8041(6) 0.8634(4) 0.0281(18) Uani 1 1 d . . . . .
C17 C 0.9490(7) 0.5704(5) 0.8131(4) 0.0308(19) Uani 1 1 d . . . . .
H17A H 0.8745 0.5683 0.7979 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.9649 0.5201 0.8413 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.9971 0.5716 0.7731 0.046 Uiso 1 1 calc GR . . . .
C18 C 1.0638(8) 0.7096(8) 1.0310(5) 0.054(3) Uani 1 1 d . . . . .
H18A H 1.0497 0.6526 1.0496 0.081 Uiso 1 1 calc GR . . . .
H18B H 1.0269 0.7519 1.0592 0.081 Uiso 1 1 calc GR . . . .
H18C H 1.1411 0.7202 1.0312 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.9349(7) 0.8900(5) 0.8319(5) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.9914 0.9037 0.7985 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.9336 0.9329 0.8678 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.8654 0.8895 0.8090 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.7514(5) 0.6385(4) 0.5901(4) 0.0172(14) Uani 1 1 d . . . . .
C21 C 0.7077(6) 0.6362(5) 0.5247(4) 0.0181(15) Uani 1 1 d . . . . .
H21 H 0.6895 0.6873 0.5011 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6911(6) 0.5579(5) 0.4946(4) 0.0236(16) Uani 1 1 d . . . . .
H22 H 0.6619 0.5558 0.4500 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7165(6) 0.4834(5) 0.5287(4) 0.0253(17) Uani 1 1 d . . . . .
H23 H 0.7079 0.4306 0.5066 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7546(7) 0.4853(5) 0.5949(4) 0.0275(18) Uani 1 1 d . . . . .
H24 H 0.7685 0.4339 0.6192 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7722(6) 0.5626(5) 0.6255(4) 0.0237(16) Uani 1 1 d . . . . .
H25 H 0.7986 0.5641 0.6708 0.028 Uiso 1 1 calc R . . . .
C26 C 0.7372(5) 0.8274(4) 0.5857(3) 0.0144(14) Uani 1 1 d . . . . .
C27 C 0.7728(5) 0.8388(4) 0.5178(4) 0.0174(14) Uani 1 1 d . . . . .
H27 H 0.8117 0.7950 0.4956 0.021 Uiso 1 1 calc R . . . .
C28 C 0.7511(6) 0.9144(5) 0.4836(4) 0.0183(15) Uani 1 1 d . . . . .
H28 H 0.7746 0.9224 0.4376 0.022 Uiso 1 1 calc R . . . .
C29 C 0.6948(7) 0.9784(5) 0.5168(4) 0.0274(18) Uani 1 1 d . . . . .
H29 H 0.6795 1.0301 0.4932 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6606(7) 0.9675(5) 0.5838(4) 0.0284(18) Uani 1 1 d . . . . .
H30 H 0.6222 1.0116 0.6062 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6827(6) 0.8922(5) 0.6181(4) 0.0217(16) Uani 1 1 d . . . . .
H31 H 0.6603 0.8850 0.6644 0.026 Uiso 1 1 calc R . . . .
C32 C 0.5537(6) 0.7510(6) 0.7348(4) 0.0273(18) Uani 1 1 d . . . . .
H32 H 0.5361 0.7799 0.6905 0.033 Uiso 1 1 calc R . . . .
C33 C 0.5736(6) 0.6634(5) 0.7288(4) 0.0259(17) Uani 1 1 d . . . . .
H33 H 0.5666 0.6421 0.6811 0.031 Uiso 1 1 calc R . . . .
C34 C 0.5507(7) 0.5970(6) 0.7837(4) 0.036(2) Uani 1 1 d . . . . .
H34A H 0.5891 0.5439 0.7719 0.044 Uiso 1 1 calc R . . . .
H34B H 0.4730 0.5848 0.7844 0.044 Uiso 1 1 calc R . . . .
C35 C 0.5845(7) 0.6243(5) 0.8551(4) 0.0304(19) Uani 1 1 d . . . . .
H35A H 0.5246 0.6557 0.8770 0.037 Uiso 1 1 calc R . . . .
H35B H 0.5995 0.5732 0.8835 0.037 Uiso 1 1 calc R . . . .
C36 C 0.6818(6) 0.6793(5) 0.8530(4) 0.0238(17) Uani 1 1 d . . . . .
H36 H 0.7443 0.6539 0.8777 0.029 Uiso 1 1 calc R . . . .
C37 C 0.6825(6) 0.7673(5) 0.8513(3) 0.0200(15) Uani 1 1 d . . . . .
H37 H 0.7437 0.7930 0.8761 0.024 Uiso 1 1 calc R . . . .
C38 C 0.5839(6) 0.8236(5) 0.8469(4) 0.0253(17) Uani 1 1 d . . . . .
H38A H 0.6060 0.8815 0.8330 0.030 Uiso 1 1 calc R . . . .
H38B H 0.5502 0.8271 0.8929 0.030 Uiso 1 1 calc R . . . .
C39 C 0.5010(6) 0.7919(6) 0.7965(4) 0.0291(18) Uani 1 1 d . . . . .
H39A H 0.4539 0.7500 0.8198 0.035 Uiso 1 1 calc R . . . .
H39B H 0.4557 0.8401 0.7810 0.035 Uiso 1 1 calc R . . . .
Ir51 Ir 0.23517(2) 0.27444(2) 0.75143(2) 0.01611(7) Uani 1 1 d . . . . .
P51 P 0.28254(14) 0.26715(12) 0.86147(9) 0.0152(4) Uani 1 1 d . . . . .
N51 N 0.4213(5) 0.2512(4) 0.8553(3) 0.0164(12) Uani 1 1 d . . . . .
N52 N 0.3981(4) 0.2512(4) 0.7367(3) 0.0166(12) Uani 1 1 d . . . . .
C51 C 0.4601(6) 0.2451(5) 0.7897(4) 0.0177(15) Uani 1 1 d . . . . .
H51 H 0.5347 0.2360 0.7827 0.021 Uiso 1 1 calc R . . . .
C52 C 0.4929(5) 0.2291(5) 0.9110(3) 0.0168(14) Uani 1 1 d . . . . .
C53 C 0.5391(6) 0.2941(5) 0.9488(4) 0.0217(16) Uani 1 1 d . . . . .
C54 C 0.6053(6) 0.2690(5) 1.0024(4) 0.0206(15) Uani 1 1 d . . . . .
H54 H 0.6364 0.3120 1.0293 0.025 Uiso 1 1 calc R . . . .
C55 C 0.6287(6) 0.1847(5) 1.0191(4) 0.0212(16) Uani 1 1 d . . . . .
C56 C 0.5832(6) 0.1226(5) 0.9782(4) 0.0214(16) Uani 1 1 d . . . . .
H56 H 0.5987 0.0646 0.9879 0.026 Uiso 1 1 calc R . . . .
C57 C 0.5160(6) 0.1424(5) 0.9239(4) 0.0189(15) Uani 1 1 d . . . . .
C58 C 0.4711(6) 0.0725(5) 0.8819(4) 0.0257(17) Uani 1 1 d . . . . .
H58A H 0.3929 0.0782 0.8802 0.039 Uiso 1 1 calc GR . . . .
H58B H 0.4900 0.0175 0.9026 0.039 Uiso 1 1 calc GR . . . .
H58C H 0.5009 0.0760 0.8354 0.039 Uiso 1 1 calc GR . . . .
C59 C 0.5233(7) 0.3872(5) 0.9336(4) 0.0272(18) Uani 1 1 d . . . . .
H59A H 0.5084 0.3954 0.8849 0.041 Uiso 1 1 calc GR . . . .
H59B H 0.5885 0.4181 0.9453 0.041 Uiso 1 1 calc GR . . . .
H59C H 0.4629 0.4088 0.9608 0.041 Uiso 1 1 calc GR . . . .
C60 C 0.7021(6) 0.1621(6) 1.0766(4) 0.0293(18) Uani 1 1 d . . . . .
H60A H 0.7738 0.1496 1.0583 0.044 Uiso 1 1 calc GR . . . .
H60B H 0.6746 0.1121 1.1012 0.044 Uiso 1 1 calc GR . . . .
H60C H 0.7060 0.2098 1.1081 0.044 Uiso 1 1 calc GR . . . .
C61 C 0.4502(6) 0.2449(5) 0.6696(4) 0.0213(16) Uani 1 1 d . . . . .
C62 C 0.4836(6) 0.3196(5) 0.6376(4) 0.0245(17) Uani 1 1 d . . . . .
C63 C 0.5233(6) 0.3127(6) 0.5697(4) 0.0283(19) Uani 1 1 d . . . . .
H63 H 0.5489 0.3620 0.5466 0.034 Uiso 1 1 calc R . . . .
C64 C 0.5257(6) 0.2362(6) 0.5366(4) 0.0303(19) Uani 1 1 d . . . . .
C65 C 0.4951(6) 0.1640(6) 0.5711(4) 0.0261(18) Uani 1 1 d . . . . .
H65 H 0.5008 0.1108 0.5489 0.031 Uiso 1 1 calc R . . . .
C66 C 0.4553(6) 0.1666(5) 0.6387(4) 0.0242(17) Uani 1 1 d . . . . .
C67 C 0.4818(7) 0.4028(5) 0.6732(4) 0.0311(19) Uani 1 1 d . . . . .
H67A H 0.4084 0.4158 0.6883 0.047 Uiso 1 1 calc GR . . . .
H67B H 0.5068 0.4475 0.6417 0.047 Uiso 1 1 calc GR . . . .
H67C H 0.5289 0.3998 0.7129 0.047 Uiso 1 1 calc GR . . . .
C68 C 0.5661(7) 0.2316(7) 0.4625(4) 0.039(2) Uani 1 1 d . . . . .
H68A H 0.5355 0.2788 0.4359 0.059 Uiso 1 1 calc GR . . . .
H68B H 0.5442 0.1777 0.4427 0.059 Uiso 1 1 calc GR . . . .
H68C H 0.6445 0.2354 0.4616 0.059 Uiso 1 1 calc GR . . . .
C69 C 0.4240(6) 0.0858(5) 0.6751(4) 0.0265(17) Uani 1 1 d . . . . .
H69A H 0.4818 0.0677 0.7056 0.040 Uiso 1 1 calc GR . . . .
H69B H 0.4113 0.0415 0.6415 0.040 Uiso 1 1 calc GR . . . .
H69C H 0.3584 0.0955 0.7019 0.040 Uiso 1 1 calc GR . . . .
C70 C 0.2387(5) 0.1776(4) 0.9132(4) 0.0169(14) Uani 1 1 d . . . . .
C71 C 0.2692(6) 0.1639(5) 0.9810(4) 0.0194(15) Uani 1 1 d . . . . .
H71 H 0.3109 0.2050 1.0036 0.023 Uiso 1 1 calc R . . . .
C72 C 0.2389(7) 0.0904(5) 1.0152(4) 0.0270(18) Uani 1 1 d . . . . .
H72 H 0.2594 0.0814 1.0613 0.032 Uiso 1 1 calc R . . . .
C73 C 0.1785(7) 0.0298(5) 0.9824(4) 0.0277(18) Uani 1 1 d . . . . .
H73 H 0.1568 -0.0200 1.0066 0.033 Uiso 1 1 calc R . . . .
C74 C 0.1498(6) 0.0414(5) 0.9153(4) 0.0282(18) Uani 1 1 d . . . . .
H74 H 0.1097 -0.0008 0.8928 0.034 Uiso 1 1 calc R . . . .
C75 C 0.1795(6) 0.1149(5) 0.8803(4) 0.0227(16) Uani 1 1 d . . . . .
H75 H 0.1597 0.1227 0.8338 0.027 Uiso 1 1 calc R . . . .
C76 C 0.2638(6) 0.3642(5) 0.9092(3) 0.0187(15) Uani 1 1 d . . . . .
C77 C 0.2236(6) 0.3696(5) 0.9757(4) 0.0199(15) Uani 1 1 d . . . . .
H77 H 0.2039 0.3195 1.0000 0.024 Uiso 1 1 calc R . . . .
C78 C 0.2122(6) 0.4480(5) 1.0065(4) 0.0235(16) Uani 1 1 d . . . . .
H78 H 0.1852 0.4514 1.0520 0.028 Uiso 1 1 calc R . . . .
C79 C 0.2402(6) 0.5218(5) 0.9708(4) 0.0263(17) Uani 1 1 d . . . . .
H79 H 0.2335 0.5753 0.9923 0.032 Uiso 1 1 calc R . . . .
C80 C 0.2779(6) 0.5174(5) 0.9041(4) 0.0242(17) Uani 1 1 d . . . . .
H80 H 0.2964 0.5678 0.8797 0.029 Uiso 1 1 calc R . . . .
C81 C 0.2888(6) 0.4390(5) 0.8729(4) 0.0239(16) Uani 1 1 d . . . . .
H81 H 0.3132 0.4360 0.8268 0.029 Uiso 1 1 calc R . . . .
C82 C 0.0639(6) 0.2640(5) 0.7669(4) 0.0241(17) Uani 1 1 d . . . . .
H82 H 0.0431 0.2416 0.8132 0.029 Uiso 1 1 calc R . . . .
C83 C 0.0942(6) 0.3501(5) 0.7664(4) 0.0259(17) Uani 1 1 d . . . . .
H83 H 0.0897 0.3771 0.8123 0.031 Uiso 1 1 calc R . . . .
C84 C 0.0782(7) 0.4111(5) 0.7077(4) 0.0319(19) Uani 1 1 d . . . . .
H84A H 0.1220 0.4623 0.7153 0.038 Uiso 1 1 calc R . . . .
H84B H 0.0021 0.4292 0.7068 0.038 Uiso 1 1 calc R . . . .
C85 C 0.1085(7) 0.3739(5) 0.6382(4) 0.0296(18) Uani 1 1 d . . . . .
H85A H 0.0456 0.3447 0.6193 0.036 Uiso 1 1 calc R . . . .
H85B H 0.1283 0.4206 0.6062 0.036 Uiso 1 1 calc R . . . .
C86 C 0.2008(6) 0.3119(5) 0.6433(4) 0.0228(16) Uani 1 1 d . . . . .
H86 H 0.2658 0.3296 0.6165 0.027 Uiso 1 1 calc R . . . .
C87 C 0.1903(6) 0.2253(5) 0.6504(4) 0.0221(16) Uani 1 1 d . . . . .
H87 H 0.2484 0.1921 0.6273 0.026 Uiso 1 1 calc R . . . .
C88 C 0.0857(6) 0.1781(5) 0.6582(4) 0.0254(17) Uani 1 1 d . . . . .
H88A H 0.1008 0.1194 0.6743 0.030 Uiso 1 1 calc R . . . .
H88B H 0.0511 0.1748 0.6130 0.030 Uiso 1 1 calc R . . . .
C89 C 0.0076(6) 0.2213(5) 0.7092(4) 0.0267(17) Uani 1 1 d . . . . .
H89A H -0.0361 0.2640 0.6842 0.032 Uiso 1 1 calc R . . . .
H89B H -0.0418 0.1780 0.7285 0.032 Uiso 1 1 calc R . . . .
F21 F 0.6684(4) 0.3373(3) 0.7990(3) 0.0528(15) Uani 1 1 d D U . . .
F22A F 0.7471(8) 0.4426(6) 0.8581(5) 0.075(3) Uani 0.699(11) 1 d D U P A 1
F23A F 0.7693(10) 0.4353(7) 0.7446(4) 0.087(4) Uani 0.699(11) 1 d D U P A 1
F24A F 0.8468(6) 0.3419(6) 0.8153(6) 0.069(3) Uani 0.699(11) 1 d D U P A 1
F22B F 0.8047(14) 0.3924(13) 0.8598(7) 0.059(5) Uani 0.301(11) 1 d D U P A 2
F23B F 0.7215(14) 0.4691(7) 0.7798(11) 0.061(5) Uani 0.301(11) 1 d D U P A 2
F24B F 0.8262(13) 0.3620(14) 0.7497(10) 0.089(7) Uani 0.301(11) 1 d D U P A 2
B2 B 0.7559(7) 0.3883(5) 0.8012(4) 0.042(2) Uani 1 1 d D U . . .
F11 F 0.1588(4) -0.1426(3) 0.7144(3) 0.0550(16) Uani 1 1 d D U . . .
F12 F 0.2626(8) -0.0476(5) 0.7658(4) 0.114(3) Uani 1 1 d D U . . .
F13 F 0.2067(5) -0.0219(4) 0.6594(4) 0.081(2) Uani 1 1 d D U . . .
F14 F 0.3297(5) -0.1198(4) 0.6794(5) 0.093(2) Uani 1 1 d D U . . .
B1 B 0.2353(7) -0.0830(5) 0.7058(5) 0.042(2) Uani 1 1 d D U . . .
Cl1 Cl 0.8776(3) 0.10674(19) 0.86271(16) 0.0644(8) Uani 1 1 d D . . . .
Cl2 Cl 0.7121(3) 0.0969(4) 0.7616(2) 0.1223(19) Uani 1 1 d D . . . .
C91 C 0.7700(7) 0.1593(7) 0.8246(5) 0.056(3) Uani 1 1 d D . . . .
H91A H 0.7951 0.2133 0.8038 0.067 Uiso 1 1 calc R . . . .
H91B H 0.7155 0.1730 0.8599 0.067 Uiso 1 1 calc R . . . .
Cl3 Cl 0.2150(2) -0.33378(17) 0.76733(12) 0.0471(6) Uani 1 1 d D . . . .
Cl4 Cl 0.3085(3) -0.40683(17) 0.64534(15) 0.0613(8) Uani 1 1 d D . . . .
C92 C 0.2750(8) -0.3125(5) 0.6867(4) 0.038(2) Uani 1 1 d D . . . .
H92A H 0.2248 -0.2790 0.6581 0.046 Uiso 1 1 calc R . . . .
H92B H 0.3405 -0.2783 0.6929 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.2447(18) . ?
Ir1 N2 2.083(6) . ?
Ir1 C32 2.158(7) . ?
Ir1 C33 2.142(7) . ?
Ir1 C36 2.236(7) . ?
Ir1 C37 2.198(7) . ?
P1 N1 1.748(6) . ?
P1 C20 1.814(7) . ?
P1 C26 1.820(7) . ?
N1 C1 1.358(9) . ?
N1 C2 1.450(8) . ?
N2 C1 1.297(9) . ?
N2 C11 1.451(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(10) . ?
C2 C7 1.410(10) . ?
C3 C4 1.393(10) . ?
C3 C8 1.514(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(11) . ?
C5 C6 1.402(11) . ?
C5 C9 1.508(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(10) . ?
C7 C10 1.510(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.420(11) . ?
C11 C16 1.381(11) . ?
C12 C13 1.394(11) . ?
C12 C17 1.499(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(13) . ?
C14 C15 1.409(13) . ?
C14 C18 1.527(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(11) . ?
C16 C19 1.505(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(10) . ?
C20 C25 1.398(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(10) . ?
C26 C31 1.380(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(11) . ?
C31 H31 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.407(12) . ?
C32 C39 1.516(11) . ?
C33 H33 1.0000 . ?
C33 C34 1.516(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.497(11) . ?
C36 H36 1.0000 . ?
C36 C37 1.385(11) . ?
C37 H37 1.0000 . ?
C37 C38 1.514(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.528(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Ir51 P51 2.2389(17) . ?
Ir51 N52 2.082(6) . ?
Ir51 C82 2.162(7) . ?
Ir51 C83 2.138(7) . ?
Ir51 C86 2.233(7) . ?
Ir51 C87 2.210(7) . ?
P51 N51 1.751(6) . ?
P51 C70 1.809(7) . ?
P51 C76 1.814(7) . ?
N51 C51 1.370(9) . ?
N51 C52 1.453(9) . ?
N52 C51 1.301(9) . ?
N52 C61 1.463(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(10) . ?
C52 C57 1.415(10) . ?
C53 C54 1.393(10) . ?
C53 C59 1.505(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(11) . ?
C55 C56 1.399(10) . ?
C55 C60 1.496(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(10) . ?
C57 C58 1.499(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.389(11) . ?
C61 C66 1.382(11) . ?
C62 C63 1.417(11) . ?
C62 C67 1.493(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(12) . ?
C64 C65 1.370(12) . ?
C64 C68 1.531(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.408(10) . ?
C66 C69 1.503(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.397(10) . ?
C70 C75 1.405(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.374(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(10) . ?
C76 C81 1.404(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.390(11) . ?
C81 H81 0.9500 . ?
C82 H82 1.0000 . ?
C82 C83 1.411(11) . ?
C82 C89 1.504(11) . ?
C83 H83 1.0000 . ?
C83 C84 1.502(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.530(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.508(11) . ?
C86 H86 1.0000 . ?
C86 C87 1.376(11) . ?
C87 H87 1.0000 . ?
C87 C88 1.512(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.548(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
F21 B2 1.361(9) . ?
F22A B2 1.416(10) . ?
F23A B2 1.333(9) . ?
F24A B2 1.373(9) . ?
F22B B2 1.307(11) . ?
F23B B2 1.402(11) . ?
F24B B2 1.394(11) . ?
F11 B1 1.350(9) . ?
F12 B1 1.354(10) . ?
F13 B1 1.363(9) . ?
F14 B1 1.406(10) . ?
Cl1 C91 1.741(9) . ?
Cl2 C91 1.751(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
Cl3 C92 1.768(8) . ?
Cl4 C92 1.748(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 P1 81.49(16) . . ?
N2 Ir1 C32 164.9(3) . . ?
N2 Ir1 C33 156.9(3) . . ?
N2 Ir1 C36 96.7(3) . . ?
N2 Ir1 C37 93.7(2) . . ?
C32 Ir1 P1 98.7(2) . . ?
C32 Ir1 C36 87.0(3) . . ?
C32 Ir1 C37 80.6(3) . . ?
C33 Ir1 P1 96.0(2) . . ?
C33 Ir1 C32 38.2(3) . . ?
C33 Ir1 C36 79.7(3) . . ?
C33 Ir1 C37 96.4(3) . . ?
C36 Ir1 P1 164.7(2) . . ?
C37 Ir1 P1 158.4(2) . . ?
C37 Ir1 C36 36.4(3) . . ?
N1 P1 Ir1 102.0(2) . . ?
N1 P1 C20 105.8(3) . . ?
N1 P1 C26 103.2(3) . . ?
C20 P1 Ir1 113.3(2) . . ?
C20 P1 C26 110.2(3) . . ?
C26 P1 Ir1 120.4(2) . . ?
C1 N1 P1 114.7(5) . . ?
C1 N1 C2 119.0(6) . . ?
C2 N1 P1 125.7(5) . . ?
C1 N2 Ir1 119.3(5) . . ?
C1 N2 C11 116.5(6) . . ?
C11 N2 Ir1 124.1(5) . . ?
N1 C1 H1 118.8 . . ?
N2 C1 N1 122.4(7) . . ?
N2 C1 H1 118.8 . . ?
C3 C2 N1 120.5(6) . . ?
C3 C2 C7 121.2(6) . . ?
C7 C2 N1 118.3(6) . . ?
C2 C3 C4 118.5(7) . . ?
C2 C3 C8 123.4(7) . . ?
C4 C3 C8 118.1(7) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(7) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 118.0(7) . . ?
C4 C5 C9 121.7(7) . . ?
C6 C5 C9 120.3(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(7) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C10 124.0(7) . . ?
C6 C7 C2 118.0(7) . . ?
C6 C7 C10 118.0(7) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 117.7(6) . . ?
C16 C11 N2 119.6(7) . . ?
C16 C11 C12 122.8(7) . . ?
C11 C12 C17 121.4(7) . . ?
C13 C12 C11 117.0(8) . . ?
C13 C12 C17 121.7(8) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(8) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 119.4(8) . . ?
C13 C14 C18 121.1(9) . . ?
C15 C14 C18 119.5(9) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(8) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.6(8) . . ?
C11 C16 C19 121.3(7) . . ?
C15 C16 C19 121.1(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 124.4(6) . . ?
C21 C20 C25 119.7(7) . . ?
C25 C20 P1 115.7(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P1 122.5(5) . . ?
C31 C26 P1 117.3(5) . . ?
C31 C26 C27 119.8(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(7) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.5(7) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
Ir1 C32 H32 113.6 . . ?
C33 C32 Ir1 70.3(4) . . ?
C33 C32 H32 113.6 . . ?
C33 C32 C39 124.4(7) . . ?
C39 C32 Ir1 113.8(5) . . ?
C39 C32 H32 113.6 . . ?
Ir1 C33 H33 113.8 . . ?
C32 C33 Ir1 71.5(4) . . ?
C32 C33 H33 113.8 . . ?
C32 C33 C34 125.3(7) . . ?
C34 C33 Ir1 110.7(5) . . ?
C34 C33 H33 113.8 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.2(7) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.2(6) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
Ir1 C36 H36 113.3 . . ?
C35 C36 Ir1 112.7(5) . . ?
C35 C36 H36 113.3 . . ?
C37 C36 Ir1 70.3(4) . . ?
C37 C36 C35 126.2(7) . . ?
C37 C36 H36 113.3 . . ?
Ir1 C37 H37 114.2 . . ?
C36 C37 Ir1 73.3(4) . . ?
C36 C37 H37 114.2 . . ?
C36 C37 C38 125.1(7) . . ?
C38 C37 Ir1 107.8(5) . . ?
C38 C37 H37 114.2 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C37 C38 C39 113.3(6) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C32 C39 C38 111.6(6) . . ?
C32 C39 H39A 109.3 . . ?
C32 C39 H39B 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N52 Ir51 P51 81.94(16) . . ?
N52 Ir51 C82 165.5(3) . . ?
N52 Ir51 C83 156.2(3) . . ?
N52 Ir51 C86 96.2(3) . . ?
N52 Ir51 C87 94.0(3) . . ?
C82 Ir51 P51 97.6(2) . . ?
C82 Ir51 C86 87.4(3) . . ?
C82 Ir51 C87 80.6(3) . . ?
C83 Ir51 P51 96.5(2) . . ?
C83 Ir51 C82 38.3(3) . . ?
C83 Ir51 C86 80.0(3) . . ?
C83 Ir51 C87 96.2(3) . . ?
C86 Ir51 P51 167.0(2) . . ?
C87 Ir51 P51 156.6(2) . . ?
C87 Ir51 C86 36.1(3) . . ?
N51 P51 Ir51 102.1(2) . . ?
N51 P51 C70 103.0(3) . . ?
N51 P51 C76 105.9(3) . . ?
C70 P51 Ir51 119.0(2) . . ?
C70 P51 C76 109.4(3) . . ?
C76 P51 Ir51 115.4(2) . . ?
C51 N51 P51 114.5(5) . . ?
C51 N51 C52 118.0(6) . . ?
C52 N51 P51 126.4(5) . . ?
C51 N52 Ir51 119.1(5) . . ?
C51 N52 C61 116.7(6) . . ?
C61 N52 Ir51 124.2(4) . . ?
N51 C51 H51 118.9 . . ?
N52 C51 N51 122.3(6) . . ?
N52 C51 H51 118.9 . . ?
C53 C52 N51 119.2(6) . . ?
C53 C52 C57 122.1(7) . . ?
C57 C52 N51 118.6(6) . . ?
C52 C53 C59 124.0(7) . . ?
C54 C53 C52 116.6(7) . . ?
C54 C53 C59 119.4(7) . . ?
C53 C54 H54 118.0 . . ?
C53 C54 C55 124.0(7) . . ?
C55 C54 H54 118.0 . . ?
C54 C55 C56 116.9(7) . . ?
C54 C55 C60 121.3(7) . . ?
C56 C55 C60 121.8(7) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.6(7) . . ?
C57 C56 H56 118.7 . . ?
C52 C57 C58 122.7(6) . . ?
C56 C57 C52 117.7(7) . . ?
C56 C57 C58 119.6(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N52 118.0(7) . . ?
C66 C61 N52 118.6(7) . . ?
C66 C61 C62 123.2(7) . . ?
C61 C62 C63 116.7(7) . . ?
C61 C62 C67 122.1(7) . . ?
C63 C62 C67 121.1(7) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.5(8) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C68 120.1(8) . . ?
C65 C64 C63 119.5(8) . . ?
C65 C64 C68 120.4(8) . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.6(8) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C65 117.4(8) . . ?
C61 C66 C69 122.6(7) . . ?
C65 C66 C69 119.9(7) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 P51 123.8(5) . . ?
C71 C70 C75 118.9(7) . . ?
C75 C70 P51 117.0(5) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(7) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.4(7) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(7) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(7) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 119.9 . . ?
C74 C75 C70 120.3(7) . . ?
C74 C75 H75 119.9 . . ?
C77 C76 P51 125.8(6) . . ?
C77 C76 C81 119.2(7) . . ?
C81 C76 P51 114.9(5) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.3(7) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.1(7) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(7) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.9(7) . . ?
C81 C80 H80 120.1 . . ?
C76 C81 H81 119.9 . . ?
C80 C81 C76 120.3(7) . . ?
C80 C81 H81 119.9 . . ?
Ir51 C82 H82 113.7 . . ?
C83 C82 Ir51 69.9(4) . . ?
C83 C82 H82 113.7 . . ?
C83 C82 C89 124.5(7) . . ?
C89 C82 Ir51 113.7(5) . . ?
C89 C82 H82 113.7 . . ?
Ir51 C83 H83 113.8 . . ?
C82 C83 Ir51 71.8(4) . . ?
C82 C83 H83 113.8 . . ?
C82 C83 C84 125.0(7) . . ?
C84 C83 Ir51 111.0(5) . . ?
C84 C83 H83 113.8 . . ?
C83 C84 H84A 108.9 . . ?
C83 C84 H84B 108.9 . . ?
C83 C84 C85 113.4(7) . . ?
H84A C84 H84B 107.7 . . ?
C85 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
C84 C85 H85A 109.2 . . ?
C84 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C86 C85 C84 112.1(6) . . ?
C86 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
Ir51 C86 H86 113.8 . . ?
C85 C86 Ir51 112.1(5) . . ?
C85 C86 H86 113.8 . . ?
C87 C86 Ir51 71.0(4) . . ?
C87 C86 C85 124.7(7) . . ?
C87 C86 H86 113.8 . . ?
Ir51 C87 H87 114.0 . . ?
C86 C87 Ir51 72.9(4) . . ?
C86 C87 H87 114.0 . . ?
C86 C87 C88 125.7(7) . . ?
C88 C87 Ir51 108.4(5) . . ?
C88 C87 H87 114.0 . . ?
C87 C88 H88A 109.1 . . ?
C87 C88 H88B 109.1 . . ?
C87 C88 C89 112.5(6) . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
C82 C89 C88 113.0(6) . . ?
C82 C89 H89A 109.0 . . ?
C82 C89 H89B 109.0 . . ?
C88 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
F21 B2 F22A 109.6(7) . . ?
F21 B2 F24A 111.0(7) . . ?
F21 B2 F23B 106.3(8) . . ?
F21 B2 F24B 107.2(9) . . ?
F23A B2 F21 113.1(8) . . ?
F23A B2 F22A 109.0(8) . . ?
F23A B2 F24A 110.8(8) . . ?
F24A B2 F22A 102.8(8) . . ?
F22B B2 F21 116.6(9) . . ?
F22B B2 F23B 110.6(10) . . ?
F22B B2 F24B 111.0(10) . . ?
F24B B2 F23B 104.4(10) . . ?
F11 B1 F12 111.9(8) . . ?
F11 B1 F13 112.3(7) . . ?
F11 B1 F14 110.3(7) . . ?
F12 B1 F13 110.5(8) . . ?
F12 B1 F14 106.0(8) . . ?
F13 B1 F14 105.4(8) . . ?
Cl1 C91 Cl2 111.1(6) . . ?
Cl1 C91 H91A 109.4 . . ?
Cl1 C91 H91B 109.4 . . ?
Cl2 C91 H91A 109.4 . . ?
Cl2 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
Cl3 C92 H92A 109.5 . . ?
Cl3 C92 H92B 109.5 . . ?
Cl4 C92 Cl3 110.8(5) . . ?
Cl4 C92 H92A 109.5 . . ?
Cl4 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 N1 C1 -0.6(5) . . . . ?
Ir1 P1 N1 C2 -171.6(5) . . . . ?
Ir1 P1 C20 C21 135.7(6) . . . . ?
Ir1 P1 C20 C25 -39.1(6) . . . . ?
Ir1 P1 C26 C27 176.0(5) . . . . ?
Ir1 P1 C26 C31 3.8(7) . . . . ?
Ir1 N2 C1 N1 -1.6(9) . . . . ?
Ir1 N2 C11 C12 86.0(7) . . . . ?
Ir1 N2 C11 C16 -92.5(8) . . . . ?
Ir1 C32 C33 C34 102.7(8) . . . . ?
Ir1 C32 C39 C38 12.8(9) . . . . ?
Ir1 C33 C34 C35 38.0(9) . . . . ?
Ir1 C36 C37 C38 100.3(7) . . . . ?
Ir1 C37 C38 C39 39.5(8) . . . . ?
P1 N1 C1 N2 1.4(9) . . . . ?
P1 N1 C2 C3 -91.5(7) . . . . ?
P1 N1 C2 C7 90.2(7) . . . . ?
P1 C20 C21 C22 -178.0(6) . . . . ?
P1 C20 C25 C24 178.2(6) . . . . ?
P1 C26 C27 C28 -173.4(5) . . . . ?
P1 C26 C31 C30 174.1(6) . . . . ?
N1 P1 C20 C21 -113.4(6) . . . . ?
N1 P1 C20 C25 71.9(6) . . . . ?
N1 P1 C26 C27 63.3(6) . . . . ?
N1 P1 C26 C31 -108.9(6) . . . . ?
N1 C2 C3 C4 176.4(6) . . . . ?
N1 C2 C3 C8 -2.9(11) . . . . ?
N1 C2 C7 C6 -177.5(6) . . . . ?
N1 C2 C7 C10 3.1(10) . . . . ?
N2 C11 C12 C13 -175.9(7) . . . . ?
N2 C11 C12 C17 4.6(10) . . . . ?
N2 C11 C16 C15 174.0(7) . . . . ?
N2 C11 C16 C19 -6.1(11) . . . . ?
C1 N1 C2 C3 97.9(8) . . . . ?
C1 N1 C2 C7 -80.4(8) . . . . ?
C1 N2 C11 C12 -91.7(8) . . . . ?
C1 N2 C11 C16 89.9(8) . . . . ?
C2 N1 C1 N2 173.1(6) . . . . ?
C2 C3 C4 C5 3.1(11) . . . . ?
C3 C2 C7 C6 4.2(10) . . . . ?
C3 C2 C7 C10 -175.2(7) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C3 C4 C5 C9 179.9(7) . . . . ?
C4 C5 C6 C7 -1.3(11) . . . . ?
C5 C6 C7 C2 -0.9(11) . . . . ?
C5 C6 C7 C10 178.6(7) . . . . ?
C7 C2 C3 C4 -5.3(11) . . . . ?
C7 C2 C3 C8 175.3(7) . . . . ?
C8 C3 C4 C5 -177.5(7) . . . . ?
C9 C5 C6 C7 178.9(7) . . . . ?
C11 N2 C1 N1 176.2(6) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C12 C11 C16 C15 -4.4(12) . . . . ?
C12 C11 C16 C19 175.5(7) . . . . ?
C12 C13 C14 C15 -1.3(13) . . . . ?
C12 C13 C14 C18 176.6(8) . . . . ?
C13 C14 C15 C16 -0.6(12) . . . . ?
C14 C15 C16 C11 3.4(12) . . . . ?
C14 C15 C16 C19 -176.5(8) . . . . ?
C16 C11 C12 C13 2.6(11) . . . . ?
C16 C11 C12 C17 -177.0(7) . . . . ?
C17 C12 C13 C14 179.9(8) . . . . ?
C18 C14 C15 C16 -178.6(8) . . . . ?
C20 P1 N1 C1 -119.3(5) . . . . ?
C20 P1 N1 C2 69.7(6) . . . . ?
C20 P1 C26 C27 -49.3(7) . . . . ?
C20 P1 C26 C31 138.5(6) . . . . ?
C20 C21 C22 C23 0.5(11) . . . . ?
C21 C20 C25 C24 3.1(11) . . . . ?
C21 C22 C23 C24 2.9(12) . . . . ?
C22 C23 C24 C25 -3.3(12) . . . . ?
C23 C24 C25 C20 0.3(12) . . . . ?
C25 C20 C21 C22 -3.5(11) . . . . ?
C26 P1 N1 C1 124.9(5) . . . . ?
C26 P1 N1 C2 -46.1(6) . . . . ?
C26 P1 C20 C21 -2.4(7) . . . . ?
C26 P1 C20 C25 -177.2(5) . . . . ?
C26 C27 C28 C29 0.4(11) . . . . ?
C27 C26 C31 C30 1.7(11) . . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C29 C30 C31 -0.1(13) . . . . ?
C29 C30 C31 C26 -0.9(12) . . . . ?
C31 C26 C27 C28 -1.4(10) . . . . ?
C32 C33 C34 C35 -43.6(11) . . . . ?
C33 C32 C39 C38 94.5(9) . . . . ?
C33 C34 C35 C36 -33.0(11) . . . . ?
C34 C35 C36 Ir1 12.4(9) . . . . ?
C34 C35 C36 C37 94.0(9) . . . . ?
C35 C36 C37 Ir1 -104.3(7) . . . . ?
C35 C36 C37 C38 -4.0(12) . . . . ?
C36 C37 C38 C39 -42.2(10) . . . . ?
C37 C38 C39 C32 -35.2(10) . . . . ?
C39 C32 C33 Ir1 -105.9(7) . . . . ?
C39 C32 C33 C34 -3.2(12) . . . . ?
Ir51 P51 N51 C51 -2.0(5) . . . . ?
Ir51 P51 N51 C52 -170.1(5) . . . . ?
Ir51 P51 C70 C71 175.7(5) . . . . ?
Ir51 P51 C70 C75 2.3(6) . . . . ?
Ir51 P51 C76 C77 138.4(6) . . . . ?
Ir51 P51 C76 C81 -38.8(6) . . . . ?
Ir51 N52 C51 N51 1.8(9) . . . . ?
Ir51 N52 C61 C62 85.5(7) . . . . ?
Ir51 N52 C61 C66 -89.0(7) . . . . ?
Ir51 C82 C83 C84 103.3(8) . . . . ?
Ir51 C82 C89 C88 11.5(9) . . . . ?
Ir51 C83 C84 C85 37.7(9) . . . . ?
Ir51 C86 C87 C88 100.7(7) . . . . ?
Ir51 C87 C88 C89 37.6(7) . . . . ?
P51 N51 C51 N52 0.4(9) . . . . ?
P51 N51 C52 C53 -88.6(8) . . . . ?
P51 N51 C52 C57 93.1(7) . . . . ?
P51 C70 C71 C72 -175.0(6) . . . . ?
P51 C70 C75 C74 175.3(6) . . . . ?
P51 C76 C77 C78 -179.4(6) . . . . ?
P51 C76 C81 C80 -179.8(6) . . . . ?
N51 P51 C70 C71 63.8(7) . . . . ?
N51 P51 C70 C75 -109.6(6) . . . . ?
N51 P51 C76 C77 -109.5(7) . . . . ?
N51 P51 C76 C81 73.3(6) . . . . ?
N51 C52 C53 C54 178.7(6) . . . . ?
N51 C52 C53 C59 -2.9(11) . . . . ?
N51 C52 C57 C56 -178.9(6) . . . . ?
N51 C52 C57 C58 1.0(10) . . . . ?
N52 C61 C62 C63 -173.5(6) . . . . ?
N52 C61 C62 C67 8.6(11) . . . . ?
N52 C61 C66 C65 173.1(6) . . . . ?
N52 C61 C66 C69 -8.9(10) . . . . ?
C51 N51 C52 C53 103.6(8) . . . . ?
C51 N51 C52 C57 -74.6(8) . . . . ?
C51 N52 C61 C62 -91.5(8) . . . . ?
C51 N52 C61 C66 94.0(8) . . . . ?
C52 N51 C51 N52 169.6(7) . . . . ?
C52 C53 C54 C55 1.1(11) . . . . ?
C53 C52 C57 C56 2.9(10) . . . . ?
C53 C52 C57 C58 -177.2(7) . . . . ?
C53 C54 C55 C56 0.9(11) . . . . ?
C53 C54 C55 C60 178.9(7) . . . . ?
C54 C55 C56 C57 -1.0(11) . . . . ?
C55 C56 C57 C52 -0.8(11) . . . . ?
C55 C56 C57 C58 179.3(7) . . . . ?
C57 C52 C53 C54 -3.0(10) . . . . ?
C57 C52 C53 C59 175.3(7) . . . . ?
C59 C53 C54 C55 -177.3(7) . . . . ?
C60 C55 C56 C57 -179.1(7) . . . . ?
C61 N52 C51 N51 178.9(6) . . . . ?
C61 C62 C63 C64 1.8(11) . . . . ?
C62 C61 C66 C65 -1.0(11) . . . . ?
C62 C61 C66 C69 176.9(7) . . . . ?
C62 C63 C64 C65 -4.0(12) . . . . ?
C62 C63 C64 C68 178.3(7) . . . . ?
C63 C64 C65 C66 3.7(11) . . . . ?
C64 C65 C66 C61 -1.2(11) . . . . ?
C64 C65 C66 C69 -179.2(7) . . . . ?
C66 C61 C62 C63 0.7(11) . . . . ?
C66 C61 C62 C67 -177.2(7) . . . . ?
C67 C62 C63 C64 179.8(7) . . . . ?
C68 C64 C65 C66 -178.6(7) . . . . ?
C70 P51 N51 C51 121.9(5) . . . . ?
C70 P51 N51 C52 -46.2(6) . . . . ?
C70 P51 C76 C77 0.9(7) . . . . ?
C70 P51 C76 C81 -176.2(5) . . . . ?
C70 C71 C72 C73 0.3(12) . . . . ?
C71 C70 C75 C74 1.5(11) . . . . ?
C71 C72 C73 C74 1.1(12) . . . . ?
C72 C73 C74 C75 -1.3(12) . . . . ?
C73 C74 C75 C70 -0.1(12) . . . . ?
C75 C70 C71 C72 -1.7(11) . . . . ?
C76 P51 N51 C51 -123.2(5) . . . . ?
C76 P51 N51 C52 68.7(6) . . . . ?
C76 P51 C70 C71 -48.6(7) . . . . ?
C76 P51 C70 C75 138.0(6) . . . . ?
C76 C77 C78 C79 0.5(11) . . . . ?
C77 C76 C81 C80 2.8(11) . . . . ?
C77 C78 C79 C80 1.1(11) . . . . ?
C78 C79 C80 C81 -0.6(12) . . . . ?
C79 C80 C81 C76 -1.3(12) . . . . ?
C81 C76 C77 C78 -2.4(11) . . . . ?
C82 C83 C84 C85 -44.3(11) . . . . ?
C83 C82 C89 C88 92.7(9) . . . . ?
C83 C84 C85 C86 -33.3(10) . . . . ?
C84 C85 C86 Ir51 13.1(9) . . . . ?
C84 C85 C86 C87 94.7(9) . . . . ?
C85 C86 C87 Ir51 -104.3(7) . . . . ?
C85 C86 C87 C88 -3.5(11) . . . . ?
C86 C87 C88 C89 -44.2(10) . . . . ?
C87 C88 C89 C82 -33.2(9) . . . . ?
C89 C82 C83 Ir51 -105.5(7) . . . . ?
C89 C82 C83 C84 -2.2(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.709
_cell_oxdiff_length_a            12.47669(19)
_cell_oxdiff_length_b            15.7562(2)
_cell_oxdiff_length_c            19.5579(3)
_cell_oxdiff_angle_alpha         89.2424(12)
_cell_oxdiff_angle_beta          89.4178(12)
_cell_oxdiff_angle_gamma         89.6008(12)
_cell_oxdiff_volume              3844.17(10)
_cell_oxdiff_measurement_reflns_used 26573
_diffrn_measurement_specimen_support 'polyimid foil'



#==end==


data_ga_vv11
_audit_creation_date             
;
'Fri Feb 06 16:47:22 2015'
;
_audit_update_record             '06.02.2015 16:55:24 CET UTC+01:00  encif 1.29'

_audit_block_code                ga_vv11
_audit_block_refno               2342
_audit_block_usercomment         'VV111, block, red'


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;

# start Validation Reply Form
_vrf_PLAT112_ga_vv11
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem...          I Check 
RESPONSE: false alarm.
;
# end Validation Reply Form

_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C45 H57 Ir N2 P, 0.5(C7 H8), B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C49 H62 B Cl F4 Ir N2 P'
_chemical_properties_physical    air-sensitive
_chemical_formula_weight         1024.43
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            red
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C49 H62 B1 Cl1 F4 Ir1 N2 P1'
_chemical_oxdiff_usercomment     'VV111, block, red'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.95376(6)
_cell_length_b                   17.76136(11)
_cell_length_c                   24.90835(15)
_cell_angle_alpha                107.7617(5)
_cell_angle_beta                 95.9466(5)
_cell_angle_gamma                96.1981(5)
_cell_volume                     4540.08(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    135729
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.0210
_cell_measurement_theta_min      3.6200
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            658461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.888
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -80.0000   12.6110 202

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   59.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -80.0000   84.9032 206

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   57.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   57.0000  -60.0000 180

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   39.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00   85.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -43.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -77.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   82.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000   30.0000 170

#__ type_ start__ end____ width___ exp.time_
  9 omega   -2.00   82.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000 -150.0000 168

#__ type_ start__ end____ width___ exp.time_
 10 omega   -2.00   35.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega   58.00   94.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega  -43.00   60.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000  -97.4181 206

#__ type_ start__ end____ width___ exp.time_
 13 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -57.0000 -150.0000 180

#__ type_ start__ end____ width___ exp.time_
 14 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   57.0000    0.0000 180

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000 -150.0000 200

#__ type_ start__ end____ width___ exp.time_
 16 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -57.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
 17 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   57.0000   60.0000 180

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000  120.0000 200

#__ type_ start__ end____ width___ exp.time_
 19 omega   -5.00   24.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   80.0000  -66.7434 58

#__ type_ start__ end____ width___ exp.time_
 20 omega  -42.00   48.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -57.0000   90.0000 180

#__ type_ start__ end____ width___ exp.time_
 21 omega    1.00   99.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   38.0000  -90.0000 196

#__ type_ start__ end____ width___ exp.time_
 22 omega  -43.00   60.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000  126.9174 206

#__ type_ start__ end____ width___ exp.time_
 23 omega  -44.00   59.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -80.0000   38.7341 206

#__ type_ start__ end____ width___ exp.time_
 24 omega  -43.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -77.0000  -30.0000 200

#__ type_ start__ end____ width___ exp.time_
 25 omega    1.00   99.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   38.0000 -180.0000 196

#__ type_ start__ end____ width___ exp.time_
 26 omega  -43.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -77.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
 27 omega   -3.00   97.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   77.0000    0.0000 200

#__ type_ start__ end____ width___ exp.time_
 28 omega    6.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   57.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
 29 omega  -43.00   57.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -77.0000 -150.0000 200

#__ type_ start__ end____ width___ exp.time_
 30 omega  -44.00   59.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881  -80.0000   12.6110 206

#__ type_ start__ end____ width___ exp.time_
 31 omega  -46.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881    0.0000    0.0000 292

#__ type_ start__ end____ width___ exp.time_
 32 omega  -43.00   60.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000  -97.4181 206

#__ type_ start__ end____ width___ exp.time_
 33 omega  -46.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881    0.0000  240.0000 292

#__ type_ start__ end____ width___ exp.time_
 34 omega  -45.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881    9.0000   89.0000 290

#__ type_ start__ end____ width___ exp.time_
 35 omega  -46.00   99.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   -9.0000  -84.0000 290

#__ type_ start__ end____ width___ exp.time_
 36 omega  -45.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881    9.0000   89.0000 290

#__ type_ start__ end____ width___ exp.time_
 37 omega  -46.00   99.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881   -9.0000  -84.0000 290

#__ type_ start__ end____ width___ exp.time_
 38 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   26.7881    0.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 39 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -20.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 40 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   20.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 41 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -40.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 42 omega  -46.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7881    0.0000  120.0000 292

#__ type_ start__ end____ width___ exp.time_
 43 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -60.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 44 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   60.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 45 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   26.7881    0.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 46 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -20.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 47 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   20.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 48 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -40.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 49 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   40.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 50 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -60.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 51 phi    120.00  240.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   60.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 52 phi      0.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   40.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 53 phi    240.00  360.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -20.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 54 phi    240.00  360.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881   20.0000     -     240

#__ type_ start__ end____ width___ exp.time_
 55 phi    240.00  337.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  26.7881   26.7881  -40.0000     -     194

#__ type_ start__ end____ width___ exp.time_
 56 phi    240.00  360.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   26.7881    0.0000     -     240

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      0.0009162000
_diffrn_orient_matrix_UB_12      -0.0234220000
_diffrn_orient_matrix_UB_13      -0.0286304000
_diffrn_orient_matrix_UB_21      0.0657749000
_diffrn_orient_matrix_UB_22      0.0053367000
_diffrn_orient_matrix_UB_23      0.0050525000
_diffrn_orient_matrix_UB_31      -0.0023370000
_diffrn_orient_matrix_UB_32      -0.0349343000
_diffrn_orient_matrix_UB_33      0.0082386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29136
_reflns_number_total             32099
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         32099
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0087P)²+12.5319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F12-F13 \\sim F12-F14 \\sim F13-F14
\\sim F51-F52 \\sim F51-F53
 \\sim F51-F54 \\sim F52-F53 \\sim F52-F54 \\sim F53-F54
 with sigma of 0.02
 B1-F11 \\sim B1-F12 \\sim B1-F13 \\sim B1-F14 \\sim B51-F51 \\sim B51-F52
\\sim B51-F53 \\sim B51-F54
 with sigma of 0.02
 C201-Cl1 \\sim C201-Cl2 \\sim C202-Cl1 \\sim C202-Cl2
 with sigma of 0.02
3. Others
 Sof(C202)=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(C201)=Sof(H20A)=Sof(H20B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C38(H38), C39(H39), C42(H42), C43(H43),
 C58(H58), C61(H61), C70(H70), C73(H73), C88(H88), C89(H89), C92(H92), C93(H93)
4.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C90(H90A,
 H90B), C91(H91A,H91B), C94(H94A,H94B), C95(H95A,H95B), C201(H20A,H20B),
 C202(H20C,H20D)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C68(H68), C77(H77),
 C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
  C87(H87), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C107(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.03482(2) 0.15920(2) 0.39612(2) 0.01085(2) Uani 1 1 d . . . . .
P1 P 0.06265(6) 0.18994(4) 0.49164(3) 0.01066(12) Uani 1 1 d . . . . .
N1 N 0.0785(2) 0.28300(15) 0.41704(10) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.1021(2) 0.29452(14) 0.51348(9) 0.0116(4) Uani 1 1 d . . . . .
C1 C 0.1005(3) 0.32626(17) 0.47070(12) 0.0129(5) Uani 1 1 d . . . . .
H1 H 0.121(3) 0.382(2) 0.4813(15) 0.015 Uiso 1 1 d R . . . .
C2 C 0.0809(3) 0.32448(17) 0.37549(12) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.1900(3) 0.33370(18) 0.35199(12) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.1850(3) 0.3658(2) 0.30721(14) 0.0248(7) Uani 1 1 d . . . . .
H4 H 0.2579 0.3738 0.2908 0.030 Uiso 1 1 calc R . . . .
C5 C 0.0758(4) 0.3862(2) 0.28637(14) 0.0260(7) Uani 1 1 d . . . . .
H5 H 0.0730 0.4051 0.2545 0.031 Uiso 1 1 calc R . . . .
C6 C -0.0292(3) 0.37916(19) 0.31176(14) 0.0225(6) Uani 1 1 d . . . . .
H6 H -0.1031 0.3947 0.2976 0.027 Uiso 1 1 calc R . . . .
C7 C -0.0295(3) 0.34975(18) 0.35777(13) 0.0180(6) Uani 1 1 d . . . . .
C8 C 0.3104(3) 0.3124(2) 0.37537(14) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.2886 0.2665 0.3896 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3974(3) 0.2865(2) 0.33080(16) 0.0316(8) Uani 1 1 d . . . . .
H9A H 0.3507 0.2462 0.2965 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.4649 0.2638 0.3464 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.4321 0.3330 0.3210 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.3796(4) 0.3818(3) 0.42582(17) 0.0358(9) Uani 1 1 d . . . . .
H10A H 0.4017 0.4280 0.4133 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.4553 0.3659 0.4410 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.3264 0.3959 0.4556 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.1432(3) 0.3474(2) 0.38833(14) 0.0216(6) Uani 1 1 d . . . . .
H11 H -0.1105 0.3617 0.4297 0.026 Uiso 1 1 calc R . . . .
C12 C -0.2222(4) 0.2656(2) 0.37204(17) 0.0321(8) Uani 1 1 d . . . . .
H12A H -0.2539 0.2476 0.3312 0.048 Uiso 1 1 calc GR . . . .
H12B H -0.2919 0.2693 0.3939 0.048 Uiso 1 1 calc GR . . . .
H12C H -0.1715 0.2273 0.3805 0.048 Uiso 1 1 calc GR . . . .
C13 C -0.2249(4) 0.4097(2) 0.38346(18) 0.0336(8) Uani 1 1 d . . . . .
H13A H -0.1740 0.4624 0.3951 0.050 Uiso 1 1 calc GR . . . .
H13B H -0.2890 0.4105 0.4082 0.050 Uiso 1 1 calc GR . . . .
H13C H -0.2643 0.3962 0.3439 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.1100(3) 0.34612(17) 0.57211(12) 0.0144(5) Uani 1 1 d . . . . .
C15 C 0.2237(3) 0.36334(18) 0.60805(12) 0.0159(5) Uani 1 1 d . . . . .
C16 C 0.2239(3) 0.4038(2) 0.66579(13) 0.0215(6) Uani 1 1 d . . . . .
H16 H 0.2988 0.4143 0.6915 0.026 Uiso 1 1 calc R . . . .
C17 C 0.1179(3) 0.4286(2) 0.68623(13) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.1200 0.4549 0.7258 0.029 Uiso 1 1 calc R . . . .
C18 C 0.0091(3) 0.41569(19) 0.64962(13) 0.0219(6) Uani 1 1 d . . . . .
H18 H -0.0623 0.4353 0.6640 0.026 Uiso 1 1 calc R . . . .
C19 C 0.0022(3) 0.37404(17) 0.59163(12) 0.0155(5) Uani 1 1 d . . . . .
C20 C 0.3460(3) 0.34683(19) 0.58655(13) 0.0189(6) Uani 1 1 d . . . . .
H20 H 0.3276 0.3117 0.5459 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4219(3) 0.4259(2) 0.58868(16) 0.0273(7) Uani 1 1 d . . . . .
H21A H 0.3739 0.4516 0.5657 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.4996 0.4152 0.5735 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.4407 0.4613 0.6282 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.4225(3) 0.3045(2) 0.62039(16) 0.0272(7) Uani 1 1 d . . . . .
H22A H 0.4441 0.3389 0.6601 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.4986 0.2935 0.6038 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.3737 0.2541 0.6188 0.041 Uiso 1 1 calc GR . . . .
C23 C -0.1177(3) 0.36631(19) 0.55248(13) 0.0183(6) Uani 1 1 d . . . . .
H23 H -0.1129 0.3265 0.5147 0.022 Uiso 1 1 calc R . . . .
C24 C -0.1290(3) 0.4474(2) 0.54367(15) 0.0270(7) Uani 1 1 d . . . . .
H24A H -0.1334 0.4873 0.5803 0.041 Uiso 1 1 calc GR . . . .
H24B H -0.2043 0.4424 0.5172 0.041 Uiso 1 1 calc GR . . . .
H24C H -0.0563 0.4642 0.5279 0.041 Uiso 1 1 calc GR . . . .
C25 C -0.2353(3) 0.3390(2) 0.57420(16) 0.0265(7) Uani 1 1 d . . . . .
H25A H -0.2255 0.2903 0.5839 0.040 Uiso 1 1 calc GR . . . .
H25B H -0.3068 0.3281 0.5444 0.040 Uiso 1 1 calc GR . . . .
H25C H -0.2486 0.3812 0.6082 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.1969(3) 0.15278(18) 0.51732(12) 0.0142(5) Uani 1 1 d . . . . .
C27 C 0.3012(3) 0.1579(2) 0.48971(13) 0.0181(6) Uani 1 1 d . . . . .
H27 H 0.3002 0.1832 0.4612 0.022 Uiso 1 1 calc R . . . .
C28 C 0.4054(3) 0.1265(2) 0.50350(14) 0.0210(6) Uani 1 1 d . . . . .
H28 H 0.4761 0.1311 0.4849 0.025 Uiso 1 1 calc R . . . .
C29 C 0.4069(3) 0.0884(2) 0.54451(14) 0.0213(6) Uani 1 1 d . . . . .
H29 H 0.4790 0.0673 0.5543 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3034(3) 0.08081(19) 0.57133(14) 0.0188(6) Uani 1 1 d . . . . .
H30 H 0.3044 0.0540 0.5990 0.023 Uiso 1 1 calc R . . . .
C31 C 0.1981(3) 0.11253(18) 0.55767(12) 0.0156(5) Uani 1 1 d . . . . .
H31 H 0.1270 0.1069 0.5758 0.019 Uiso 1 1 calc R . . . .
C32 C -0.0577(2) 0.17270(17) 0.53225(11) 0.0126(5) Uani 1 1 d . . . . .
C33 C -0.0380(3) 0.19282(18) 0.59199(12) 0.0144(5) Uani 1 1 d . . . . .
H33 H 0.0396 0.2208 0.6130 0.017 Uiso 1 1 calc R . . . .
C34 C -0.1322(3) 0.17171(19) 0.62027(12) 0.0172(6) Uani 1 1 d . . . . .
H34 H -0.1192 0.1860 0.6606 0.021 Uiso 1 1 calc R . . . .
C35 C -0.2451(3) 0.1298(2) 0.58967(14) 0.0204(6) Uani 1 1 d . . . . .
H35 H -0.3080 0.1132 0.6089 0.024 Uiso 1 1 calc R . . . .
C36 C -0.2660(3) 0.11220(19) 0.53088(13) 0.0189(6) Uani 1 1 d . . . . .
H36 H -0.3441 0.0847 0.5101 0.023 Uiso 1 1 calc R . . . .
C37 C -0.1736(3) 0.13451(18) 0.50230(12) 0.0150(5) Uani 1 1 d . . . . .
H37 H -0.1893 0.1237 0.4622 0.018 Uiso 1 1 calc R . . . .
C38 C 0.0620(3) 0.03699(17) 0.38438(12) 0.0164(5) Uani 1 1 d . . . . .
H38 H 0.0833 0.0254 0.4208 0.020 Uiso 1 1 calc R . . . .
C39 C -0.0649(3) 0.03979(18) 0.37082(13) 0.0172(6) Uani 1 1 d . . . . .
H39 H -0.1165 0.0298 0.3995 0.021 Uiso 1 1 calc R . . . .
C40 C -0.1338(3) 0.0111(2) 0.31006(15) 0.0259(7) Uani 1 1 d . . . . .
H40A H -0.2194 -0.0132 0.3101 0.031 Uiso 1 1 calc R . . . .
H40B H -0.0919 -0.0307 0.2860 0.031 Uiso 1 1 calc R . . . .
C41 C -0.1390(4) 0.0786(2) 0.28425(16) 0.0320(8) Uani 1 1 d . . . . .
H41A H -0.1485 0.0556 0.2422 0.038 Uiso 1 1 calc R . . . .
H41B H -0.2131 0.1042 0.2941 0.038 Uiso 1 1 calc R . . . .
C42 C -0.0252(3) 0.14160(19) 0.30435(12) 0.0227(7) Uani 1 1 d . . . . .
H42 H -0.0359 0.1922 0.2958 0.027 Uiso 1 1 calc R . . . .
C43 C 0.0955(3) 0.1279(2) 0.31007(13) 0.0225(6) Uani 1 1 d . . . . .
H43 H 0.1566 0.1705 0.3050 0.027 Uiso 1 1 calc R . . . .
C44 C 0.1347(4) 0.0451(2) 0.29277(15) 0.0285(8) Uani 1 1 d . . . . .
H44A H 0.2143 0.0480 0.2774 0.034 Uiso 1 1 calc R . . . .
H44B H 0.0717 0.0083 0.2620 0.034 Uiso 1 1 calc R . . . .
C45 C 0.1500(3) 0.0113(2) 0.34209(14) 0.0230(6) Uani 1 1 d . . . . .
H45A H 0.1369 -0.0478 0.3266 0.028 Uiso 1 1 calc R . . . .
H45B H 0.2362 0.0286 0.3621 0.028 Uiso 1 1 calc R . . . .
Ir51 Ir 0.45473(2) 0.33947(2) 0.10586(2) 0.01129(3) Uani 1 1 d . . . . .
P51 P 0.43765(6) 0.30668(4) 0.01055(3) 0.01061(12) Uani 1 1 d . . . . .
N51 N 0.4166(2) 0.21600(14) 0.08621(10) 0.0129(4) Uani 1 1 d . . . . .
N52 N 0.4052(2) 0.20183(14) -0.01037(10) 0.0119(4) Uani 1 1 d . . . . .
C51 C 0.4021(2) 0.17150(18) 0.03336(12) 0.0131(5) Uani 1 1 d . . . . .
H51 H 0.394(3) 0.114(2) 0.0220(15) 0.016 Uiso 1 1 d R . . . .
C52 C 0.4055(3) 0.17457(17) 0.12792(12) 0.0142(5) Uani 1 1 d . . . . .
C53 C 0.2865(3) 0.15519(18) 0.14076(13) 0.0168(5) Uani 1 1 d . . . . .
C54 C 0.2787(3) 0.1161(2) 0.18162(14) 0.0217(6) Uani 1 1 d . . . . .
H54 H 0.1998 0.1014 0.1911 0.026 Uiso 1 1 calc R . . . .
C55 C 0.3836(3) 0.0987(2) 0.20833(14) 0.0243(7) Uani 1 1 d . . . . .
H55 H 0.3761 0.0715 0.2356 0.029 Uiso 1 1 calc R . . . .
C56 C 0.4996(3) 0.1204(2) 0.19577(14) 0.0221(6) Uani 1 1 d . . . . .
H56 H 0.5710 0.1089 0.2151 0.026 Uiso 1 1 calc R . . . .
C57 C 0.5134(3) 0.15875(18) 0.15557(13) 0.0177(6) Uani 1 1 d . . . . .
C58 C 0.1710(3) 0.1764(2) 0.11303(14) 0.0209(6) Uani 1 1 d . . . . .
H58 H 0.1971 0.2236 0.1008 0.025 Uiso 1 1 calc R . . . .
C59 C 0.1102(3) 0.1078(2) 0.05959(16) 0.0319(8) Uani 1 1 d . . . . .
H59A H 0.1695 0.0961 0.0323 0.048 Uiso 1 1 calc GR . . . .
H59B H 0.0368 0.1233 0.0422 0.048 Uiso 1 1 calc GR . . . .
H59C H 0.0855 0.0601 0.0701 0.048 Uiso 1 1 calc GR . . . .
C60 C 0.0751(3) 0.1995(3) 0.15346(17) 0.0321(8) Uani 1 1 d . . . . .
H60A H 0.0368 0.1519 0.1609 0.048 Uiso 1 1 calc GR . . . .
H60B H 0.0109 0.2226 0.1359 0.048 Uiso 1 1 calc GR . . . .
H60C H 0.1161 0.2389 0.1894 0.048 Uiso 1 1 calc GR . . . .
C61 C 0.6422(3) 0.1827(2) 0.14343(16) 0.0278(7) Uani 1 1 d . . . . .
H61 H 0.6369 0.2211 0.1214 0.033 Uiso 1 1 calc R . . . .
C62 C 0.6901(4) 0.1092(3) 0.10758(19) 0.0474(12) Uani 1 1 d . . . . .
H62A H 0.7022 0.0730 0.1299 0.071 Uiso 1 1 calc GR . . . .
H62B H 0.7692 0.1255 0.0963 0.071 Uiso 1 1 calc GR . . . .
H62C H 0.6296 0.0818 0.0734 0.071 Uiso 1 1 calc GR . . . .
C63 C 0.7369(4) 0.2227(3) 0.19837(17) 0.0348(8) Uani 1 1 d . . . . .
H63A H 0.7019 0.2652 0.2247 0.052 Uiso 1 1 calc GR . . . .
H63B H 0.8137 0.2455 0.1885 0.052 Uiso 1 1 calc GR . . . .
H63C H 0.7550 0.1826 0.2166 0.052 Uiso 1 1 calc GR . . . .
C64 C 0.4030(3) 0.15090(17) -0.06853(11) 0.0135(5) Uani 1 1 d . . . . .
C65 C 0.5149(3) 0.12672(18) -0.08605(12) 0.0167(5) Uani 1 1 d . . . . .
C66 C 0.5132(3) 0.08862(19) -0.14428(13) 0.0220(6) Uani 1 1 d . . . . .
H66 H 0.5873 0.0718 -0.1574 0.026 Uiso 1 1 calc R . . . .
C67 C 0.4075(3) 0.0746(2) -0.18321(14) 0.0267(7) Uani 1 1 d . . . . .
H67 H 0.4101 0.0512 -0.2228 0.032 Uiso 1 1 calc R . . . .
C68 C 0.2976(3) 0.0951(2) -0.16408(14) 0.0241(7) Uani 1 1 d . . . . .
H68 H 0.2242 0.0834 -0.1908 0.029 Uiso 1 1 calc R . . . .
C69 C 0.2918(3) 0.13248(18) -0.10656(13) 0.0170(5) Uani 1 1 d . . . . .
C70 C 0.6309(3) 0.13311(19) -0.04538(13) 0.0188(6) Uani 1 1 d . . . . .
H70 H 0.6212 0.1686 -0.0067 0.023 Uiso 1 1 calc R . . . .
C71 C 0.6438(4) 0.0493(2) -0.04207(16) 0.0300(8) Uani 1 1 d . . . . .
H71A H 0.5706 0.0287 -0.0285 0.045 Uiso 1 1 calc GR . . . .
H71B H 0.7184 0.0524 -0.0156 0.045 Uiso 1 1 calc GR . . . .
H71C H 0.6508 0.0135 -0.0800 0.045 Uiso 1 1 calc GR . . . .
C72 C 0.7502(3) 0.1665(2) -0.06287(16) 0.0267(7) Uani 1 1 d . . . . .
H72A H 0.7654 0.1293 -0.0988 0.040 Uiso 1 1 calc GR . . . .
H72B H 0.8202 0.1732 -0.0331 0.040 Uiso 1 1 calc GR . . . .
H72C H 0.7409 0.2183 -0.0678 0.040 Uiso 1 1 calc GR . . . .
C73 C 0.1652(3) 0.14417(19) -0.08847(13) 0.0185(6) Uani 1 1 d . . . . .
H73 H 0.1778 0.1769 -0.0473 0.022 Uiso 1 1 calc R . . . .
C74 C 0.0915(3) 0.0624(2) -0.09488(16) 0.0268(7) Uani 1 1 d . . . . .
H74A H 0.0748 0.0301 -0.1352 0.040 Uiso 1 1 calc GR . . . .
H74B H 0.0128 0.0701 -0.0800 0.040 Uiso 1 1 calc GR . . . .
H74C H 0.1400 0.0349 -0.0735 0.040 Uiso 1 1 calc GR . . . .
C75 C 0.0906(3) 0.1871(2) -0.12170(15) 0.0260(7) Uani 1 1 d . . . . .
H75A H 0.1402 0.2374 -0.1198 0.039 Uiso 1 1 calc GR . . . .
H75B H 0.0146 0.1984 -0.1051 0.039 Uiso 1 1 calc GR . . . .
H75C H 0.0688 0.1531 -0.1615 0.039 Uiso 1 1 calc GR . . . .
C76 C 0.5597(2) 0.32622(17) -0.02869(12) 0.0121(5) Uani 1 1 d . . . . .
C77 C 0.6738(3) 0.36691(18) 0.00245(12) 0.0152(5) Uani 1 1 d . . . . .
H77 H 0.6876 0.3787 0.0426 0.018 Uiso 1 1 calc R . . . .
C78 C 0.7676(3) 0.39025(19) -0.02560(13) 0.0186(6) Uani 1 1 d . . . . .
H78 H 0.8445 0.4193 -0.0044 0.022 Uiso 1 1 calc R . . . .
C79 C 0.7486(3) 0.3711(2) -0.08416(13) 0.0199(6) Uani 1 1 d . . . . .
H79 H 0.8120 0.3879 -0.1030 0.024 Uiso 1 1 calc R . . . .
C80 C 0.6371(3) 0.3273(2) -0.11570(13) 0.0193(6) Uani 1 1 d . . . . .
H80 H 0.6260 0.3125 -0.1561 0.023 Uiso 1 1 calc R . . . .
C81 C 0.5422(3) 0.30524(18) -0.08829(12) 0.0152(5) Uani 1 1 d . . . . .
H81 H 0.4657 0.2760 -0.1098 0.018 Uiso 1 1 calc R . . . .
C82 C 0.3026(2) 0.34114(17) -0.01768(12) 0.0126(5) Uani 1 1 d . . . . .
C83 C 0.3049(3) 0.38349(19) -0.05627(13) 0.0169(6) Uani 1 1 d . . . . .
H83 H 0.3779 0.3910 -0.0727 0.020 Uiso 1 1 calc R . . . .
C84 C 0.2002(3) 0.41483(19) -0.07084(14) 0.0200(6) Uani 1 1 d . . . . .
H84 H 0.2016 0.4430 -0.0977 0.024 Uiso 1 1 calc R . . . .
C85 C 0.0938(3) 0.4053(2) -0.04656(14) 0.0221(6) Uani 1 1 d . . . . .
H85 H 0.0224 0.4266 -0.0569 0.027 Uiso 1 1 calc R . . . .
C86 C 0.0917(3) 0.3646(2) -0.00724(14) 0.0223(6) Uani 1 1 d . . . . .
H86 H 0.0191 0.3584 0.0097 0.027 Uiso 1 1 calc R . . . .
C87 C 0.1954(3) 0.33285(19) 0.00743(13) 0.0175(6) Uani 1 1 d . . . . .
H87 H 0.1938 0.3053 0.0347 0.021 Uiso 1 1 calc R . . . .
C88 C 0.4239(3) 0.46016(18) 0.11460(12) 0.0178(6) Uani 1 1 d . . . . .
H88 H 0.4072 0.4705 0.0774 0.021 Uiso 1 1 calc R . . . .
C89 C 0.5502(3) 0.46028(18) 0.13212(13) 0.0197(6) Uani 1 1 d . . . . .
H89 H 0.6062 0.4709 0.1052 0.024 Uiso 1 1 calc R . . . .
C90 C 0.6100(3) 0.4896(2) 0.19409(15) 0.0272(7) Uani 1 1 d . . . . .
H90A H 0.5635 0.5303 0.2162 0.033 Uiso 1 1 calc R . . . .
H90B H 0.6959 0.5159 0.1967 0.033 Uiso 1 1 calc R . . . .
C91 C 0.6135(4) 0.4230(2) 0.22077(15) 0.0306(8) Uani 1 1 d . . . . .
H91A H 0.6900 0.3989 0.2135 0.037 Uiso 1 1 calc R . . . .
H91B H 0.6172 0.4463 0.2625 0.037 Uiso 1 1 calc R . . . .
C92 C 0.5031(3) 0.3585(2) 0.19811(13) 0.0231(7) Uani 1 1 d . . . . .
H92 H 0.5133 0.3085 0.2075 0.028 Uiso 1 1 calc R . . . .
C93 C 0.3801(3) 0.37029(19) 0.18853(12) 0.0200(6) Uani 1 1 d . . . . .
H93 H 0.3185 0.3268 0.1920 0.024 Uiso 1 1 calc R . . . .
C94 C 0.3365(4) 0.4512(2) 0.20343(14) 0.0254(7) Uani 1 1 d . . . . .
H94A H 0.3947 0.4893 0.2357 0.030 Uiso 1 1 calc R . . . .
H94B H 0.2538 0.4466 0.2158 0.030 Uiso 1 1 calc R . . . .
C95 C 0.3282(3) 0.4843(2) 0.15326(14) 0.0234(6) Uani 1 1 d . . . . .
H95A H 0.2446 0.4653 0.1307 0.028 Uiso 1 1 calc R . . . .
H95B H 0.3384 0.5434 0.1683 0.028 Uiso 1 1 calc R . . . .
C101 C 1.1732(5) 0.6889(3) 0.2312(2) 0.0512(12) Uani 1 1 d . . . . .
C102 C 1.1428(4) 0.7471(3) 0.21041(18) 0.0452(11) Uani 1 1 d . . . . .
H102 H 1.0675 0.7377 0.1852 0.054 Uiso 1 1 calc R . . . .
C103 C 1.2182(6) 0.8209(4) 0.2246(2) 0.0610(15) Uani 1 1 d . . . . .
H103 H 1.1944 0.8606 0.2091 0.073 Uiso 1 1 calc R . . . .
C104 C 1.3272(6) 0.8357(4) 0.2614(2) 0.0690(18) Uani 1 1 d . . . . .
H104 H 1.3795 0.8857 0.2719 0.083 Uiso 1 1 calc R . . . .
C105 C 1.3592(5) 0.7741(5) 0.2832(2) 0.0671(18) Uani 1 1 d . . . . .
H105 H 1.4345 0.7833 0.3084 0.081 Uiso 1 1 calc R . . . .
C106 C 1.2853(5) 0.7025(4) 0.2689(2) 0.0608(17) Uani 1 1 d . . . . .
H106 H 1.3084 0.6621 0.2840 0.073 Uiso 1 1 calc R . . . .
C107 C 1.0926(7) 0.6127(4) 0.2161(3) 0.084(2) Uani 1 1 d . . . . .
H10D H 1.0071 0.6222 0.2204 0.126 Uiso 1 1 calc GR . . . .
H10E H 1.1201 0.5829 0.2412 0.126 Uiso 1 1 calc GR . . . .
H10F H 1.0962 0.5817 0.1765 0.126 Uiso 1 1 calc GR . . . .
F51 F 1.0469(3) 0.3754(2) 0.13630(15) 0.0664(9) Uani 1 1 d D . . . .
F52 F 0.9257(4) 0.44749(19) 0.10142(12) 0.0747(11) Uani 1 1 d D . . . .
F53 F 0.9097(4) 0.4339(3) 0.18758(14) 0.0987(14) Uani 1 1 d D . . . .
F54 F 0.8462(4) 0.3285(2) 0.10815(18) 0.0986(14) Uani 1 1 d D . . . .
B51 B 0.9320(4) 0.3972(3) 0.13320(19) 0.0396(11) Uani 1 1 d D . . . .
F11 F 0.4493(3) 0.12423(19) 0.36940(14) 0.0656(9) Uani 1 1 d D . . . .
F12 F 0.6342(3) 0.0897(2) 0.39205(16) 0.0847(12) Uani 1 1 d D . . . .
F13 F 0.5352(4) 0.0408(2) 0.30409(12) 0.0940(14) Uani 1 1 d D . . . .
F14 F 0.4676(3) 0.00281(19) 0.37659(16) 0.0692(10) Uani 1 1 d D . . . .
B1 B 0.5232(4) 0.0639(3) 0.35979(17) 0.0308(9) Uani 1 1 d D . . . .
Cl1 Cl 0.63038(12) 0.69901(8) 0.22064(6) 0.0578(3) Uani 1 1 d D . . . .
Cl2 Cl 0.86713(12) 0.79545(9) 0.27417(6) 0.0615(4) Uani 1 1 d D . . . .
C201 C 0.7090(6) 0.7875(4) 0.2673(3) 0.0418(18) Uani 0.672(10) 1 d D . P A 1
H20A H 0.6834 0.8318 0.2546 0.050 Uiso 0.672(10) 1 calc R . P A 1
H20B H 0.6834 0.7943 0.3053 0.050 Uiso 0.672(10) 1 calc R . P A 1
C202 C 0.7856(10) 0.7090(8) 0.2290(6) 0.052(4) Uani 0.328(10) 1 d D . P A 2
H20C H 0.8116 0.7013 0.1910 0.062 Uiso 0.328(10) 1 calc R . P A 2
H20D H 0.8107 0.6648 0.2420 0.062 Uiso 0.328(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.2522(7) . ?
Ir1 N1 2.088(2) . ?
Ir1 C38 2.158(3) . ?
Ir1 C39 2.152(3) . ?
Ir1 C42 2.228(3) . ?
Ir1 C43 2.235(3) . ?
P1 N2 1.759(2) . ?
P1 C26 1.811(3) . ?
P1 C32 1.798(3) . ?
N1 C1 1.304(4) . ?
N1 C2 1.443(4) . ?
N2 C1 1.348(4) . ?
N2 C14 1.456(3) . ?
C1 H1 0.94(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.410(4) . ?
C3 C4 1.398(4) . ?
C3 C8 1.518(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C7 C11 1.528(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.534(5) . ?
C8 C10 1.526(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.523(5) . ?
C11 C13 1.520(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(4) . ?
C14 C19 1.406(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.519(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(4) . ?
C19 C23 1.519(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.536(4) . ?
C20 C22 1.534(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.537(5) . ?
C23 C25 1.535(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.402(4) . ?
C26 C31 1.400(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(4) . ?
C32 C37 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C37 H37 0.9500 . ?
C38 H38 1.0000 . ?
C38 C39 1.406(4) . ?
C38 C45 1.503(4) . ?
C39 H39 1.0000 . ?
C39 C40 1.526(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.526(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.511(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.371(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.523(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.526(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Ir51 P51 2.2473(7) . ?
Ir51 N51 2.080(2) . ?
Ir51 C88 2.155(3) . ?
Ir51 C89 2.155(3) . ?
Ir51 C92 2.216(3) . ?
Ir51 C93 2.229(3) . ?
P51 N52 1.759(2) . ?
P51 C76 1.801(3) . ?
P51 C82 1.817(3) . ?
N51 C51 1.295(4) . ?
N51 C52 1.452(4) . ?
N52 C51 1.356(4) . ?
N52 C64 1.451(3) . ?
C51 H51 0.96(4) . ?
C52 C53 1.406(4) . ?
C52 C57 1.404(4) . ?
C53 C54 1.400(4) . ?
C53 C58 1.517(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(4) . ?
C57 C61 1.516(4) . ?
C58 H58 1.0000 . ?
C58 C59 1.534(5) . ?
C58 C60 1.532(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.519(6) . ?
C61 C63 1.552(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.410(4) . ?
C64 C69 1.405(4) . ?
C65 C66 1.398(4) . ?
C65 C70 1.511(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(4) . ?
C69 C73 1.518(4) . ?
C70 H70 1.0000 . ?
C70 C71 1.536(5) . ?
C70 C72 1.535(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C74 1.538(4) . ?
C73 C75 1.521(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.395(4) . ?
C76 C81 1.403(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.396(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.380(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(4) . ?
C82 C87 1.401(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.386(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.386(4) . ?
C87 H87 0.9500 . ?
C88 H88 1.0000 . ?
C88 C89 1.407(5) . ?
C88 C95 1.505(4) . ?
C89 H89 1.0000 . ?
C89 C90 1.520(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.526(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.503(5) . ?
C92 H92 1.0000 . ?
C92 C93 1.393(5) . ?
C93 H93 1.0000 . ?
C93 C94 1.514(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.533(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C101 C102 1.347(7) . ?
C101 C106 1.416(7) . ?
C101 C107 1.454(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.394(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.374(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.422(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.357(9) . ?
C106 H106 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
F51 B51 1.358(5) . ?
F52 B51 1.365(5) . ?
F53 B51 1.372(5) . ?
F54 B51 1.388(6) . ?
F11 B1 1.390(5) . ?
F12 B1 1.336(5) . ?
F13 B1 1.346(5) . ?
F14 B1 1.382(5) . ?
Cl1 C201 1.716(6) . ?
Cl1 C202 1.675(11) . ?
Cl2 C201 1.709(6) . ?
Cl2 C202 1.693(11) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 P1 81.83(7) . . ?
N1 Ir1 C38 158.87(11) . . ?
N1 Ir1 C39 163.01(11) . . ?
N1 Ir1 C42 93.56(11) . . ?
N1 Ir1 C43 96.80(11) . . ?
C38 Ir1 P1 92.08(8) . . ?
C38 Ir1 C42 95.77(11) . . ?
C38 Ir1 C43 80.19(11) . . ?
C39 Ir1 P1 100.98(8) . . ?
C39 Ir1 C38 38.09(11) . . ?
C39 Ir1 C42 80.47(12) . . ?
C39 Ir1 C43 87.66(12) . . ?
C42 Ir1 P1 168.58(9) . . ?
C42 Ir1 C43 35.79(13) . . ?
C43 Ir1 P1 154.88(10) . . ?
N2 P1 Ir1 101.52(8) . . ?
N2 P1 C26 105.86(13) . . ?
N2 P1 C32 104.71(12) . . ?
C26 P1 Ir1 112.10(9) . . ?
C32 P1 Ir1 124.13(10) . . ?
C32 P1 C26 106.74(13) . . ?
C1 N1 Ir1 118.66(19) . . ?
C1 N1 C2 117.5(2) . . ?
C2 N1 Ir1 123.81(18) . . ?
C1 N2 P1 114.82(19) . . ?
C1 N2 C14 120.1(2) . . ?
C14 N2 P1 123.78(18) . . ?
N1 C1 N2 123.1(3) . . ?
N1 C1 H1 120(2) . . ?
N2 C1 H1 116(2) . . ?
C3 C2 N1 118.9(3) . . ?
C3 C2 C7 122.7(3) . . ?
C7 C2 N1 118.3(3) . . ?
C2 C3 C8 121.5(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C8 121.1(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C11 121.8(3) . . ?
C6 C7 C2 116.8(3) . . ?
C6 C7 C11 121.4(3) . . ?
C3 C8 H8 107.5 . . ?
C3 C8 C9 113.7(3) . . ?
C3 C8 C10 111.0(3) . . ?
C9 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C10 C8 C9 109.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 106.1 . . ?
C12 C11 C7 114.8(3) . . ?
C12 C11 H11 106.1 . . ?
C13 C11 C7 113.3(3) . . ?
C13 C11 H11 106.1 . . ?
C13 C11 C12 109.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 118.9(2) . . ?
C15 C14 C19 122.0(3) . . ?
C19 C14 N2 119.0(3) . . ?
C14 C15 C20 123.3(3) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C20 119.2(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C23 123.4(3) . . ?
C18 C19 C14 117.8(3) . . ?
C18 C19 C23 118.7(3) . . ?
C15 C20 H20 108.2 . . ?
C15 C20 C21 109.3(3) . . ?
C15 C20 C22 113.0(3) . . ?
C21 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C22 C20 C21 109.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.2 . . ?
C19 C23 C24 108.9(3) . . ?
C19 C23 C25 114.4(3) . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C25 C23 C24 108.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P1 116.2(2) . . ?
C31 C26 P1 124.5(2) . . ?
C31 C26 C27 118.9(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 P1 123.0(2) . . ?
C37 C32 P1 117.6(2) . . ?
C37 C32 C33 119.3(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
Ir1 C38 H38 113.9 . . ?
C39 C38 Ir1 70.73(17) . . ?
C39 C38 H38 113.9 . . ?
C39 C38 C45 125.6(3) . . ?
C45 C38 Ir1 110.8(2) . . ?
C45 C38 H38 113.9 . . ?
Ir1 C39 H39 113.7 . . ?
C38 C39 Ir1 71.18(17) . . ?
C38 C39 H39 113.7 . . ?
C38 C39 C40 123.6(3) . . ?
C40 C39 Ir1 113.8(2) . . ?
C40 C39 H39 113.7 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C39 C40 C41 112.6(3) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.4(3) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
Ir1 C42 H42 114.0 . . ?
C41 C42 Ir1 107.9(2) . . ?
C41 C42 H42 114.0 . . ?
C43 C42 Ir1 72.37(18) . . ?
C43 C42 C41 126.1(3) . . ?
C43 C42 H42 114.0 . . ?
Ir1 C43 H43 114.0 . . ?
C42 C43 Ir1 71.84(17) . . ?
C42 C43 H43 114.0 . . ?
C42 C43 C44 124.0(3) . . ?
C44 C43 Ir1 111.5(2) . . ?
C44 C43 H43 114.0 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C43 C44 C45 112.9(3) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C38 C45 C44 113.5(3) . . ?
C38 C45 H45A 108.9 . . ?
C38 C45 H45B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N51 Ir51 P51 81.89(7) . . ?
N51 Ir51 C88 159.25(11) . . ?
N51 Ir51 C89 162.63(11) . . ?
N51 Ir51 C92 92.89(11) . . ?
N51 Ir51 C93 96.55(10) . . ?
C88 Ir51 P51 91.99(8) . . ?
C88 Ir51 C89 38.10(12) . . ?
C88 Ir51 C92 96.26(12) . . ?
C88 Ir51 C93 80.24(11) . . ?
C89 Ir51 P51 101.30(8) . . ?
C89 Ir51 C92 80.77(12) . . ?
C89 Ir51 C93 87.98(12) . . ?
C92 Ir51 P51 168.67(9) . . ?
C92 Ir51 C93 36.54(12) . . ?
C93 Ir51 P51 153.80(9) . . ?
N52 P51 Ir51 101.53(8) . . ?
N52 P51 C76 104.53(12) . . ?
N52 P51 C82 106.90(12) . . ?
C76 P51 Ir51 125.45(10) . . ?
C76 P51 C82 106.10(13) . . ?
C82 P51 Ir51 110.80(9) . . ?
C51 N51 Ir51 119.02(19) . . ?
C51 N51 C52 116.3(2) . . ?
C52 N51 Ir51 124.65(18) . . ?
C51 N52 P51 114.56(19) . . ?
C51 N52 C64 121.7(2) . . ?
C64 N52 P51 122.93(19) . . ?
N51 C51 N52 122.9(3) . . ?
N51 C51 H51 123(2) . . ?
N52 C51 H51 114(2) . . ?
C53 C52 N51 118.1(3) . . ?
C57 C52 N51 119.2(2) . . ?
C57 C52 C53 122.7(3) . . ?
C52 C53 C58 122.5(3) . . ?
C54 C53 C52 116.9(3) . . ?
C54 C53 C58 120.7(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.2(3) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.4 . . ?
C52 C57 C61 122.7(3) . . ?
C56 C57 C52 117.6(3) . . ?
C56 C57 C61 119.7(3) . . ?
C53 C58 H58 107.6 . . ?
C53 C58 C59 111.1(3) . . ?
C53 C58 C60 113.2(3) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C60 C58 C59 109.5(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 108.6 . . ?
C57 C61 C62 109.6(3) . . ?
C57 C61 C63 112.9(3) . . ?
C62 C61 H61 108.6 . . ?
C62 C61 C63 108.3(3) . . ?
C63 C61 H61 108.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N52 118.7(2) . . ?
C69 C64 N52 118.9(2) . . ?
C69 C64 C65 122.2(3) . . ?
C64 C65 C70 123.8(3) . . ?
C66 C65 C64 116.9(3) . . ?
C66 C65 C70 119.0(3) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.1(3) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(3) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.8(3) . . ?
C69 C68 H68 119.1 . . ?
C64 C69 C73 124.2(3) . . ?
C68 C69 C64 117.4(3) . . ?
C68 C69 C73 118.2(3) . . ?
C65 C70 H70 108.7 . . ?
C65 C70 C71 108.3(3) . . ?
C65 C70 C72 113.9(3) . . ?
C71 C70 H70 108.7 . . ?
C72 C70 H70 108.7 . . ?
C72 C70 C71 108.5(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73 108.1 . . ?
C69 C73 C74 109.3(3) . . ?
C69 C73 C75 113.4(3) . . ?
C74 C73 H73 108.1 . . ?
C75 C73 H73 108.1 . . ?
C75 C73 C74 109.7(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 P51 117.6(2) . . ?
C77 C76 C81 119.8(2) . . ?
C81 C76 P51 122.5(2) . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.8(3) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0(3) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.4(3) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.1(3) . . ?
C81 C80 H80 119.9 . . ?
C76 C81 H81 120.1 . . ?
C80 C81 C76 119.7(3) . . ?
C80 C81 H81 120.1 . . ?
C83 C82 P51 124.0(2) . . ?
C83 C82 C87 119.2(3) . . ?
C87 C82 P51 116.2(2) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(3) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(3) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.8(3) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 119.9 . . ?
C85 C86 C87 120.1(3) . . ?
C87 C86 H86 119.9 . . ?
C82 C87 H87 119.8 . . ?
C86 C87 C82 120.3(3) . . ?
C86 C87 H87 119.8 . . ?
Ir51 C88 H88 113.8 . . ?
C89 C88 Ir51 70.96(18) . . ?
C89 C88 H88 113.8 . . ?
C89 C88 C95 125.9(3) . . ?
C95 C88 Ir51 110.6(2) . . ?
C95 C88 H88 113.8 . . ?
Ir51 C89 H89 114.0 . . ?
C88 C89 Ir51 70.94(17) . . ?
C88 C89 H89 114.0 . . ?
C88 C89 C90 123.6(3) . . ?
C90 C89 Ir51 113.0(2) . . ?
C90 C89 H89 114.0 . . ?
C89 C90 H90A 108.9 . . ?
C89 C90 H90B 108.9 . . ?
C89 C90 C91 113.3(3) . . ?
H90A C90 H90B 107.7 . . ?
C91 C90 H90A 108.9 . . ?
C91 C90 H90B 108.9 . . ?
C90 C91 H91A 109.0 . . ?
C90 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 C90 113.0(3) . . ?
C92 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
Ir51 C92 H92 114.1 . . ?
C91 C92 Ir51 108.1(2) . . ?
C91 C92 H92 114.1 . . ?
C93 C92 Ir51 72.23(18) . . ?
C93 C92 C91 126.0(3) . . ?
C93 C92 H92 114.1 . . ?
Ir51 C93 H93 113.8 . . ?
C92 C93 Ir51 71.24(17) . . ?
C92 C93 H93 113.8 . . ?
C92 C93 C94 124.6(3) . . ?
C94 C93 Ir51 112.0(2) . . ?
C94 C93 H93 113.8 . . ?
C93 C94 H94A 109.1 . . ?
C93 C94 H94B 109.1 . . ?
C93 C94 C95 112.6(3) . . ?
H94A C94 H94B 107.8 . . ?
C95 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
C88 C95 C94 113.5(3) . . ?
C88 C95 H95A 108.9 . . ?
C88 C95 H95B 108.9 . . ?
C94 C95 H95A 108.9 . . ?
C94 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C102 C101 C106 119.3(6) . . ?
C102 C101 C107 121.3(6) . . ?
C106 C101 C107 119.5(6) . . ?
C101 C102 H102 118.9 . . ?
C101 C102 C103 122.2(5) . . ?
C103 C102 H102 118.9 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.6(6) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 121.0 . . ?
C103 C104 C105 118.0(6) . . ?
C105 C104 H104 121.0 . . ?
C104 C105 H105 119.1 . . ?
C106 C105 C104 121.8(6) . . ?
C106 C105 H105 119.1 . . ?
C101 C106 H106 120.5 . . ?
C105 C106 C101 119.0(6) . . ?
C105 C106 H106 120.5 . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
F51 B51 F52 109.8(4) . . ?
F51 B51 F53 108.2(4) . . ?
F51 B51 F54 108.2(4) . . ?
F52 B51 F53 110.8(4) . . ?
F52 B51 F54 110.3(4) . . ?
F53 B51 F54 109.4(4) . . ?
F12 B1 F11 110.8(4) . . ?
F12 B1 F13 110.8(4) . . ?
F12 B1 F14 106.5(4) . . ?
F13 B1 F11 107.6(3) . . ?
F13 B1 F14 113.0(4) . . ?
F14 B1 F11 108.2(3) . . ?
Cl1 C201 H20A 108.5 . . ?
Cl1 C201 H20B 108.5 . . ?
Cl2 C201 Cl1 115.2(4) . . ?
Cl2 C201 H20A 108.5 . . ?
Cl2 C201 H20B 108.5 . . ?
H20A C201 H20B 107.5 . . ?
Cl1 C202 Cl2 118.4(8) . . ?
Cl1 C202 H20C 107.7 . . ?
Cl1 C202 H20D 107.7 . . ?
Cl2 C202 H20C 107.7 . . ?
Cl2 C202 H20D 107.7 . . ?
H20C C202 H20D 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 N2 C1 2.4(2) . . . . ?
Ir1 P1 N2 C14 169.5(2) . . . . ?
Ir1 P1 C26 C27 38.9(3) . . . . ?
Ir1 P1 C26 C31 -134.0(2) . . . . ?
Ir1 P1 C32 C33 -179.7(2) . . . . ?
Ir1 P1 C32 C37 3.2(3) . . . . ?
Ir1 N1 C1 N2 3.3(4) . . . . ?
Ir1 N1 C2 C3 -86.8(3) . . . . ?
Ir1 N1 C2 C7 89.4(3) . . . . ?
Ir1 C38 C39 C40 106.6(3) . . . . ?
Ir1 C38 C45 C44 -37.3(4) . . . . ?
Ir1 C39 C40 C41 -11.6(4) . . . . ?
Ir1 C42 C43 C44 104.1(3) . . . . ?
Ir1 C43 C44 C45 -12.4(4) . . . . ?
P1 N2 C1 N1 -3.8(4) . . . . ?
P1 N2 C14 C15 90.0(3) . . . . ?
P1 N2 C14 C19 -87.1(3) . . . . ?
P1 C26 C27 C28 -175.8(3) . . . . ?
P1 C26 C31 C30 175.0(2) . . . . ?
P1 C32 C33 C34 -174.5(2) . . . . ?
P1 C32 C37 C36 173.3(2) . . . . ?
N1 C2 C3 C4 172.8(3) . . . . ?
N1 C2 C3 C8 -9.3(4) . . . . ?
N1 C2 C7 C6 -171.0(3) . . . . ?
N1 C2 C7 C11 10.7(4) . . . . ?
N2 P1 C26 C27 -71.0(3) . . . . ?
N2 P1 C26 C31 116.1(3) . . . . ?
N2 P1 C32 C33 -64.4(3) . . . . ?
N2 P1 C32 C37 118.5(2) . . . . ?
N2 C14 C15 C16 -171.4(3) . . . . ?
N2 C14 C15 C20 14.0(4) . . . . ?
N2 C14 C19 C18 172.8(3) . . . . ?
N2 C14 C19 C23 -11.7(4) . . . . ?
C1 N1 C2 C3 95.9(3) . . . . ?
C1 N1 C2 C7 -87.9(3) . . . . ?
C1 N2 C14 C15 -103.6(3) . . . . ?
C1 N2 C14 C19 79.4(3) . . . . ?
C2 N1 C1 N2 -179.3(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C2 C3 C8 C9 151.5(3) . . . . ?
C2 C3 C8 C10 -84.8(4) . . . . ?
C2 C7 C11 C12 -80.3(4) . . . . ?
C2 C7 C11 C13 152.5(3) . . . . ?
C3 C2 C7 C6 5.1(4) . . . . ?
C3 C2 C7 C11 -173.2(3) . . . . ?
C3 C4 C5 C6 3.6(5) . . . . ?
C4 C3 C8 C9 -30.6(5) . . . . ?
C4 C3 C8 C10 93.0(4) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C6 C7 C2 -2.6(5) . . . . ?
C5 C6 C7 C11 175.8(3) . . . . ?
C6 C7 C11 C12 101.5(4) . . . . ?
C6 C7 C11 C13 -25.8(4) . . . . ?
C7 C2 C3 C4 -3.2(5) . . . . ?
C7 C2 C3 C8 174.7(3) . . . . ?
C8 C3 C4 C5 -179.2(3) . . . . ?
C14 N2 C1 N1 -171.4(3) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
C14 C15 C20 C21 104.8(3) . . . . ?
C14 C15 C20 C22 -132.6(3) . . . . ?
C14 C19 C23 C24 -102.1(3) . . . . ?
C14 C19 C23 C25 136.1(3) . . . . ?
C15 C14 C19 C18 -4.2(4) . . . . ?
C15 C14 C19 C23 171.4(3) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C16 C15 C20 C21 -69.6(4) . . . . ?
C16 C15 C20 C22 53.0(4) . . . . ?
C16 C17 C18 C19 2.9(5) . . . . ?
C17 C18 C19 C14 -0.1(5) . . . . ?
C17 C18 C19 C23 -175.9(3) . . . . ?
C18 C19 C23 C24 73.5(3) . . . . ?
C18 C19 C23 C25 -48.4(4) . . . . ?
C19 C14 C15 C16 5.5(4) . . . . ?
C19 C14 C15 C20 -169.0(3) . . . . ?
C20 C15 C16 C17 172.1(3) . . . . ?
C26 P1 N2 C1 119.6(2) . . . . ?
C26 P1 N2 C14 -73.3(2) . . . . ?
C26 P1 C32 C33 47.6(3) . . . . ?
C26 P1 C32 C37 -129.6(2) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C26 C31 C30 2.3(4) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 C26 -0.6(5) . . . . ?
C31 C26 C27 C28 -2.5(5) . . . . ?
C32 P1 N2 C1 -127.9(2) . . . . ?
C32 P1 N2 C14 39.3(2) . . . . ?
C32 P1 C26 C27 177.8(2) . . . . ?
C32 P1 C26 C31 5.0(3) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C32 C37 C36 -4.0(4) . . . . ?
C33 C34 C35 C36 -3.0(5) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C35 C36 C37 C32 1.9(5) . . . . ?
C37 C32 C33 C34 2.6(4) . . . . ?
C38 C39 C40 C41 -94.1(4) . . . . ?
C39 C38 C45 C44 43.3(5) . . . . ?
C39 C40 C41 C42 33.4(4) . . . . ?
C40 C41 C42 Ir1 -37.7(4) . . . . ?
C40 C41 C42 C43 43.1(5) . . . . ?
C41 C42 C43 Ir1 -99.6(3) . . . . ?
C41 C42 C43 C44 4.5(5) . . . . ?
C42 C43 C44 C45 -94.4(4) . . . . ?
C43 C44 C45 C38 32.8(4) . . . . ?
C45 C38 C39 Ir1 -102.2(3) . . . . ?
C45 C38 C39 C40 4.4(5) . . . . ?
Ir51 P51 N52 C51 -1.2(2) . . . . ?
Ir51 P51 N52 C64 -171.1(2) . . . . ?
Ir51 P51 C76 C77 -1.7(3) . . . . ?
Ir51 P51 C76 C81 -179.0(2) . . . . ?
Ir51 P51 C82 C83 131.3(2) . . . . ?
Ir51 P51 C82 C87 -40.0(2) . . . . ?
Ir51 N51 C51 N52 -2.9(4) . . . . ?
Ir51 N51 C52 C53 93.9(3) . . . . ?
Ir51 N51 C52 C57 -83.2(3) . . . . ?
Ir51 C88 C89 C90 -105.4(3) . . . . ?
Ir51 C88 C95 C94 37.1(3) . . . . ?
Ir51 C89 C90 C91 12.1(4) . . . . ?
Ir51 C92 C93 C94 -104.3(3) . . . . ?
Ir51 C93 C94 C95 12.1(4) . . . . ?
P51 N52 C51 N51 2.8(4) . . . . ?
P51 N52 C64 C65 87.1(3) . . . . ?
P51 N52 C64 C69 -88.1(3) . . . . ?
P51 C76 C77 C78 -173.9(2) . . . . ?
P51 C76 C81 C80 175.1(2) . . . . ?
P51 C82 C83 C84 -173.1(2) . . . . ?
P51 C82 C87 C86 173.5(2) . . . . ?
N51 C52 C53 C54 -179.2(3) . . . . ?
N51 C52 C53 C58 -0.4(4) . . . . ?
N51 C52 C57 C56 178.9(3) . . . . ?
N51 C52 C57 C61 -0.4(4) . . . . ?
N52 P51 C76 C77 -117.7(2) . . . . ?
N52 P51 C76 C81 65.1(3) . . . . ?
N52 P51 C82 C83 -118.9(3) . . . . ?
N52 P51 C82 C87 69.8(2) . . . . ?
N52 C64 C65 C66 -170.1(3) . . . . ?
N52 C64 C65 C70 15.5(4) . . . . ?
N52 C64 C69 C68 169.4(3) . . . . ?
N52 C64 C69 C73 -16.1(4) . . . . ?
C51 N51 C52 C53 -86.5(3) . . . . ?
C51 N51 C52 C57 96.4(3) . . . . ?
C51 N52 C64 C65 -82.0(3) . . . . ?
C51 N52 C64 C69 102.8(3) . . . . ?
C52 N51 C51 N52 177.4(2) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C52 C53 C58 C59 92.4(4) . . . . ?
C52 C53 C58 C60 -143.9(3) . . . . ?
C52 C57 C61 C62 -105.0(4) . . . . ?
C52 C57 C61 C63 134.2(3) . . . . ?
C53 C52 C57 C56 1.9(5) . . . . ?
C53 C52 C57 C61 -177.5(3) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C54 C53 C58 C59 -88.8(4) . . . . ?
C54 C53 C58 C60 34.9(4) . . . . ?
C54 C55 C56 C57 -1.2(5) . . . . ?
C55 C56 C57 C52 -0.1(5) . . . . ?
C55 C56 C57 C61 179.2(3) . . . . ?
C56 C57 C61 C62 75.7(4) . . . . ?
C56 C57 C61 C63 -45.1(4) . . . . ?
C57 C52 C53 C54 -2.2(4) . . . . ?
C57 C52 C53 C58 176.7(3) . . . . ?
C58 C53 C54 C55 -178.1(3) . . . . ?
C64 N52 C51 N51 172.7(3) . . . . ?
C64 C65 C66 C67 -0.3(5) . . . . ?
C64 C65 C70 C71 103.9(3) . . . . ?
C64 C65 C70 C72 -135.2(3) . . . . ?
C64 C69 C73 C74 -105.6(3) . . . . ?
C64 C69 C73 C75 131.6(3) . . . . ?
C65 C64 C69 C68 -5.6(4) . . . . ?
C65 C64 C69 C73 168.9(3) . . . . ?
C65 C66 C67 C68 -3.4(5) . . . . ?
C66 C65 C70 C71 -70.4(4) . . . . ?
C66 C65 C70 C72 50.5(4) . . . . ?
C66 C67 C68 C69 2.6(5) . . . . ?
C67 C68 C69 C64 1.8(5) . . . . ?
C67 C68 C69 C73 -173.1(3) . . . . ?
C68 C69 C73 C74 68.9(4) . . . . ?
C68 C69 C73 C75 -53.9(4) . . . . ?
C69 C64 C65 C66 4.9(4) . . . . ?
C69 C64 C65 C70 -169.5(3) . . . . ?
C70 C65 C66 C67 174.4(3) . . . . ?
C76 P51 N52 C51 130.4(2) . . . . ?
C76 P51 N52 C64 -39.4(2) . . . . ?
C76 P51 C82 C83 -7.8(3) . . . . ?
C76 P51 C82 C87 -179.1(2) . . . . ?
C76 C77 C78 C79 -1.8(5) . . . . ?
C77 C76 C81 C80 -2.0(4) . . . . ?
C77 C78 C79 C80 -1.2(5) . . . . ?
C78 C79 C80 C81 2.6(5) . . . . ?
C79 C80 C81 C76 -1.0(5) . . . . ?
C81 C76 C77 C78 3.4(4) . . . . ?
C82 P51 N52 C51 -117.4(2) . . . . ?
C82 P51 N52 C64 72.8(2) . . . . ?
C82 P51 C76 C77 129.5(2) . . . . ?
C82 P51 C76 C81 -47.7(3) . . . . ?
C82 C83 C84 C85 1.0(5) . . . . ?
C83 C82 C87 C86 1.8(5) . . . . ?
C83 C84 C85 C86 0.3(5) . . . . ?
C84 C85 C86 C87 -0.6(5) . . . . ?
C85 C86 C87 C82 -0.5(5) . . . . ?
C87 C82 C83 C84 -2.0(4) . . . . ?
C88 C89 C90 C91 93.8(4) . . . . ?
C89 C88 C95 C94 -43.8(5) . . . . ?
C89 C90 C91 C92 -33.8(5) . . . . ?
C90 C91 C92 Ir51 37.7(4) . . . . ?
C90 C91 C92 C93 -43.2(5) . . . . ?
C91 C92 C93 Ir51 99.8(3) . . . . ?
C91 C92 C93 C94 -4.4(5) . . . . ?
C92 C93 C94 C95 93.9(4) . . . . ?
C93 C94 C95 C88 -32.5(4) . . . . ?
C95 C88 C89 Ir51 102.1(3) . . . . ?
C95 C88 C89 C90 -3.3(5) . . . . ?
C101 C102 C103 C104 -0.4(7) . . . . ?
C102 C101 C106 C105 0.1(6) . . . . ?
C102 C103 C104 C105 0.5(7) . . . . ?
C103 C104 C105 C106 -0.4(7) . . . . ?
C104 C105 C106 C101 0.1(7) . . . . ?
C106 C101 C102 C103 0.0(6) . . . . ?
C107 C101 C102 C103 179.5(4) . . . . ?
C107 C101 C106 C105 -179.3(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15 2 -5 0.0222 -14.9750 1.9948 -5.0024 0.0828 -0.9996 -0.0759
15 -6 1 0.0553 14.9847 -5.9894 1.0233 0.1247 0.9588 0.1826
3 23 -20 0.1041 2.9974 22.9778 -19.9717 0.0364 0.2189 -0.9743
-1 13 23 0.0559 -1.0110 12.9894 22.9817 -0.9631 0.1189 -0.2621
1 -13 -23 0.0559 1.0110 -12.9894 -22.9817 0.9631 -0.1189 0.2621
-11 -6 -15 0.0301 -10.9806 -5.9992 -15.0074 0.5601 -0.8301 0.1116
-15 3 1 0.0178 -14.9846 2.9924 0.9742 -0.1117 -0.9647 -0.0615
4 9 24 0.0471 3.9843 8.9949 23.9884 -0.8938 0.4313 -0.1259
7 -15 -19 0.0544 7.0034 -14.9853 -18.9754 0.9007 0.2848 0.3508
6 22 -15 0.0927 5.9925 21.9801 -14.9711 -0.0807 0.4358 -0.9052
-3 -15 32 0.1129 -3.0040 -14.9843 31.9633 -0.5669 -0.1161 0.7938
4 -21 -8 0.0927 4.0045 -20.9797 -7.9916 0.7239 0.1111 0.6577
-1 -25 8 0.1174 -0.9947 -24.9762 7.9850 0.3555 -0.1584 0.9406

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            10.95376(6)
_cell_oxdiff_length_b            17.76136(11)
_cell_oxdiff_length_c            24.90835(15)
_cell_oxdiff_angle_alpha         107.7617(5)
_cell_oxdiff_angle_beta          95.9466(5)
_cell_oxdiff_angle_gamma         96.1981(5)
_cell_oxdiff_volume              4540.08(4)
_cell_oxdiff_measurement_reflns_used 135729
_diffrn_measurement_specimen_support 'polyimid foil'


#==end==


data_ga_vv5_sq
_audit_creation_date             2016-02-01
_audit_update_record             '01.02.2016 17:04:26 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_vv5
_audit_block_refno               2309
_audit_block_usercomment         ?


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C41 H48 I Ir N2 P, C H2 Cl2, B F4'
_chemical_formula_sum            'C42.50 H52 B Cl3 F4 I Ir N2 P'
_chemical_formula_weight         1134.09
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.539(4)
_cell_length_b                   11.740(4)
_cell_length_c                   16.334(6)
_cell_angle_alpha                101.867(10)
_cell_angle_beta                 93.026(7)
_cell_angle_gamma                94.659(6)
_cell_volume                     2152.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.272
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  0.3391
_exptl_absorpt_correction_T_min  0.2665

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.473
_diffrn_reflns_theta_min         1.960
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13900
_reflns_number_total             14467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         14467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0213P)²+2.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.84985(2) 0.30596(2) 0.19143(2) 0.00842(2) Uani 1 1 d . . . . .
I I 0.85806(2) 0.52900(2) 0.28267(2) 0.01394(2) Uani 1 1 d . . . . .
P P 0.73467(3) 0.23759(3) 0.28251(2) 0.00923(7) Uani 1 1 d . . . . .
N1 N 0.59841(12) 0.27499(12) 0.25192(8) 0.0105(2) Uani 1 1 d . . . . .
N2 N 0.68292(12) 0.32467(12) 0.13597(8) 0.0097(2) Uani 1 1 d . . . . .
C1 C 0.59149(13) 0.30878(13) 0.17667(10) 0.0102(3) Uani 1 1 d . . . . .
H1 H 0.5174 0.3210 0.1535 0.012 Uiso 1 1 calc R . . . .
C2 C 0.49751(14) 0.28051(14) 0.30213(10) 0.0115(3) Uani 1 1 d . . . . .
C3 C 0.48374(14) 0.38651(15) 0.35737(10) 0.0130(3) Uani 1 1 d . . . . .
C4 C 0.39478(15) 0.38892(16) 0.41204(11) 0.0162(3) Uani 1 1 d . . . . .
H4 H 0.3844 0.4602 0.4495 0.019 Uiso 1 1 calc R . . . .
C5 C 0.32074(15) 0.28980(17) 0.41334(11) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.33183(15) 0.18877(16) 0.35410(11) 0.0164(3) Uani 1 1 d . . . . .
H6 H 0.2793 0.1217 0.3527 0.020 Uiso 1 1 calc R . . . .
C7 C 0.41774(14) 0.18226(15) 0.29635(10) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.56309(16) 0.49517(15) 0.35969(11) 0.0168(3) Uani 1 1 d . . . . .
H8A H 0.6403 0.4865 0.3844 0.025 Uiso 1 1 calc GR . . . .
H8B H 0.5308 0.5625 0.3936 0.025 Uiso 1 1 calc GR . . . .
H8C H 0.5700 0.5074 0.3025 0.025 Uiso 1 1 calc GR . . . .
C9 C 0.22929(17) 0.2939(2) 0.47648(12) 0.0248(4) Uani 1 1 d . . . . .
H9A H 0.1709 0.2267 0.4583 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.1914 0.3664 0.4807 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.2662 0.2911 0.5314 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.41744(16) 0.07233(16) 0.22989(12) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.4543 0.0908 0.1809 0.029 Uiso 1 1 calc GR . . . .
H10B H 0.3369 0.0390 0.2134 0.029 Uiso 1 1 calc GR . . . .
H10C H 0.4609 0.0156 0.2521 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.66041(13) 0.34171(14) 0.05094(10) 0.0106(3) Uani 1 1 d . . . . .
C12 C 0.63391(14) 0.24214(14) -0.01331(10) 0.0121(3) Uani 1 1 d . . . . .
C13 C 0.61670(15) 0.25653(16) -0.09551(10) 0.0152(3) Uani 1 1 d . . . . .
H13 H 0.5996 0.1893 -0.1394 0.018 Uiso 1 1 calc R . . . .
C14 C 0.62390(15) 0.36667(16) -0.11503(10) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.64600(15) 0.46387(15) -0.04971(11) 0.0153(3) Uani 1 1 d . . . . .
H15 H 0.6489 0.5396 -0.0621 0.018 Uiso 1 1 calc R . . . .
C16 C 0.66414(14) 0.45386(14) 0.03364(10) 0.0130(3) Uani 1 1 d . . . . .
C17 C 0.62447(16) 0.12134(14) 0.00448(11) 0.0157(3) Uani 1 1 d . . . . .
H17A H 0.6892 0.1145 0.0440 0.024 Uiso 1 1 calc GR . . . .
H17B H 0.6278 0.0637 -0.0479 0.024 Uiso 1 1 calc GR . . . .
H17C H 0.5503 0.1070 0.0290 0.024 Uiso 1 1 calc GR . . . .
C18 C 0.60655(19) 0.38091(19) -0.20467(12) 0.0243(4) Uani 1 1 d . . . . .
H18A H 0.6729 0.3535 -0.2357 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.6009 0.4636 -0.2053 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.5346 0.3349 -0.2311 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.68328(18) 0.56412(15) 0.10022(12) 0.0201(3) Uani 1 1 d . . . . .
H19A H 0.6471 0.5515 0.1510 0.030 Uiso 1 1 calc GR . . . .
H19B H 0.6481 0.6274 0.0800 0.030 Uiso 1 1 calc GR . . . .
H19C H 0.7671 0.5855 0.1131 0.030 Uiso 1 1 calc GR . . . .
C20 C 0.72003(14) 0.07995(14) 0.27545(10) 0.0125(3) Uani 1 1 d . . . . .
C21 C 0.67877(15) 0.00620(15) 0.19941(11) 0.0153(3) Uani 1 1 d . . . . .
H21 H 0.6524 0.0391 0.1541 0.018 Uiso 1 1 calc R . . . .
C22 C 0.67566(17) -0.11462(15) 0.18882(12) 0.0196(3) Uani 1 1 d . . . . .
H22 H 0.6466 -0.1638 0.1369 0.023 Uiso 1 1 calc R . . . .
C23 C 0.71534(19) -0.16305(16) 0.25469(14) 0.0241(4) Uani 1 1 d . . . . .
H23 H 0.7126 -0.2456 0.2480 0.029 Uiso 1 1 calc R . . . .
C24 C 0.7588(2) -0.09098(17) 0.33012(13) 0.0240(4) Uani 1 1 d . . . . .
H24 H 0.7870 -0.1245 0.3747 0.029 Uiso 1 1 calc R . . . .
C25 C 0.76163(17) 0.03016(16) 0.34113(11) 0.0178(3) Uani 1 1 d . . . . .
H25 H 0.7916 0.0790 0.3930 0.021 Uiso 1 1 calc R . . . .
C26 C 0.75883(15) 0.29036(14) 0.39520(10) 0.0131(3) Uani 1 1 d . . . . .
C27 C 0.67558(16) 0.26507(16) 0.45021(11) 0.0175(3) Uani 1 1 d . . . . .
H27 H 0.6010 0.2274 0.4286 0.021 Uiso 1 1 calc R . . . .
C28 C 0.7027(2) 0.29543(18) 0.53635(12) 0.0239(4) Uani 1 1 d . . . . .
H28 H 0.6459 0.2802 0.5737 0.029 Uiso 1 1 calc R . . . .
C29 C 0.8126(2) 0.34796(18) 0.56786(12) 0.0271(4) Uani 1 1 d . . . . .
H29 H 0.8307 0.3683 0.6268 0.033 Uiso 1 1 calc R . . . .
C30 C 0.8956(2) 0.37087(18) 0.51423(12) 0.0260(4) Uani 1 1 d . . . . .
H30 H 0.9710 0.4058 0.5362 0.031 Uiso 1 1 calc R . . . .
C31 C 0.86910(17) 0.34278(15) 0.42762(11) 0.0176(3) Uani 1 1 d . . . . .
H31 H 0.9261 0.3594 0.3908 0.021 Uiso 1 1 calc R . . . .
C32 C 0.99878(14) 0.20246(15) 0.19944(11) 0.0137(3) Uani 1 1 d . . . . .
C33 C 1.04215(14) 0.32102(15) 0.20562(11) 0.0132(3) Uani 1 1 d . . . . .
C34 C 1.00808(14) 0.35348(15) 0.12753(11) 0.0132(3) Uani 1 1 d . . . . .
C35 C 0.94733(14) 0.25433(15) 0.07380(10) 0.0137(3) Uani 1 1 d . . . . .
C36 C 0.93750(14) 0.16011(14) 0.11840(11) 0.0139(3) Uani 1 1 d . . . . .
C37 C 1.02714(17) 0.12835(18) 0.26056(13) 0.0223(4) Uani 1 1 d . . . . .
H37A H 1.0424 0.1778 0.3169 0.034 Uiso 1 1 calc GR . . . .
H37B H 1.0965 0.0885 0.2445 0.034 Uiso 1 1 calc GR . . . .
H37C H 0.9612 0.0701 0.2604 0.034 Uiso 1 1 calc GR . . . .
C38 C 1.12571(16) 0.39192(18) 0.27307(12) 0.0210(3) Uani 1 1 d . . . . .
H38A H 1.1224 0.4751 0.2733 0.032 Uiso 1 1 calc GR . . . .
H38B H 1.2048 0.3706 0.2628 0.032 Uiso 1 1 calc GR . . . .
H38C H 1.1049 0.3767 0.3275 0.032 Uiso 1 1 calc GR . . . .
C39 C 1.04435(17) 0.46678(17) 0.10384(13) 0.0214(4) Uani 1 1 d . . . . .
H39A H 0.9809 0.4883 0.0694 0.032 Uiso 1 1 calc GR . . . .
H39B H 1.1138 0.4585 0.0718 0.032 Uiso 1 1 calc GR . . . .
H39C H 1.0622 0.5279 0.1547 0.032 Uiso 1 1 calc GR . . . .
C40 C 0.91216(16) 0.24661(19) -0.01643(11) 0.0213(4) Uani 1 1 d . . . . .
H40A H 0.8569 0.1774 -0.0370 0.032 Uiso 1 1 calc GR . . . .
H40B H 0.9813 0.2405 -0.0489 0.032 Uiso 1 1 calc GR . . . .
H40C H 0.8752 0.3169 -0.0227 0.032 Uiso 1 1 calc GR . . . .
C41 C 0.90347(17) 0.03385(16) 0.08211(14) 0.0230(4) Uani 1 1 d . . . . .
H41A H 0.8622 -0.0015 0.1230 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.9735 -0.0060 0.0684 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.8523 0.0260 0.0311 0.035 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.16714(8) 0.82521(8) 0.25415(6) 0.0607(2) Uani 1 1 d . . . . .
Cl2 Cl 0.07831(9) 0.93883(7) 0.41103(6) 0.05655(19) Uani 1 1 d . . . . .
C42 C 0.0476(2) 0.8390(2) 0.3154(2) 0.0417(6) Uani 1 1 d . . . . .
H42A H 0.0216 0.7615 0.3266 0.050 Uiso 1 1 calc R . . . .
H42B H -0.0174 0.8644 0.2836 0.050 Uiso 1 1 calc R . . . .
F1 F 0.19321(11) 0.24583(12) 0.01436(8) 0.0260(2) Uani 1 1 d . . . . .
F2 F 0.35771(12) 0.15611(12) 0.02780(10) 0.0333(3) Uani 1 1 d . . . . .
F3 F 0.31144(12) 0.29766(11) 0.13480(8) 0.0285(3) Uani 1 1 d . . . . .
F4 F 0.20348(11) 0.12083(11) 0.10356(8) 0.0261(2) Uani 1 1 d . . . . .
B B 0.26867(14) 0.20557(14) 0.07114(11) 0.0088(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir I 2.7251(8) . ?
Ir P 2.2695(7) . ?
Ir N2 2.1322(15) . ?
Ir C32 2.1972(17) . ?
Ir C33 2.2077(18) . ?
Ir C34 2.2382(17) . ?
Ir C35 2.2769(17) . ?
Ir C36 2.2240(17) . ?
P N1 1.7419(15) . ?
P C20 1.8237(18) . ?
P C26 1.8162(18) . ?
N1 C1 1.367(2) . ?
N1 C2 1.457(2) . ?
N2 C1 1.297(2) . ?
N2 C11 1.456(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(2) . ?
C2 C7 1.400(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.501(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.388(3) . ?
C5 C9 1.511(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(2) . ?
C7 C10 1.506(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.402(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.393(2) . ?
C12 C17 1.502(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 C15 1.389(2) . ?
C14 C18 1.512(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(2) . ?
C16 C19 1.502(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(2) . ?
C20 C25 1.404(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(2) . ?
C26 C31 1.395(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.422(2) . ?
C32 C36 1.440(2) . ?
C32 C37 1.493(2) . ?
C33 C34 1.448(2) . ?
C33 C38 1.489(2) . ?
C34 C35 1.414(2) . ?
C34 C39 1.494(2) . ?
C35 C36 1.445(2) . ?
C35 C40 1.490(2) . ?
C36 C41 1.491(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl1 C42 1.746(3) . ?
Cl2 C42 1.749(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
F1 B 1.416(2) . ?
F2 B 1.378(2) . ?
F3 B 1.375(2) . ?
F4 B 1.405(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Ir I 91.67(2) . . ?
P Ir C35 144.63(5) . . ?
N2 Ir I 89.73(4) . . ?
N2 Ir P 80.42(4) . . ?
N2 Ir C32 149.91(6) . . ?
N2 Ir C33 156.15(6) . . ?
N2 Ir C34 118.30(6) . . ?
N2 Ir C35 99.99(6) . . ?
N2 Ir C36 113.19(6) . . ?
C32 Ir I 120.22(5) . . ?
C32 Ir P 100.00(5) . . ?
C32 Ir C33 37.67(6) . . ?
C32 Ir C34 63.01(7) . . ?
C32 Ir C35 62.41(6) . . ?
C32 Ir C36 38.00(6) . . ?
C33 Ir I 88.18(4) . . ?
C33 Ir P 123.38(5) . . ?
C33 Ir C34 38.02(6) . . ?
C33 Ir C35 62.17(6) . . ?
C33 Ir C36 63.23(6) . . ?
C34 Ir I 90.58(5) . . ?
C34 Ir P 161.17(5) . . ?
C34 Ir C35 36.48(6) . . ?
C35 Ir I 123.64(5) . . ?
C36 Ir I 150.48(4) . . ?
C36 Ir P 109.68(5) . . ?
C36 Ir C34 62.68(6) . . ?
C36 Ir C35 37.42(6) . . ?
N1 P Ir 101.83(5) . . ?
N1 P C20 106.71(7) . . ?
N1 P C26 107.65(7) . . ?
C20 P Ir 117.02(5) . . ?
C26 P Ir 121.88(6) . . ?
C26 P C20 100.83(8) . . ?
C1 N1 P 115.22(11) . . ?
C1 N1 C2 119.26(13) . . ?
C2 N1 P 125.37(11) . . ?
C1 N2 Ir 118.76(11) . . ?
C1 N2 C11 115.80(13) . . ?
C11 N2 Ir 125.08(10) . . ?
N1 C1 H1 119.0 . . ?
N2 C1 N1 122.05(14) . . ?
N2 C1 H1 119.0 . . ?
C3 C2 N1 118.11(14) . . ?
C7 C2 N1 120.82(14) . . ?
C7 C2 C3 121.06(15) . . ?
C2 C3 C8 121.77(15) . . ?
C4 C3 C2 118.38(16) . . ?
C4 C3 C8 119.85(15) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.85(16) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C9 120.47(17) . . ?
C6 C5 C4 118.13(16) . . ?
C6 C5 C9 121.39(17) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.31(17) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C10 123.45(15) . . ?
C6 C7 C2 117.81(15) . . ?
C6 C7 C10 118.71(16) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 117.92(14) . . ?
C16 C11 N2 121.28(14) . . ?
C16 C11 C12 120.80(15) . . ?
C11 C12 C17 121.60(15) . . ?
C13 C12 C11 118.73(15) . . ?
C13 C12 C17 119.67(15) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.76(16) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C18 121.19(16) . . ?
C15 C14 C13 118.20(16) . . ?
C15 C14 C18 120.60(17) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.11(16) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C19 123.47(15) . . ?
C15 C16 C11 118.32(15) . . ?
C15 C16 C19 118.19(15) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P 119.04(13) . . ?
C21 C20 C25 118.78(16) . . ?
C25 C20 P 121.76(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.12(17) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.61(17) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.03(17) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.54(18) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.90(17) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P 121.56(13) . . ?
C31 C26 P 118.29(13) . . ?
C31 C26 C27 119.53(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.76(18) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.15(19) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.44(18) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.00(18) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 Ir 71.57(9) . . ?
C33 C32 C36 108.55(15) . . ?
C33 C32 C37 125.87(16) . . ?
C36 C32 Ir 72.01(9) . . ?
C36 C32 C37 124.96(16) . . ?
C37 C32 Ir 129.43(12) . . ?
C32 C33 Ir 70.77(9) . . ?
C32 C33 C34 107.72(14) . . ?
C32 C33 C38 125.94(16) . . ?
C34 C33 Ir 72.13(9) . . ?
C34 C33 C38 125.45(16) . . ?
C38 C33 Ir 131.03(12) . . ?
C33 C34 Ir 69.85(9) . . ?
C33 C34 C39 125.76(16) . . ?
C35 C34 Ir 73.25(9) . . ?
C35 C34 C33 108.04(15) . . ?
C35 C34 C39 125.75(16) . . ?
C39 C34 Ir 128.55(12) . . ?
C34 C35 Ir 70.27(9) . . ?
C34 C35 C36 108.57(15) . . ?
C34 C35 C40 124.63(17) . . ?
C36 C35 Ir 69.30(9) . . ?
C36 C35 C40 126.47(16) . . ?
C40 C35 Ir 131.43(12) . . ?
C32 C36 Ir 69.99(9) . . ?
C32 C36 C35 107.04(14) . . ?
C32 C36 C41 123.50(17) . . ?
C35 C36 Ir 73.28(9) . . ?
C35 C36 C41 127.20(17) . . ?
C41 C36 Ir 135.13(12) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl1 C42 Cl2 112.96(16) . . ?
Cl1 C42 H42A 109.0 . . ?
Cl1 C42 H42B 109.0 . . ?
Cl2 C42 H42A 109.0 . . ?
Cl2 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
F2 B F1 108.45(14) . . ?
F2 B F4 109.97(14) . . ?
F3 B F1 109.46(13) . . ?
F3 B F2 111.03(15) . . ?
F3 B F4 110.23(14) . . ?
F4 B F1 107.60(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir P N1 C1 12.89(12) . . . . ?
Ir P N1 C2 -162.59(12) . . . . ?
Ir P C20 C21 -57.30(15) . . . . ?
Ir P C20 C25 115.17(14) . . . . ?
Ir P C26 C27 167.71(12) . . . . ?
Ir P C26 C31 -21.36(16) . . . . ?
Ir N2 C1 N1 -3.2(2) . . . . ?
Ir N2 C11 C12 90.25(16) . . . . ?
Ir N2 C11 C16 -90.22(16) . . . . ?
Ir C32 C33 C34 -63.09(11) . . . . ?
Ir C32 C33 C38 127.28(17) . . . . ?
Ir C32 C36 C35 64.41(11) . . . . ?
Ir C32 C36 C41 -131.57(16) . . . . ?
Ir C33 C34 C35 -63.75(11) . . . . ?
Ir C33 C34 C39 123.63(17) . . . . ?
Ir C34 C35 C36 -58.90(11) . . . . ?
Ir C34 C35 C40 127.34(16) . . . . ?
Ir C35 C36 C32 -62.24(11) . . . . ?
Ir C35 C36 C41 134.51(17) . . . . ?
P N1 C1 N2 -7.6(2) . . . . ?
P N1 C2 C3 88.69(17) . . . . ?
P N1 C2 C7 -90.27(18) . . . . ?
P C20 C21 C22 174.35(14) . . . . ?
P C20 C25 C24 -173.84(15) . . . . ?
P C26 C27 C28 172.62(14) . . . . ?
P C26 C31 C30 -171.80(15) . . . . ?
N1 P C20 C21 55.87(15) . . . . ?
N1 P C20 C25 -131.67(14) . . . . ?
N1 P C26 C27 50.88(16) . . . . ?
N1 P C26 C31 -138.19(13) . . . . ?
N1 C2 C3 C4 -173.16(14) . . . . ?
N1 C2 C3 C8 5.8(2) . . . . ?
N1 C2 C7 C6 171.61(15) . . . . ?
N1 C2 C7 C10 -10.4(2) . . . . ?
N2 C11 C12 C13 -177.47(14) . . . . ?
N2 C11 C12 C17 2.2(2) . . . . ?
N2 C11 C16 C15 177.64(14) . . . . ?
N2 C11 C16 C19 -4.1(2) . . . . ?
C1 N1 C2 C3 -86.62(19) . . . . ?
C1 N1 C2 C7 94.42(19) . . . . ?
C1 N2 C11 C12 -82.83(18) . . . . ?
C1 N2 C11 C16 96.70(18) . . . . ?
C2 N1 C1 N2 168.17(14) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C7 C6 -7.3(2) . . . . ?
C3 C2 C7 C10 170.62(16) . . . . ?
C3 C4 C5 C6 -4.6(3) . . . . ?
C3 C4 C5 C9 176.77(17) . . . . ?
C4 C5 C6 C7 3.0(3) . . . . ?
C5 C6 C7 C2 2.9(3) . . . . ?
C5 C6 C7 C10 -175.18(17) . . . . ?
C7 C2 C3 C4 5.8(2) . . . . ?
C7 C2 C3 C8 -175.26(15) . . . . ?
C8 C3 C4 C5 -178.63(16) . . . . ?
C9 C5 C6 C7 -178.42(17) . . . . ?
C11 N2 C1 N1 170.32(14) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C11 C16 C15 -2.8(2) . . . . ?
C12 C11 C16 C19 175.37(16) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C12 C13 C14 C18 179.20(17) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C14 C15 C16 C19 -177.90(17) . . . . ?
C16 C11 C12 C13 3.0(2) . . . . ?
C16 C11 C12 C17 -177.36(15) . . . . ?
C17 C12 C13 C14 179.64(16) . . . . ?
C18 C14 C15 C16 -179.04(17) . . . . ?
C20 P N1 C1 -110.30(12) . . . . ?
C20 P N1 C2 74.22(14) . . . . ?
C20 P C26 C27 -60.72(15) . . . . ?
C20 P C26 C31 110.21(14) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C20 C25 C24 -1.3(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C25 C20 C21 C22 1.7(3) . . . . ?
C26 P N1 C1 142.16(12) . . . . ?
C26 P N1 C2 -33.32(15) . . . . ?
C26 P C20 C21 168.18(14) . . . . ?
C26 P C20 C25 -19.35(16) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C27 C26 C31 C30 -0.7(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C31 C26 C27 C28 1.8(3) . . . . ?
C32 C33 C34 Ir 62.20(11) . . . . ?
C32 C33 C34 C35 -1.55(18) . . . . ?
C32 C33 C34 C39 -174.17(16) . . . . ?
C33 C32 C36 Ir -62.64(11) . . . . ?
C33 C32 C36 C35 1.77(18) . . . . ?
C33 C32 C36 C41 165.79(15) . . . . ?
C33 C34 C35 Ir 61.56(11) . . . . ?
C33 C34 C35 C36 2.66(18) . . . . ?
C33 C34 C35 C40 -171.10(15) . . . . ?
C34 C35 C36 Ir 59.49(11) . . . . ?
C34 C35 C36 C32 -2.75(18) . . . . ?
C34 C35 C36 C41 -166.00(16) . . . . ?
C36 C32 C33 Ir 62.92(11) . . . . ?
C36 C32 C33 C34 -0.17(18) . . . . ?
C36 C32 C33 C38 -169.80(16) . . . . ?
C37 C32 C33 Ir -125.82(17) . . . . ?
C37 C32 C33 C34 171.10(16) . . . . ?
C37 C32 C33 C38 1.5(3) . . . . ?
C37 C32 C36 Ir 126.00(17) . . . . ?
C37 C32 C36 C35 -169.59(15) . . . . ?
C37 C32 C36 C41 -5.6(3) . . . . ?
C38 C33 C34 Ir -128.10(17) . . . . ?
C38 C33 C34 C35 168.15(16) . . . . ?
C38 C33 C34 C39 -4.5(3) . . . . ?
C39 C34 C35 Ir -125.83(17) . . . . ?
C39 C34 C35 C36 175.28(16) . . . . ?
C39 C34 C35 C40 1.5(3) . . . . ?
C40 C35 C36 Ir -126.89(17) . . . . ?
C40 C35 C36 C32 170.87(15) . . . . ?
C40 C35 C36 C41 7.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2

# SQUEEZE RESULTS (Version = 140116)                                            
# Ref.: P. v. d. Sluis, A. L. Spek,  Acta Cryst. 1990, A46, 194.                
# Note: Data are Listed for all Voids in the P1 Unit Cell                       
# i.e. Centre of Gravity, Solvent Accessible Volume,                            
# Recovered number of Electrons in the Void and                                 
# Details about the Squeezed Material                                           
loop_                                                                           
  _platon_squeeze_void_nr                                                       
  _platon_squeeze_void_average_x                                                
  _platon_squeeze_void_average_y                                                
  _platon_squeeze_void_average_z                                                
  _platon_squeeze_void_volume                                                   
  _platon_squeeze_void_count_electrons                                          
  _platon_squeeze_void_content                                                  
   1  0.500 -0.000  0.500       128        41 'methylene chloride'                               
_platon_squeeze_void_probe_radius                  1.20                         
_platon_squeeze_details                           ?    

#==end==


data_ga_tro132
_audit_creation_date             2016-01-26
_audit_update_record             '26.01.2016 18:11:04 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_tro132
_audit_block_refno               2416
_audit_block_usercomment         trvvsi37


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H35 N P Pd, C F3 O3 S'
_chemical_formula_sum            'C30 H35 F3 N O3 P Pd S'
_chemical_formula_weight         684.02
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P b c a'
_symmetry_int_tables_number      61

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.413(9)
_cell_length_b                   17.673(8)
_cell_length_c                   19.974(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6147(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6717

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.933
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5102
_reflns_number_total             6277
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0174P)²+26.9701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-F1 \\sim C30-F2 \\sim C30-F3
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 S-O1 \\sim S-O2 \\sim S-O3
 with sigma of 0.02
 O1-O2 \\sim O1-O3 \\sim O2-O3
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.28608(2) 0.46279(2) 0.74868(2) 0.01160(7) Uani 1 1 d . . . . .
P P 0.31148(5) 0.47221(5) 0.86038(4) 0.01438(17) Uani 1 1 d . . . . .
N N 0.32290(15) 0.57634(14) 0.74937(13) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.35947(18) 0.60220(19) 0.80008(17) 0.0165(6) Uani 1 1 d . . . . .
H1 H 0.373(2) 0.649(2) 0.8001(19) 0.020 Uiso 1 1 d R . . . .
C2 C 0.38264(18) 0.55267(18) 0.85795(16) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.3900(2) 0.5969(2) 0.92351(17) 0.0218(7) Uani 1 1 d . . . . .
H3A H 0.3397 0.6170 0.9364 0.033 Uiso 1 1 calc GR . . . .
H3B H 0.4261 0.6389 0.9173 0.033 Uiso 1 1 calc GR . . . .
H3C H 0.4091 0.5633 0.9588 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.46228(18) 0.5207(2) 0.83849(18) 0.0222(7) Uani 1 1 d . . . . .
H4A H 0.4840 0.4931 0.8766 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.4965 0.5624 0.8262 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.4567 0.4862 0.8003 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.30925(19) 0.62532(17) 0.69290(16) 0.0161(6) Uani 1 1 d . . . . .
C6 C 0.23492(19) 0.65341(19) 0.68292(16) 0.0179(7) Uani 1 1 d . . . . .
C7 C 0.2225(2) 0.69851(19) 0.62690(17) 0.0213(7) Uani 1 1 d . . . . .
H7 H 0.1727 0.7188 0.6195 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2803(2) 0.71479(19) 0.58148(17) 0.0221(7) Uani 1 1 d . . . . .
C9 C 0.3530(2) 0.6848(2) 0.59289(18) 0.0231(7) Uani 1 1 d . . . . .
H9 H 0.3930 0.6955 0.5619 0.028 Uiso 1 1 calc R . . . .
C10 C 0.36907(19) 0.63949(19) 0.64836(17) 0.0187(7) Uani 1 1 d . . . . .
C11 C 0.1712(2) 0.6373(2) 0.73137(19) 0.0266(8) Uani 1 1 d . . . . .
H11A H 0.1740 0.5844 0.7458 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.1216 0.6466 0.7096 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.1762 0.6705 0.7704 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.2648(3) 0.7637(2) 0.52140(19) 0.0327(9) Uani 1 1 d . . . . .
H12A H 0.2181 0.7462 0.4989 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.3083 0.7605 0.4903 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.2580 0.8163 0.5358 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.4478(2) 0.6055(2) 0.65878(18) 0.0247(8) Uani 1 1 d . . . . .
H13A H 0.4738 0.6318 0.6955 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.4781 0.6109 0.6177 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.4427 0.5517 0.6699 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.36266(18) 0.40030(18) 0.90648(16) 0.0160(6) Uani 1 1 d . . . . .
C15 C 0.40176(19) 0.34572(19) 0.86963(18) 0.0203(7) Uani 1 1 d . . . . .
H15 H 0.3946 0.3425 0.8226 0.024 Uiso 1 1 calc R . . . .
C16 C 0.4516(2) 0.2957(2) 0.90190(19) 0.0229(7) Uani 1 1 d . . . . .
H16 H 0.4793 0.2592 0.8767 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4607(2) 0.2993(2) 0.97085(19) 0.0239(8) Uani 1 1 d . . . . .
H17 H 0.4942 0.2648 0.9928 0.029 Uiso 1 1 calc R . . . .
C18 C 0.42133(19) 0.3529(2) 1.00772(18) 0.0223(7) Uani 1 1 d . . . . .
H18 H 0.4276 0.3549 1.0549 0.027 Uiso 1 1 calc R . . . .
C19 C 0.37268(19) 0.4036(2) 0.97607(17) 0.0194(7) Uani 1 1 d . . . . .
H19 H 0.3461 0.4407 1.0015 0.023 Uiso 1 1 calc R . . . .
C20 C 0.23247(18) 0.50402(19) 0.91236(16) 0.0172(7) Uani 1 1 d . . . . .
C21 C 0.20288(19) 0.57721(19) 0.90283(17) 0.0196(7) Uani 1 1 d . . . . .
H21 H 0.2267 0.6103 0.8716 0.024 Uiso 1 1 calc R . . . .
C22 C 0.1396(2) 0.6016(2) 0.93828(19) 0.0241(8) Uani 1 1 d . . . . .
H22 H 0.1200 0.6511 0.9311 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1045(2) 0.5542(2) 0.98421(18) 0.0262(8) Uani 1 1 d . . . . .
H23 H 0.0611 0.5713 1.0088 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1326(2) 0.4820(2) 0.99427(17) 0.0236(8) Uani 1 1 d . . . . .
H24 H 0.1084 0.4494 1.0257 0.028 Uiso 1 1 calc R . . . .
C25 C 0.19623(19) 0.4569(2) 0.95850(16) 0.0189(7) Uani 1 1 d . . . . .
H25 H 0.2152 0.4071 0.9656 0.023 Uiso 1 1 calc R . . . .
C26 C 0.2238(2) 0.3944(2) 0.67575(16) 0.0196(7) Uani 1 1 d . . . . .
C27 C 0.2788(2) 0.4363(2) 0.64203(17) 0.0235(8) Uani 1 1 d . . . . .
H27A H 0.330(3) 0.417(2) 0.640(2) 0.028 Uiso 1 1 d R . . . .
H27B H 0.263(3) 0.471(2) 0.618(2) 0.028 Uiso 1 1 d R . . . .
C28 C 0.2505(2) 0.3503(2) 0.73044(18) 0.0213(7) Uani 1 1 d . . . . .
H28A H 0.296(2) 0.325(2) 0.723(2) 0.026 Uiso 1 1 d R . . . .
H28B H 0.215(2) 0.327(2) 0.758(2) 0.026 Uiso 1 1 d R . . . .
C29 C 0.1393(2) 0.4074(2) 0.66437(19) 0.0275(8) Uani 1 1 d . . . . .
H29A H 0.1119 0.4037 0.7071 0.041 Uiso 1 1 calc GR . . . .
H29B H 0.1195 0.3691 0.6334 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.1315 0.4579 0.6452 0.041 Uiso 1 1 calc GR . . . .
S S 0.50015(5) 0.28389(5) 0.68942(4) 0.01905(17) Uani 1 1 d D . . . .
F1 F 0.63038(12) 0.30321(15) 0.62587(13) 0.0397(6) Uani 1 1 d D . . . .
F2 F 0.58030(15) 0.40607(13) 0.66313(12) 0.0401(6) Uani 1 1 d D . . . .
F3 F 0.53312(14) 0.35166(15) 0.57606(11) 0.0391(6) Uani 1 1 d D . . . .
O1 O 0.48668(15) 0.21693(15) 0.64944(13) 0.0294(6) Uani 1 1 d D . . . .
O2 O 0.43515(16) 0.33269(17) 0.69798(15) 0.0387(7) Uani 1 1 d D . . . .
O3 O 0.54517(16) 0.27084(15) 0.74826(13) 0.0293(6) Uani 1 1 d D . . . .
C30 C 0.5641(2) 0.3395(2) 0.63608(18) 0.0250(8) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P 2.2806(14) . ?
Pd N 2.107(3) . ?
Pd C26 2.181(3) . ?
Pd C27 2.185(4) . ?
Pd C28 2.114(4) . ?
P C2 1.887(3) . ?
P C14 1.805(3) . ?
P C20 1.813(3) . ?
N C1 1.281(4) . ?
N C5 1.441(4) . ?
C1 H1 0.86(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.531(5) . ?
C2 C4 1.547(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.401(5) . ?
C5 C10 1.393(5) . ?
C6 C7 1.391(5) . ?
C6 C11 1.500(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(5) . ?
C8 C9 1.391(5) . ?
C8 C12 1.504(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(5) . ?
C10 C13 1.512(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(5) . ?
C14 C19 1.402(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(5) . ?
C20 C25 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 C28 1.421(5) . ?
C26 C29 1.506(5) . ?
C27 H27A 0.95(4) . ?
C27 H27B 0.83(4) . ?
C28 H28A 0.92(4) . ?
C28 H28B 0.92(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
S O1 1.447(3) . ?
S O2 1.433(3) . ?
S O3 1.431(3) . ?
S C30 1.828(4) . ?
F1 C30 1.336(4) . ?
F2 C30 1.324(4) . ?
F3 C30 1.332(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Pd P 82.24(8) . . ?
N Pd C26 133.09(12) . . ?
N Pd C27 103.18(13) . . ?
N Pd C28 170.44(12) . . ?
C26 Pd P 142.21(10) . . ?
C26 Pd C27 36.99(14) . . ?
C27 Pd P 168.77(11) . . ?
C28 Pd P 107.10(10) . . ?
C28 Pd C26 38.60(13) . . ?
C28 Pd C27 67.27(15) . . ?
C2 P Pd 99.04(11) . . ?
C14 P Pd 122.92(11) . . ?
C14 P C2 102.68(15) . . ?
C14 P C20 107.51(16) . . ?
C20 P Pd 115.84(11) . . ?
C20 P C2 106.22(15) . . ?
C1 N Pd 119.8(2) . . ?
C1 N C5 119.1(3) . . ?
C5 N Pd 121.1(2) . . ?
N C1 H1 119(3) . . ?
N C1 C2 122.2(3) . . ?
C2 C1 H1 119(3) . . ?
C1 C2 P 106.4(2) . . ?
C1 C2 C3 112.5(3) . . ?
C1 C2 C4 105.1(3) . . ?
C3 C2 P 114.7(2) . . ?
C3 C2 C4 109.0(3) . . ?
C4 C2 P 108.6(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N 118.5(3) . . ?
C10 C5 N 119.0(3) . . ?
C10 C5 C6 122.4(3) . . ?
C5 C6 C11 121.7(3) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 C11 120.8(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C12 120.7(3) . . ?
C9 C8 C12 120.9(3) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(3) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C9 117.4(3) . . ?
C5 C10 C13 121.3(3) . . ?
C9 C10 C13 121.3(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P 117.4(3) . . ?
C15 C14 C19 119.5(3) . . ?
C19 C14 P 122.5(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P 119.1(3) . . ?
C25 C20 P 122.5(3) . . ?
C25 C20 C21 118.3(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 Pd 71.6(2) . . ?
C27 C26 C28 116.2(3) . . ?
C27 C26 C29 121.4(3) . . ?
C28 C26 Pd 68.15(19) . . ?
C28 C26 C29 121.3(3) . . ?
C29 C26 Pd 120.2(2) . . ?
Pd C27 H27A 94(2) . . ?
Pd C27 H27B 116(3) . . ?
C26 C27 Pd 71.4(2) . . ?
C26 C27 H27A 118(3) . . ?
C26 C27 H27B 117(3) . . ?
H27A C27 H27B 123(4) . . ?
Pd C28 H28A 103(3) . . ?
Pd C28 H28B 121(3) . . ?
C26 C28 Pd 73.2(2) . . ?
C26 C28 H28A 115(3) . . ?
C26 C28 H28B 119(3) . . ?
H28A C28 H28B 117(4) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 S C30 102.54(16) . . ?
O2 S O1 115.46(18) . . ?
O2 S C30 103.11(18) . . ?
O3 S O1 114.22(17) . . ?
O3 S O2 115.57(18) . . ?
O3 S C30 103.39(16) . . ?
F1 C30 S 110.9(3) . . ?
F2 C30 S 111.7(3) . . ?
F2 C30 F1 107.8(3) . . ?
F2 C30 F3 108.1(3) . . ?
F3 C30 S 111.4(2) . . ?
F3 C30 F1 106.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd P C2 C1 31.8(2) . . . . ?
Pd P C2 C3 156.9(2) . . . . ?
Pd P C2 C4 -80.8(2) . . . . ?
Pd P C14 C15 14.0(3) . . . . ?
Pd P C14 C19 -174.8(2) . . . . ?
Pd P C20 C21 -63.7(3) . . . . ?
Pd P C20 C25 111.8(3) . . . . ?
Pd N C1 C2 4.6(4) . . . . ?
Pd N C5 C6 75.3(3) . . . . ?
Pd N C5 C10 -101.1(3) . . . . ?
P C14 C15 C16 170.3(3) . . . . ?
P C14 C19 C18 -171.0(3) . . . . ?
P C20 C21 C22 175.7(3) . . . . ?
P C20 C25 C24 -175.8(3) . . . . ?
N C1 C2 P -26.6(4) . . . . ?
N C1 C2 C3 -153.1(3) . . . . ?
N C1 C2 C4 88.5(4) . . . . ?
N C5 C6 C7 -177.9(3) . . . . ?
N C5 C6 C11 3.5(5) . . . . ?
N C5 C10 C9 177.6(3) . . . . ?
N C5 C10 C13 -0.9(5) . . . . ?
C1 N C5 C6 -106.2(4) . . . . ?
C1 N C5 C10 77.4(4) . . . . ?
C2 P C14 C15 -95.7(3) . . . . ?
C2 P C14 C19 75.5(3) . . . . ?
C2 P C20 C21 45.1(3) . . . . ?
C2 P C20 C25 -139.4(3) . . . . ?
C5 N C1 C2 -173.9(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C5 C10 C9 1.3(5) . . . . ?
C6 C5 C10 C13 -177.2(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C6 C7 C8 C12 180.0(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C5 -0.4(5) . . . . ?
C8 C9 C10 C13 178.1(3) . . . . ?
C10 C5 C6 C7 -1.6(5) . . . . ?
C10 C5 C6 C11 179.8(3) . . . . ?
C11 C6 C7 C8 179.6(3) . . . . ?
C12 C8 C9 C10 179.7(3) . . . . ?
C14 P C2 C1 158.7(2) . . . . ?
C14 P C2 C3 -76.3(3) . . . . ?
C14 P C2 C4 46.0(3) . . . . ?
C14 P C20 C21 154.5(3) . . . . ?
C14 P C20 C25 -30.0(3) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C15 C14 C19 C18 0.1(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C20 P C2 C1 -88.6(2) . . . . ?
C20 P C2 C3 36.5(3) . . . . ?
C20 P C2 C4 158.8(2) . . . . ?
C20 P C14 C15 152.5(3) . . . . ?
C20 P C14 C19 -36.3(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C20 0.1(5) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C27 C26 C28 Pd 54.9(3) . . . . ?
C28 C26 C27 Pd -53.1(3) . . . . ?
C29 C26 C27 Pd 114.7(3) . . . . ?
C29 C26 C28 Pd -112.9(3) . . . . ?
O1 S C30 F1 -63.0(3) . . . . ?
O1 S C30 F2 176.8(3) . . . . ?
O1 S C30 F3 55.9(3) . . . . ?
O2 S C30 F1 176.8(3) . . . . ?
O2 S C30 F2 56.6(3) . . . . ?
O2 S C30 F3 -64.4(3) . . . . ?
O3 S C30 F1 56.0(3) . . . . ?
O3 S C30 F2 -64.1(3) . . . . ?
O3 S C30 F3 174.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_tro131
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 18:36:13 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_tro131
_audit_block_refno               2401
_audit_block_usercomment         trvvsi38


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H40 N P Rh, B F4'
_chemical_formula_sum            'C33 H40 B F4 N P Rh'
_chemical_formula_weight         671.35
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.941(5)
_cell_length_b                   12.948(6)
_cell_length_c                   19.111(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.643(10)
_cell_angle_gamma                90
_cell_volume                     3068(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.8050

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.547
_diffrn_reflns_theta_min         1.926
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9691
_reflns_number_total             10718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         10718
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0268P)²+2.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B-F1 \\sim B-F2 \\sim B-F3 \\sim B-F4
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.22192(2) 0.21137(2) 0.41247(2) 0.01038(3) Uani 1 1 d . . . . .
P P 0.23519(2) 0.17526(2) 0.53031(2) 0.01229(5) Uani 1 1 d . . . . .
N N 0.37335(8) 0.28052(7) 0.46121(5) 0.01185(16) Uani 1 1 d . . . . .
C1 C 0.42232(10) 0.26835(9) 0.52931(6) 0.01381(19) Uani 1 1 d . . . . .
H1 H 0.4877(14) 0.3007(13) 0.5506(10) 0.017 Uiso 1 1 d R . . . .
C2 C 0.38252(10) 0.19503(9) 0.57660(6) 0.01402(19) Uani 1 1 d . . . . .
C3 C 0.44147(10) 0.09192(9) 0.57230(7) 0.0183(2) Uani 1 1 d . . . . .
H3A H 0.4247 0.0416 0.6058 0.028 Uiso 1 1 calc GR . . . .
H3B H 0.5195 0.1039 0.5861 0.028 Uiso 1 1 calc GR . . . .
H3C H 0.4175 0.0651 0.5223 0.028 Uiso 1 1 calc GR . . . .
C4 C 0.41144(12) 0.23049(11) 0.65632(7) 0.0215(2) Uani 1 1 d . . . . .
H4A H 0.3738 0.2952 0.6595 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.4895 0.2415 0.6747 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.3896 0.1775 0.6858 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.42797(9) 0.34092(9) 0.41902(6) 0.01261(19) Uani 1 1 d . . . . .
C6 C 0.50321(9) 0.29058(9) 0.39094(7) 0.01404(19) Uani 1 1 d . . . . .
C7 C 0.54839(10) 0.34607(10) 0.34457(7) 0.0168(2) Uani 1 1 d . . . . .
H7 H 0.6002 0.3134 0.3254 0.020 Uiso 1 1 calc R . . . .
C8 C 0.51974(10) 0.44814(10) 0.32558(7) 0.0169(2) Uani 1 1 d . . . . .
C9 C 0.44558(10) 0.49617(9) 0.35555(7) 0.0169(2) Uani 1 1 d . . . . .
H9 H 0.4262 0.5660 0.3433 0.020 Uiso 1 1 calc R . . . .
C10 C 0.39907(10) 0.44401(9) 0.40311(6) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.53308(10) 0.17946(10) 0.40948(7) 0.0192(2) Uani 1 1 d . . . . .
H11A H 0.5776 0.1746 0.4604 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.5738 0.1530 0.3772 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.4674 0.1384 0.4029 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.56768(13) 0.50395(11) 0.27306(8) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.6378 0.5330 0.2998 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.5192 0.5597 0.2491 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.5773 0.4554 0.2361 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.31989(11) 0.49703(10) 0.43550(8) 0.0209(2) Uani 1 1 d . . . . .
H13A H 0.2568 0.4525 0.4302 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.2971 0.5625 0.4100 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.3542 0.5106 0.4874 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.20748(10) 0.05258(10) 0.56658(7) 0.0175(2) Uani 1 1 d . . . . .
C15 C 0.20326(10) -0.03687(10) 0.52524(8) 0.0218(2) Uani 1 1 d . . . . .
H15 H 0.2042 -0.0324 0.4758 0.026 Uiso 1 1 calc R . . . .
C16 C 0.19760(11) -0.13310(11) 0.55696(11) 0.0323(4) Uani 1 1 d . . . . .
H16 H 0.1935 -0.1941 0.5287 0.039 Uiso 1 1 calc R . . . .
C17 C 0.19797(12) -0.14002(13) 0.62926(12) 0.0382(4) Uani 1 1 d . . . . .
H17 H 0.1961 -0.2059 0.6508 0.046 Uiso 1 1 calc R . . . .
C18 C 0.20110(12) -0.05175(14) 0.67035(10) 0.0346(4) Uani 1 1 d . . . . .
H18 H 0.2003 -0.0571 0.7198 0.042 Uiso 1 1 calc R . . . .
C19 C 0.20543(11) 0.04494(12) 0.63956(8) 0.0247(3) Uani 1 1 d . . . . .
H19 H 0.2070 0.1056 0.6678 0.030 Uiso 1 1 calc R . . . .
C20 C 0.15771(11) 0.27134(10) 0.56315(6) 0.0174(2) Uani 1 1 d . . . . .
C21 C 0.05748(11) 0.24528(12) 0.57244(7) 0.0226(3) Uani 1 1 d . . . . .
H21 H 0.0364 0.1749 0.5712 0.027 Uiso 1 1 calc R . . . .
C22 C -0.01160(13) 0.32262(14) 0.58348(8) 0.0300(3) Uani 1 1 d . . . . .
H22 H -0.0793 0.3046 0.5902 0.036 Uiso 1 1 calc R . . . .
C23 C 0.01833(14) 0.42471(14) 0.58469(8) 0.0338(4) Uani 1 1 d . . . . .
H23 H -0.0293 0.4770 0.5915 0.041 Uiso 1 1 calc R . . . .
C24 C 0.11764(15) 0.45171(12) 0.57596(8) 0.0307(3) Uani 1 1 d . . . . .
H24 H 0.1381 0.5223 0.5774 0.037 Uiso 1 1 calc R . . . .
C25 C 0.18733(12) 0.37548(10) 0.56513(7) 0.0222(3) Uani 1 1 d . . . . .
H25 H 0.2552 0.3942 0.5591 0.027 Uiso 1 1 calc R . . . .
C26 C 0.24433(10) 0.19598(11) 0.30155(6) 0.0174(2) Uani 1 1 d . . . . .
H26 H 0.3190(15) 0.1967(14) 0.3120(10) 0.021 Uiso 1 1 d R . . . .
C27 C 0.19415(10) 0.28888(10) 0.30202(7) 0.0172(2) Uani 1 1 d . . . . .
H27 H 0.2397(15) 0.3486(14) 0.3149(10) 0.021 Uiso 1 1 d R . . . .
C28 C 0.07512(10) 0.30944(11) 0.26852(7) 0.0209(2) Uani 1 1 d . . . . .
H28A H 0.0459 0.2595 0.2285 0.025 Uiso 1 1 calc R . . . .
H28B H 0.0654 0.3797 0.2473 0.025 Uiso 1 1 calc R . . . .
C29 C 0.01192(11) 0.30024(12) 0.32477(8) 0.0231(3) Uani 1 1 d . . . . .
H29A H 0.0190 0.3657 0.3525 0.028 Uiso 1 1 calc R . . . .
H29B H -0.0654 0.2904 0.2987 0.028 Uiso 1 1 calc R . . . .
C30 C 0.04910(10) 0.21234(11) 0.37788(7) 0.0198(2) Uani 1 1 d . . . . .
H30 H 0.0266(16) 0.2182(14) 0.4206(11) 0.024 Uiso 1 1 d R . . . .
C31 C 0.08299(10) 0.11507(11) 0.36250(7) 0.0202(2) Uani 1 1 d . . . . .
H31 H 0.0833(15) 0.0636(15) 0.3963(10) 0.024 Uiso 1 1 d R . . . .
C32 C 0.08328(11) 0.07686(11) 0.28746(8) 0.0227(2) Uani 1 1 d . . . . .
H32A H 0.0257 0.1127 0.2499 0.027 Uiso 1 1 calc R . . . .
H32B H 0.0671 0.0020 0.2838 0.027 Uiso 1 1 calc R . . . .
C33 C 0.19168(11) 0.09551(12) 0.27218(8) 0.0241(3) Uani 1 1 d . . . . .
H33A H 0.2413 0.0383 0.2939 0.029 Uiso 1 1 calc R . . . .
H33B H 0.1804 0.0939 0.2187 0.029 Uiso 1 1 calc R . . . .
F1 F 0.81149(8) 0.30947(7) 0.68431(5) 0.02812(18) Uani 1 1 d D . . . .
F2 F 0.66682(10) 0.24286(10) 0.60019(9) 0.0680(5) Uani 1 1 d D . . . .
F3 F 0.71879(14) 0.17909(12) 0.71691(9) 0.0684(4) Uani 1 1 d D . . . .
F4 F 0.81815(11) 0.14929(9) 0.63993(7) 0.0498(3) Uani 1 1 d D . . . .
B B 0.75243(13) 0.22012(12) 0.66103(9) 0.0238(3) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh P 2.2580(10) . ?
Rh N 2.1128(12) . ?
Rh C26 2.2294(15) . ?
Rh C27 2.2711(14) . ?
Rh C30 2.1429(15) . ?
Rh C31 2.1714(14) . ?
P C2 1.8752(14) . ?
P C14 1.8096(14) . ?
P C20 1.8186(13) . ?
N C1 1.2838(15) . ?
N C5 1.4449(15) . ?
C1 H1 0.927(18) . ?
C1 C2 1.5000(17) . ?
C2 C3 1.5516(18) . ?
C2 C4 1.5315(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.4000(17) . ?
C5 C10 1.3961(17) . ?
C6 C7 1.3929(17) . ?
C6 C11 1.5056(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3924(19) . ?
C8 C9 1.3968(18) . ?
C8 C12 1.5069(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3991(17) . ?
C10 C13 1.5059(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3942(19) . ?
C14 C19 1.4061(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(2) . ?
C20 C25 1.399(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.929(19) . ?
C26 C27 1.3682(19) . ?
C26 C33 1.501(2) . ?
C27 H27 0.961(19) . ?
C27 C28 1.5127(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.531(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(2) . ?
C30 H30 0.94(2) . ?
C30 C31 1.392(2) . ?
C31 H31 0.927(19) . ?
C31 C32 1.518(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
F1 B 1.3878(18) . ?
F2 B 1.3885(19) . ?
F3 B 1.371(2) . ?
F4 B 1.387(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Rh C27 164.82(4) . . ?
N Rh P 81.49(3) . . ?
N Rh C26 95.75(5) . . ?
N Rh C27 95.87(4) . . ?
N Rh C30 152.60(5) . . ?
N Rh C31 169.66(5) . . ?
C26 Rh P 159.47(4) . . ?
C26 Rh C27 35.38(5) . . ?
C30 Rh P 94.79(4) . . ?
C30 Rh C26 96.65(5) . . ?
C30 Rh C27 80.64(5) . . ?
C30 Rh C31 37.65(6) . . ?
C31 Rh P 97.86(4) . . ?
C31 Rh C26 81.22(5) . . ?
C31 Rh C27 87.38(5) . . ?
C2 P Rh 102.64(4) . . ?
C14 P Rh 126.65(4) . . ?
C14 P C2 103.03(6) . . ?
C14 P C20 106.20(7) . . ?
C20 P Rh 108.10(4) . . ?
C20 P C2 109.29(6) . . ?
C1 N Rh 121.41(8) . . ?
C1 N C5 116.99(10) . . ?
C5 N Rh 121.57(8) . . ?
N C1 H1 120.9(11) . . ?
N C1 C2 122.24(11) . . ?
C2 C1 H1 116.7(11) . . ?
C1 C2 P 106.28(8) . . ?
C1 C2 C3 104.71(10) . . ?
C1 C2 C4 112.41(10) . . ?
C3 C2 P 107.85(8) . . ?
C4 C2 P 115.84(9) . . ?
C4 C2 C3 109.08(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N 117.83(10) . . ?
C10 C5 N 119.72(10) . . ?
C10 C5 C6 122.28(11) . . ?
C5 C6 C11 120.97(11) . . ?
C7 C6 C5 117.93(11) . . ?
C7 C6 C11 121.09(11) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.77(11) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 118.59(11) . . ?
C7 C8 C12 119.94(12) . . ?
C9 C8 C12 121.46(12) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.70(11) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 117.70(11) . . ?
C5 C10 C13 121.18(11) . . ?
C9 C10 C13 121.12(11) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P 119.48(10) . . ?
C15 C14 C19 119.65(12) . . ?
C19 C14 P 120.25(11) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.58(15) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.38(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.38(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.16(16) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.83(15) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P 120.09(11) . . ?
C25 C20 P 119.65(11) . . ?
C25 C20 C21 119.03(12) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.15(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.10(16) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.41(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.08(16) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.22(15) . . ?
C24 C25 H25 119.9 . . ?
Rh C26 H26 101.9(12) . . ?
C27 C26 Rh 73.97(7) . . ?
C27 C26 H26 117.1(11) . . ?
C27 C26 C33 126.80(12) . . ?
C33 C26 Rh 105.32(9) . . ?
C33 C26 H26 114.9(11) . . ?
Rh C27 H27 101.2(11) . . ?
C26 C27 Rh 70.64(7) . . ?
C26 C27 H27 116.9(11) . . ?
C26 C27 C28 125.42(12) . . ?
C28 C27 Rh 110.00(8) . . ?
C28 C27 H27 116.3(11) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C29 111.91(11) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.55(11) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
Rh C30 H30 106.7(12) . . ?
C29 C30 Rh 108.39(9) . . ?
C29 C30 H30 113.7(11) . . ?
C31 C30 Rh 72.29(7) . . ?
C31 C30 C29 126.82(12) . . ?
C31 C30 H30 116.7(11) . . ?
Rh C31 H31 105.5(12) . . ?
C30 C31 Rh 70.06(8) . . ?
C30 C31 H31 116.2(12) . . ?
C30 C31 C32 125.48(12) . . ?
C32 C31 Rh 112.14(9) . . ?
C32 C31 H31 115.0(12) . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 112.26(10) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C26 C33 C32 114.07(11) . . ?
C26 C33 H33A 108.7 . . ?
C26 C33 H33B 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
F1 B F2 109.01(13) . . ?
F3 B F1 110.00(15) . . ?
F3 B F2 112.30(16) . . ?
F3 B F4 109.17(14) . . ?
F4 B F1 108.50(13) . . ?
F4 B F2 107.78(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh P C2 C1 24.52(8) . . . . ?
Rh P C2 C3 -87.31(8) . . . . ?
Rh P C2 C4 150.18(8) . . . . ?
Rh P C14 C15 17.43(13) . . . . ?
Rh P C14 C19 -171.58(9) . . . . ?
Rh P C20 C21 104.94(10) . . . . ?
Rh P C20 C25 -62.29(11) . . . . ?
Rh N C1 C2 7.38(16) . . . . ?
Rh N C5 C6 -93.67(11) . . . . ?
Rh N C5 C10 81.68(12) . . . . ?
Rh C26 C27 C28 -101.24(12) . . . . ?
Rh C26 C33 C32 42.36(13) . . . . ?
Rh C27 C28 C29 15.34(14) . . . . ?
Rh C30 C31 C32 -103.52(12) . . . . ?
Rh C31 C32 C33 12.28(15) . . . . ?
P C14 C15 C16 170.73(10) . . . . ?
P C14 C19 C18 -169.87(11) . . . . ?
P C20 C21 C22 -167.29(10) . . . . ?
P C20 C25 C24 167.16(10) . . . . ?
N C1 C2 P -22.33(14) . . . . ?
N C1 C2 C3 91.67(13) . . . . ?
N C1 C2 C4 -150.04(12) . . . . ?
N C5 C6 C7 174.04(10) . . . . ?
N C5 C6 C11 -5.12(16) . . . . ?
N C5 C10 C9 -173.16(10) . . . . ?
N C5 C10 C13 6.35(17) . . . . ?
C1 N C5 C6 84.47(13) . . . . ?
C1 N C5 C10 -100.18(13) . . . . ?
C2 P C14 C15 -99.45(11) . . . . ?
C2 P C14 C19 71.54(12) . . . . ?
C2 P C20 C21 -144.06(10) . . . . ?
C2 P C20 C25 48.71(11) . . . . ?
C5 N C1 C2 -170.77(10) . . . . ?
C5 C6 C7 C8 -0.65(17) . . . . ?
C6 C5 C10 C9 1.98(17) . . . . ?
C6 C5 C10 C13 -178.51(12) . . . . ?
C6 C7 C8 C9 1.58(18) . . . . ?
C6 C7 C8 C12 -177.77(12) . . . . ?
C7 C8 C9 C10 -0.74(18) . . . . ?
C8 C9 C10 C5 -0.99(18) . . . . ?
C8 C9 C10 C13 179.50(12) . . . . ?
C10 C5 C6 C7 -1.19(17) . . . . ?
C10 C5 C6 C11 179.66(11) . . . . ?
C11 C6 C7 C8 178.50(11) . . . . ?
C12 C8 C9 C10 178.61(12) . . . . ?
C14 P C2 C1 157.35(8) . . . . ?
C14 P C2 C3 45.52(10) . . . . ?
C14 P C2 C4 -77.00(10) . . . . ?
C14 P C20 C21 -33.55(12) . . . . ?
C14 P C20 C25 159.22(10) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C14 C19 C18 1.1(2) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C19 C14 C15 C16 -0.32(19) . . . . ?
C20 P C2 C1 -90.04(9) . . . . ?
C20 P C2 C3 158.12(8) . . . . ?
C20 P C2 C4 35.61(10) . . . . ?
C20 P C14 C15 145.70(10) . . . . ?
C20 P C14 C19 -43.31(12) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C20 C25 C24 -0.20(19) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 C20 -0.1(2) . . . . ?
C25 C20 C21 C22 0.02(19) . . . . ?
C26 C27 C28 C29 95.32(16) . . . . ?
C27 C26 C33 C32 -38.86(19) . . . . ?
C27 C28 C29 C30 -39.50(16) . . . . ?
C28 C29 C30 Rh 43.66(13) . . . . ?
C28 C29 C30 C31 -37.61(19) . . . . ?
C29 C30 C31 Rh 100.05(13) . . . . ?
C29 C30 C31 C32 -3.5(2) . . . . ?
C30 C31 C32 C33 92.96(16) . . . . ?
C31 C32 C33 C26 -37.92(17) . . . . ?
C33 C26 C27 Rh 97.38(13) . . . . ?
C33 C26 C27 C28 -3.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_tro126
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 17:44:55 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_tro126
_audit_block_refno               2389
_audit_block_usercomment         trvvsi22_1


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H40 Ir N P, C F3 O3 S'
_chemical_formula_sum            'C34 H40 F3 Ir N O3 P S'
_chemical_formula_weight         822.90
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            red
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.001(6)
_cell_length_b                   18.967(8)
_cell_length_c                   13.378(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.921(9)
_cell_angle_gamma                90
_cell_volume                     3287(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.46
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_correction_T_min  0.3820

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.465
_diffrn_reflns_theta_min         2.096
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10320
_reflns_number_total             11337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         11337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0162P)²+2.7464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C33(H33A,H33B), C29(H29A,H29B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C23(H23), C15(H15), C25(H25), C24(H24), C16(H16), C9(H9),
 C19(H19), C22(H22), C18(H18), C17(H17)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.25251(2) 0.48669(2) 0.23867(2) 0.00818(2) Uani 1 1 d . . . . .
P P 0.29948(3) 0.60108(2) 0.26308(3) 0.00897(7) Uani 1 1 d . . . . .
S S 0.67818(3) 0.37953(2) 0.26804(3) 0.01566(7) Uani 1 1 d . . . . .
F2 F 0.65166(11) 0.40022(8) 0.07358(9) 0.0427(4) Uani 1 1 d . . . . .
N N 0.21016(9) 0.49833(7) 0.38644(9) 0.0091(2) Uani 1 1 d . . . . .
C31 C 0.16959(12) 0.38460(8) 0.20785(12) 0.0128(3) Uani 1 1 d . . . . .
H31 H 0.1157(16) 0.3838(11) 0.2512(16) 0.015 Uiso 1 1 d R . . . .
F1 F 0.75554(11) 0.47368(7) 0.15241(10) 0.0375(3) Uani 1 1 d . . . . .
O3 O 0.65093(12) 0.30681(8) 0.25177(12) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.59385(12) 0.42660(9) 0.27978(13) 0.0375(4) Uani 1 1 d . . . . .
O2 O 0.76742(11) 0.39042(9) 0.33776(10) 0.0296(3) Uani 1 1 d . . . . .
F3 F 0.80503(12) 0.36850(9) 0.12664(11) 0.0479(4) Uani 1 1 d . . . . .
C26 C 0.22498(14) 0.49329(9) 0.07968(12) 0.0153(3) Uani 1 1 d . . . . .
H26 H 0.2156(16) 0.5396(12) 0.0616(16) 0.018 Uiso 1 1 d R . . . .
C30 C 0.27055(12) 0.37157(8) 0.24779(11) 0.0130(3) Uani 1 1 d . . . . .
H30 H 0.2770(16) 0.3607(11) 0.3198(16) 0.016 Uiso 1 1 d R . . . .
C27 C 0.32701(13) 0.46970(9) 0.10231(12) 0.0148(3) Uani 1 1 d . . . . .
H27 H 0.3800(17) 0.5026(11) 0.0977(17) 0.018 Uiso 1 1 d R . . . .
C2 C 0.23377(11) 0.55410(8) 0.43838(11) 0.0101(3) Uani 1 1 d . . . . .
H2 H 0.2128(15) 0.5587(10) 0.5057(15) 0.012 Uiso 1 1 d R . . . .
C3 C 0.41275(12) 0.58973(9) 0.44876(12) 0.0145(3) Uani 1 1 d . . . . .
H3A H 0.4342 0.5457 0.4183 0.022 Uiso 1 1 calc GR . . . .
H3B H 0.4118 0.5832 0.5213 0.022 Uiso 1 1 calc GR . . . .
H3C H 0.4615 0.6273 0.4356 0.022 Uiso 1 1 calc GR . . . .
C1 C 0.30314(11) 0.61023(8) 0.40293(11) 0.0102(2) Uani 1 1 d . . . . .
C21 C 0.10002(12) 0.65483(8) 0.24469(12) 0.0147(3) Uani 1 1 d . . . . .
H21 H 0.0912 0.6285 0.3037 0.018 Uiso 1 1 calc R . . . .
C7 C 0.16250(12) 0.33877(8) 0.53638(11) 0.0132(3) Uani 1 1 d . . . . .
H7 H 0.1997 0.3075 0.5817 0.016 Uiso 1 1 calc R . . . .
C5 C 0.15554(11) 0.44303(8) 0.43483(11) 0.0096(2) Uani 1 1 d . . . . .
C14 C 0.42129(11) 0.63911(8) 0.23362(11) 0.0119(3) Uani 1 1 d . . . . .
C28 C 0.36402(13) 0.39404(9) 0.09167(13) 0.0177(3) Uani 1 1 d . . . . .
H28A H 0.4359 0.3945 0.0726 0.021 Uiso 1 1 calc R . . . .
H28B H 0.3205 0.3705 0.0372 0.021 Uiso 1 1 calc R . . . .
C6 C 0.21259(11) 0.39776(8) 0.50136(11) 0.0120(3) Uani 1 1 d . . . . .
C12 C 0.01120(13) 0.25599(8) 0.53518(13) 0.0164(3) Uani 1 1 d . . . . .
H12A H 0.0363 0.2177 0.4945 0.025 Uiso 1 1 calc GR . . . .
H12B H -0.0641 0.2593 0.5234 0.025 Uiso 1 1 calc GR . . . .
H12C H 0.0302 0.2463 0.6063 0.025 Uiso 1 1 calc GR . . . .
C10 C 0.05016(11) 0.43347(8) 0.40853(11) 0.0103(2) Uani 1 1 d . . . . .
C11 C 0.32505(12) 0.41101(9) 0.53202(12) 0.0161(3) Uani 1 1 d . . . . .
H11A H 0.3323 0.4547 0.5711 0.024 Uiso 1 1 calc GR . . . .
H11B H 0.3627 0.4154 0.4720 0.024 Uiso 1 1 calc GR . . . .
H11C H 0.3533 0.3715 0.5729 0.024 Uiso 1 1 calc GR . . . .
C23 C 0.02905(14) 0.72797(10) 0.10913(14) 0.0220(3) Uani 1 1 d . . . . .
H23 H -0.0277 0.7527 0.0763 0.026 Uiso 1 1 calc R . . . .
C15 C 0.43715(12) 0.71220(9) 0.23975(12) 0.0155(3) Uani 1 1 d . . . . .
H15 H 0.3809 0.7427 0.2494 0.019 Uiso 1 1 calc R . . . .
C33 C 0.13348(14) 0.44865(9) 0.04343(13) 0.0199(3) Uani 1 1 d . . . . .
H33A H 0.1350 0.4402 -0.0294 0.024 Uiso 1 1 calc R . . . .
H33B H 0.0693 0.4748 0.0537 0.024 Uiso 1 1 calc R . . . .
C20 C 0.19706(12) 0.65740(8) 0.20697(11) 0.0114(3) Uani 1 1 d . . . . .
C25 C 0.20848(13) 0.69439(9) 0.11843(12) 0.0157(3) Uani 1 1 d . . . . .
H25 H 0.2736 0.6958 0.0913 0.019 Uiso 1 1 calc R . . . .
C13 C -0.01070(12) 0.48507(8) 0.34141(12) 0.0140(3) Uani 1 1 d . . . . .
H13A H -0.0196 0.5291 0.3781 0.021 Uiso 1 1 calc GR . . . .
H13B H -0.0786 0.4650 0.3203 0.021 Uiso 1 1 calc GR . . . .
H13C H 0.0265 0.4947 0.2822 0.021 Uiso 1 1 calc GR . . . .
C29 C 0.35959(12) 0.35166(9) 0.18896(13) 0.0160(3) Uani 1 1 d . . . . .
H29A H 0.3544 0.3009 0.1721 0.019 Uiso 1 1 calc R . . . .
H29B H 0.4248 0.3589 0.2316 0.019 Uiso 1 1 calc R . . . .
C24 C 0.12400(15) 0.72934(9) 0.06987(13) 0.0214(3) Uani 1 1 d . . . . .
H24 H 0.1317 0.7543 0.0094 0.026 Uiso 1 1 calc R . . . .
C16 C 0.53495(14) 0.74023(9) 0.23170(13) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.5456 0.7897 0.2374 0.024 Uiso 1 1 calc R . . . .
C32 C 0.13156(13) 0.37748(9) 0.09781(12) 0.0169(3) Uani 1 1 d . . . . .
H32A H 0.0602 0.3588 0.0921 0.020 Uiso 1 1 calc R . . . .
H32B H 0.1758 0.3434 0.0653 0.020 Uiso 1 1 calc R . . . .
C9 C 0.00368(11) 0.37332(8) 0.44547(11) 0.0117(3) Uani 1 1 d . . . . .
H9 H -0.0679 0.3655 0.4284 0.014 Uiso 1 1 calc R . . . .
C8 C 0.05922(12) 0.32461(8) 0.50649(11) 0.0121(3) Uani 1 1 d . . . . .
C19 C 0.50443(12) 0.59484(9) 0.21875(12) 0.0153(3) Uani 1 1 d . . . . .
H19 H 0.4948 0.5452 0.2158 0.018 Uiso 1 1 calc R . . . .
C4 C 0.27641(13) 0.68365(8) 0.44088(12) 0.0148(3) Uani 1 1 d . . . . .
H4A H 0.3257 0.7181 0.4186 0.022 Uiso 1 1 calc GR . . . .
H4B H 0.2800 0.6833 0.5143 0.022 Uiso 1 1 calc GR . . . .
H4C H 0.2064 0.6965 0.4139 0.022 Uiso 1 1 calc GR . . . .
C22 C 0.01655(13) 0.69045(9) 0.19654(13) 0.0189(3) Uani 1 1 d . . . . .
H22 H -0.0488 0.6892 0.2232 0.023 Uiso 1 1 calc R . . . .
C18 C 0.60165(13) 0.62369(10) 0.20820(13) 0.0208(3) Uani 1 1 d . . . . .
H18 H 0.6577 0.5936 0.1960 0.025 Uiso 1 1 calc R . . . .
C17 C 0.61715(13) 0.69595(11) 0.21534(14) 0.0226(4) Uani 1 1 d . . . . .
H17 H 0.6838 0.7152 0.2091 0.027 Uiso 1 1 calc R . . . .
C34 C 0.72466(14) 0.40660(10) 0.14926(13) 0.0220(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir P 2.2698(9) . ?
Ir N 2.1087(15) . ?
Ir C31 2.2373(17) . ?
Ir C26 2.1301(18) . ?
Ir C30 2.1984(18) . ?
Ir C27 2.1617(17) . ?
P C1 1.8755(17) . ?
P C14 1.8140(17) . ?
P C20 1.8183(16) . ?
S O3 1.4361(16) . ?
S O1 1.4328(16) . ?
S O2 1.4399(14) . ?
S C34 1.8216(19) . ?
F2 C34 1.332(2) . ?
N C2 1.2881(19) . ?
N C5 1.4500(19) . ?
C31 H31 0.95(2) . ?
C31 C30 1.396(2) . ?
C31 C32 1.518(2) . ?
F1 C34 1.334(2) . ?
F3 C34 1.327(2) . ?
C26 H26 0.92(2) . ?
C26 C27 1.408(2) . ?
C26 C33 1.506(2) . ?
C30 H30 0.98(2) . ?
C30 C29 1.503(2) . ?
C27 H27 0.94(2) . ?
C27 C28 1.524(2) . ?
C2 H2 0.97(2) . ?
C2 C1 1.498(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1 1.552(2) . ?
C1 C4 1.532(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.399(2) . ?
C21 C22 1.389(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(2) . ?
C7 C8 1.394(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.397(2) . ?
C14 C15 1.403(2) . ?
C14 C19 1.396(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.535(2) . ?
C6 C11 1.505(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C8 1.507(2) . ?
C10 C13 1.506(2) . ?
C10 C9 1.401(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C23 C22 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.535(2) . ?
C20 C25 1.396(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.393(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.395(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(3) . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Ir P 81.59(4) . . ?
N Ir C31 95.91(5) . . ?
N Ir C26 153.50(6) . . ?
N Ir C30 95.00(5) . . ?
N Ir C27 168.14(6) . . ?
C31 Ir P 166.70(4) . . ?
C26 Ir P 96.18(5) . . ?
C26 Ir C31 80.20(6) . . ?
C26 Ir C30 96.99(6) . . ?
C26 Ir C27 38.29(7) . . ?
C30 Ir P 156.24(4) . . ?
C30 Ir C31 36.68(6) . . ?
C27 Ir P 97.44(5) . . ?
C27 Ir C31 87.66(6) . . ?
C27 Ir C30 81.11(6) . . ?
C1 P Ir 102.45(5) . . ?
C14 P Ir 125.31(5) . . ?
C14 P C1 103.41(7) . . ?
C14 P C20 107.38(8) . . ?
C20 P Ir 108.89(6) . . ?
C20 P C1 108.21(7) . . ?
O3 S O2 114.24(10) . . ?
O3 S C34 103.56(9) . . ?
O1 S O3 115.72(10) . . ?
O1 S O2 114.91(10) . . ?
O1 S C34 103.55(10) . . ?
O2 S C34 102.45(9) . . ?
C2 N Ir 121.49(10) . . ?
C2 N C5 117.15(13) . . ?
C5 N Ir 121.34(9) . . ?
Ir C31 H31 105.7(13) . . ?
C30 C31 Ir 70.14(9) . . ?
C30 C31 H31 118.9(12) . . ?
C30 C31 C32 124.94(14) . . ?
C32 C31 Ir 111.55(10) . . ?
C32 C31 H31 113.3(12) . . ?
Ir C26 H26 109.1(13) . . ?
C27 C26 Ir 72.07(9) . . ?
C27 C26 H26 117.6(13) . . ?
C27 C26 C33 126.46(15) . . ?
C33 C26 Ir 110.42(11) . . ?
C33 C26 H26 111.7(13) . . ?
Ir C30 H30 105.2(12) . . ?
C31 C30 Ir 73.18(9) . . ?
C31 C30 H30 114.3(12) . . ?
C31 C30 C29 125.81(14) . . ?
C29 C30 Ir 107.69(10) . . ?
C29 C30 H30 117.2(12) . . ?
Ir C27 H27 109.9(14) . . ?
C26 C27 Ir 69.64(9) . . ?
C26 C27 H27 117.3(14) . . ?
C26 C27 C28 125.32(15) . . ?
C28 C27 Ir 112.77(11) . . ?
C28 C27 H27 112.5(14) . . ?
N C2 H2 120.3(12) . . ?
N C2 C1 122.33(13) . . ?
C1 C2 H2 117.1(12) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
C2 C1 P 106.58(10) . . ?
C2 C1 C3 104.73(12) . . ?
C2 C1 C4 112.40(13) . . ?
C3 C1 P 108.35(10) . . ?
C4 C1 P 115.31(10) . . ?
C4 C1 C3 108.88(12) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.57(16) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C6 121.59(14) . . ?
C6 C5 N 118.28(13) . . ?
C10 C5 N 119.26(13) . . ?
C10 C5 C6 122.30(14) . . ?
C15 C14 P 120.46(12) . . ?
C19 C14 P 119.52(12) . . ?
C19 C14 C15 119.39(14) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C29 112.26(13) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C7 C6 C5 117.86(14) . . ?
C7 C6 C11 120.84(14) . . ?
C5 C6 C11 121.28(14) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
C5 C10 C13 121.31(13) . . ?
C5 C10 C9 117.41(13) . . ?
C9 C10 C13 121.27(13) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.12(16) . . ?
C22 C23 H23 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.26(15) . . ?
C16 C15 H15 119.9 . . ?
C26 C33 H33A 109.0 . . ?
C26 C33 H33B 109.0 . . ?
C26 C33 C32 112.73(13) . . ?
H33A C33 H33B 107.8 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C21 C20 P 118.79(12) . . ?
C25 C20 P 121.21(12) . . ?
C25 C20 C21 119.24(14) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.83(16) . . ?
C24 C25 H25 120.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C30 C29 C28 113.52(13) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C23 C24 C25 120.47(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.07(16) . . ?
C17 C16 H16 120.0 . . ?
C31 C32 C33 111.36(13) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 121.96(14) . . ?
C8 C9 H9 119.0 . . ?
C7 C8 C12 120.20(14) . . ?
C9 C8 C7 118.60(14) . . ?
C9 C8 C12 121.11(14) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.84(16) . . ?
C18 C19 H19 120.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C22 C23 119.73(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.51(16) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.88(16) . . ?
C18 C17 H17 120.1 . . ?
F2 C34 S 111.67(13) . . ?
F2 C34 F1 107.67(16) . . ?
F1 C34 S 111.27(13) . . ?
F3 C34 S 111.85(13) . . ?
F3 C34 F2 107.51(17) . . ?
F3 C34 F1 106.62(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir P C1 C2 -23.70(10) . . . . ?
Ir P C1 C3 88.52(10) . . . . ?
Ir P C1 C4 -149.20(10) . . . . ?
Ir P C14 C15 171.82(10) . . . . ?
Ir P C14 C19 -17.31(15) . . . . ?
Ir P C20 C21 62.95(13) . . . . ?
Ir P C20 C25 -107.07(13) . . . . ?
Ir N C2 C1 -7.54(19) . . . . ?
Ir N C5 C6 99.04(14) . . . . ?
Ir N C5 C10 -76.45(16) . . . . ?
Ir C31 C30 C29 -99.98(15) . . . . ?
Ir C31 C32 C33 -15.44(17) . . . . ?
Ir C26 C27 C28 104.06(15) . . . . ?
Ir C26 C33 C32 -41.07(17) . . . . ?
Ir C30 C29 C28 -39.21(16) . . . . ?
Ir C27 C28 C29 -11.51(17) . . . . ?
P C14 C15 C16 170.48(13) . . . . ?
P C14 C19 C18 -172.22(13) . . . . ?
P C20 C25 C24 171.23(13) . . . . ?
N C2 C1 P 21.93(17) . . . . ?
N C2 C1 C3 -92.78(16) . . . . ?
N C2 C1 C4 149.17(14) . . . . ?
N C5 C6 C7 -170.96(13) . . . . ?
N C5 C6 C11 7.4(2) . . . . ?
N C5 C10 C13 -8.1(2) . . . . ?
N C5 C10 C9 170.70(13) . . . . ?
C31 C30 C29 C28 42.5(2) . . . . ?
O3 S C34 F2 60.90(17) . . . . ?
O3 S C34 F1 -178.76(14) . . . . ?
O3 S C34 F3 -59.63(16) . . . . ?
O1 S C34 F2 -60.25(17) . . . . ?
O1 S C34 F1 60.09(16) . . . . ?
O1 S C34 F3 179.22(15) . . . . ?
O2 S C34 F2 179.96(14) . . . . ?
O2 S C34 F1 -59.70(16) . . . . ?
O2 S C34 F3 59.43(17) . . . . ?
C26 C27 C28 C29 -92.01(19) . . . . ?
C26 C33 C32 C31 37.1(2) . . . . ?
C30 C31 C32 C33 -95.68(19) . . . . ?
C27 C26 C33 C32 41.3(2) . . . . ?
C27 C28 C29 C30 34.40(19) . . . . ?
C2 N C5 C6 -79.39(18) . . . . ?
C2 N C5 C10 105.12(16) . . . . ?
C1 P C14 C15 -72.05(14) . . . . ?
C1 P C14 C19 98.82(13) . . . . ?
C1 P C20 C21 -47.68(14) . . . . ?
C1 P C20 C25 142.30(13) . . . . ?
C21 C20 C25 C24 1.3(2) . . . . ?
C5 N C2 C1 170.89(13) . . . . ?
C5 C10 C9 C8 0.3(2) . . . . ?
C14 P C1 C2 -155.09(10) . . . . ?
C14 P C1 C3 -42.86(12) . . . . ?
C14 P C1 C4 79.41(12) . . . . ?
C14 P C20 C21 -158.70(12) . . . . ?
C14 P C20 C25 31.27(15) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C14 C19 C18 C17 1.9(3) . . . . ?
C6 C7 C8 C12 172.31(15) . . . . ?
C6 C7 C8 C9 -4.3(2) . . . . ?
C6 C5 C10 C13 176.57(14) . . . . ?
C6 C5 C10 C9 -4.6(2) . . . . ?
C10 C5 C6 C7 4.4(2) . . . . ?
C10 C5 C6 C11 -177.29(14) . . . . ?
C10 C9 C8 C7 4.0(2) . . . . ?
C10 C9 C8 C12 -172.51(14) . . . . ?
C15 C14 C19 C18 -1.3(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C33 C26 C27 Ir -102.53(16) . . . . ?
C33 C26 C27 C28 1.5(3) . . . . ?
C20 P C1 C2 91.23(11) . . . . ?
C20 P C1 C3 -156.55(10) . . . . ?
C20 P C1 C4 -34.27(13) . . . . ?
C20 P C14 C15 42.23(14) . . . . ?
C20 P C14 C19 -146.90(12) . . . . ?
C20 C21 C22 C23 1.1(2) . . . . ?
C20 C25 C24 C23 0.4(3) . . . . ?
C13 C10 C9 C8 179.11(14) . . . . ?
C24 C23 C22 C21 0.5(3) . . . . ?
C32 C31 C30 Ir 102.96(15) . . . . ?
C32 C31 C30 C29 3.0(3) . . . . ?
C8 C7 C6 C5 0.2(2) . . . . ?
C8 C7 C6 C11 -178.13(15) . . . . ?
C19 C14 C15 C16 -0.4(2) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C22 C21 C20 P -172.23(13) . . . . ?
C22 C21 C20 C25 -2.0(2) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_tro127
_audit_creation_date             2016-01-25
_audit_update_record             '25.01.2016 18:31:28 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_tro127
_audit_block_refno               2393
_audit_block_usercomment         trvvsi


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H43 I Ir N P, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C37 H44 Cl3 F3 I Ir N O3 P S'
_chemical_formula_weight         1096.21
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.335(7)
_cell_length_b                   9.113(4)
_cell_length_c                   25.210(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.562(9)
_cell_angle_gamma                90
_cell_volume                     3902(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.30
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5181

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.458
_diffrn_reflns_theta_min         2.382
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11946
_reflns_number_total             13477
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         13477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0273P)²+9.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.05721(2) 0.63604(2) 0.30071(2) 0.00717(3) Uani 1 1 d . . . . .
I I 0.10862(2) 0.90167(2) 0.27338(2) 0.01420(4) Uani 1 1 d . . . . .
P P -0.02633(3) 0.75494(7) 0.34704(2) 0.00863(10) Uani 1 1 d . . . . .
N N 0.12981(11) 0.6446(2) 0.37985(8) 0.0090(3) Uani 1 1 d . . . . .
C1 C 0.11318(13) 0.7284(3) 0.41724(9) 0.0103(4) Uani 1 1 d . . . . .
H1 H 0.1483(19) 0.731(4) 0.4523(13) 0.012 Uiso 1 1 d R . . . .
C2 C 0.04059(14) 0.8223(3) 0.41100(9) 0.0105(4) Uani 1 1 d . . . . .
C3 C 0.06571(15) 0.9852(3) 0.40873(10) 0.0137(4) Uani 1 1 d . . . . .
H3A H 0.0856 1.0022 0.3755 0.020 Uiso 1 1 calc GR . . . .
H3B H 0.1072 1.0074 0.4403 0.020 Uiso 1 1 calc GR . . . .
H3C H 0.0202 1.0488 0.4090 0.020 Uiso 1 1 calc GR . . . .
C4 C 0.00564(15) 0.8026(3) 0.46238(9) 0.0138(4) Uani 1 1 d . . . . .
H4A H -0.0434 0.8588 0.4585 0.021 Uiso 1 1 calc GR . . . .
H4B H 0.0434 0.8380 0.4940 0.021 Uiso 1 1 calc GR . . . .
H4C H -0.0053 0.6984 0.4671 0.021 Uiso 1 1 calc GR . . . .
C5 C 0.19788(13) 0.5487(3) 0.39700(9) 0.0102(4) Uani 1 1 d . . . . .
C6 C 0.19214(14) 0.4313(3) 0.43236(9) 0.0117(4) Uani 1 1 d . . . . .
C7 C 0.25697(15) 0.3378(3) 0.44673(10) 0.0152(4) Uani 1 1 d . . . . .
H7 H 0.2537 0.2580 0.4704 0.018 Uiso 1 1 calc R . . . .
C8 C 0.32615(15) 0.3579(3) 0.42745(10) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.33043(14) 0.4773(3) 0.39382(10) 0.0145(4) Uani 1 1 d . . . . .
H9 H 0.3777 0.4934 0.3811 0.017 Uiso 1 1 calc R . . . .
C10 C 0.26768(14) 0.5740(3) 0.37821(9) 0.0117(4) Uani 1 1 d . . . . .
C11 C 0.12024(15) 0.3978(3) 0.45562(10) 0.0147(4) Uani 1 1 d . . . . .
H11A H 0.0989 0.4894 0.4671 0.022 Uiso 1 1 calc GR . . . .
H11B H 0.1349 0.3324 0.4869 0.022 Uiso 1 1 calc GR . . . .
H11C H 0.0803 0.3501 0.4280 0.022 Uiso 1 1 calc GR . . . .
C12 C 0.27729(15) 0.7025(3) 0.34278(11) 0.0170(5) Uani 1 1 d . . . . .
H12A H 0.2431 0.6896 0.3071 0.025 Uiso 1 1 calc GR . . . .
H12B H 0.3323 0.7089 0.3388 0.025 Uiso 1 1 calc GR . . . .
H12C H 0.2627 0.7930 0.3594 0.025 Uiso 1 1 calc GR . . . .
C13 C 0.39451(16) 0.2537(3) 0.44331(11) 0.0204(5) Uani 1 1 d . . . . .
H13A H 0.3899 0.2022 0.4767 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.4440 0.3091 0.4493 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.3941 0.1821 0.4142 0.031 Uiso 1 1 calc GR . . . .
C14 C -0.08660(13) 0.9046(3) 0.31414(9) 0.0107(4) Uani 1 1 d . . . . .
C15 C -0.12420(14) 1.0064(3) 0.34202(10) 0.0126(4) Uani 1 1 d . . . . .
H15 H -0.1132 1.0072 0.3805 0.015 Uiso 1 1 calc R . . . .
C16 C -0.17749(14) 1.1062(3) 0.31351(11) 0.0156(5) Uani 1 1 d . . . . .
H16 H -0.2028 1.1750 0.3326 0.019 Uiso 1 1 calc R . . . .
C17 C -0.19404(15) 1.1062(3) 0.25726(11) 0.0178(5) Uani 1 1 d . . . . .
H17 H -0.2306 1.1747 0.2380 0.021 Uiso 1 1 calc R . . . .
C18 C -0.15689(16) 1.0057(3) 0.22923(11) 0.0190(5) Uani 1 1 d . . . . .
H18 H -0.1682 1.0050 0.1908 0.023 Uiso 1 1 calc R . . . .
C19 C -0.10321(15) 0.9062(3) 0.25761(10) 0.0147(4) Uani 1 1 d . . . . .
H19 H -0.0775 0.8385 0.2383 0.018 Uiso 1 1 calc R . . . .
C20 C -0.09813(14) 0.6401(3) 0.37166(9) 0.0109(4) Uani 1 1 d . . . . .
C21 C -0.07471(15) 0.4979(3) 0.38865(10) 0.0140(4) Uani 1 1 d . . . . .
H21 H -0.0239 0.4641 0.3857 0.017 Uiso 1 1 calc R . . . .
C22 C -0.12472(17) 0.4054(3) 0.40979(11) 0.0178(5) Uani 1 1 d . . . . .
H22 H -0.1083 0.3087 0.4208 0.021 Uiso 1 1 calc R . . . .
C23 C -0.19875(16) 0.4543(3) 0.41484(11) 0.0185(5) Uani 1 1 d . . . . .
H23 H -0.2333 0.3912 0.4290 0.022 Uiso 1 1 calc R . . . .
C24 C -0.22178(15) 0.5952(3) 0.39913(11) 0.0176(5) Uani 1 1 d . . . . .
H24 H -0.2720 0.6294 0.4033 0.021 Uiso 1 1 calc R . . . .
C25 C -0.17258(14) 0.6882(3) 0.37730(10) 0.0142(4) Uani 1 1 d . . . . .
H25 H -0.1896 0.7845 0.3662 0.017 Uiso 1 1 calc R . . . .
C26 C 0.02683(14) 0.4046(3) 0.28124(9) 0.0103(4) Uani 1 1 d . . . . .
C27 C 0.10394(13) 0.4262(3) 0.26871(9) 0.0106(4) Uani 1 1 d . . . . .
C28 C 0.09782(13) 0.5355(3) 0.22824(9) 0.0105(4) Uani 1 1 d . . . . .
C29 C 0.01589(13) 0.5830(3) 0.21428(9) 0.0106(4) Uani 1 1 d . . . . .
C30 C -0.02771(14) 0.4981(3) 0.24583(9) 0.0107(4) Uani 1 1 d . . . . .
C31 C 0.00635(15) 0.2756(3) 0.31224(10) 0.0148(4) Uani 1 1 d . . . . .
H31A H 0.0460 0.2644 0.3457 0.022 Uiso 1 1 calc GR . . . .
H31B H 0.0052 0.1868 0.2902 0.022 Uiso 1 1 calc GR . . . .
H31C H -0.0455 0.2910 0.3212 0.022 Uiso 1 1 calc GR . . . .
C32 C 0.17438(14) 0.3346(3) 0.29018(10) 0.0136(4) Uani 1 1 d . . . . .
H32A H 0.2220 0.3866 0.2853 0.020 Uiso 1 1 calc GR . . . .
H32B H 0.1704 0.2412 0.2706 0.020 Uiso 1 1 calc GR . . . .
H32C H 0.1772 0.3158 0.3288 0.020 Uiso 1 1 calc GR . . . .
C33 C 0.16057(15) 0.5831(3) 0.19910(10) 0.0153(4) Uani 1 1 d . . . . .
H33A H 0.1574 0.6895 0.1935 0.023 Uiso 1 1 calc GR . . . .
H33B H 0.1531 0.5333 0.1640 0.023 Uiso 1 1 calc GR . . . .
H33C H 0.2123 0.5576 0.2207 0.023 Uiso 1 1 calc GR . . . .
C34 C -0.01654(15) 0.6788(3) 0.16676(10) 0.0166(5) Uani 1 1 d . . . . .
H34A H -0.0724 0.6980 0.1658 0.025 Uiso 1 1 calc GR . . . .
H34B H -0.0107 0.6293 0.1333 0.025 Uiso 1 1 calc GR . . . .
H34C H 0.0123 0.7719 0.1701 0.025 Uiso 1 1 calc GR . . . .
C35 C -0.11545(14) 0.4944(3) 0.23886(11) 0.0157(5) Uani 1 1 d . . . . .
H35A H -0.1298 0.4731 0.2737 0.024 Uiso 1 1 calc GR . . . .
H35B H -0.1368 0.4178 0.2127 0.024 Uiso 1 1 calc GR . . . .
H35C H -0.1372 0.5898 0.2255 0.024 Uiso 1 1 calc GR . . . .
S S 0.73108(4) 0.04833(7) 0.44148(2) 0.01375(11) Uani 1 1 d . . . . .
F1 F 0.69176(13) 0.2698(2) 0.49723(8) 0.0339(5) Uani 1 1 d . . . . .
F2 F 0.60243(11) 0.1025(3) 0.47746(9) 0.0355(5) Uani 1 1 d . . . . .
F3 F 0.70427(14) 0.0649(3) 0.54021(7) 0.0372(5) Uani 1 1 d . . . . .
O1 O 0.70041(12) 0.1326(3) 0.39374(8) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.70785(14) -0.1035(2) 0.43926(10) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.81292(11) 0.0754(3) 0.46467(8) 0.0232(4) Uani 1 1 d . . . . .
C41 C 0.67958(17) 0.1252(3) 0.49157(11) 0.0207(5) Uani 1 1 d . . . . .
Cl1 Cl 0.42953(5) 0.44900(8) 0.56666(3) 0.02747(14) Uani 1 1 d . . . . .
Cl2 Cl 0.48513(6) 0.31510(11) 0.67039(3) 0.0376(2) Uani 1 1 d . . . . .
Cl3 Cl 0.52500(4) 0.18450(9) 0.57530(3) 0.02652(14) Uani 1 1 d . . . . .
C51 C 0.45256(16) 0.2815(3) 0.60073(11) 0.0188(5) Uani 1 1 d . . . . .
H51 H 0.4038 0.2201 0.5956 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir I 2.7156(10) . ?
Ir P 2.3052(8) . ?
Ir N 2.136(2) . ?
Ir C26 2.205(2) . ?
Ir C27 2.286(2) . ?
Ir C28 2.278(2) . ?
Ir C29 2.206(2) . ?
Ir C30 2.201(2) . ?
P C2 1.890(2) . ?
P C14 1.814(2) . ?
P C20 1.828(2) . ?
N C1 1.290(3) . ?
N C5 1.463(3) . ?
C1 H1 0.97(3) . ?
C1 C2 1.504(3) . ?
C2 C3 1.551(3) . ?
C2 C4 1.547(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.408(3) . ?
C5 C10 1.404(3) . ?
C6 C7 1.399(3) . ?
C6 C11 1.511(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.508(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C12 1.502(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.401(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.447(3) . ?
C26 C30 1.442(3) . ?
C26 C31 1.493(3) . ?
C27 C28 1.415(3) . ?
C27 C32 1.488(3) . ?
C28 C29 1.459(3) . ?
C28 C33 1.494(3) . ?
C29 C30 1.429(3) . ?
C29 C34 1.498(3) . ?
C30 C35 1.496(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
S O1 1.437(2) . ?
S O2 1.439(2) . ?
S O3 1.443(2) . ?
S C41 1.826(3) . ?
F1 C41 1.338(3) . ?
F2 C41 1.329(3) . ?
F3 C41 1.333(4) . ?
Cl1 C51 1.758(3) . ?
Cl2 C51 1.761(3) . ?
Cl3 C51 1.758(3) . ?
C51 H51 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Ir I 88.91(3) . . ?
N Ir I 92.45(5) . . ?
N Ir P 79.75(6) . . ?
N Ir C26 108.20(8) . . ?
N Ir C27 100.13(8) . . ?
N Ir C28 123.02(8) . . ?
N Ir C29 160.75(8) . . ?
N Ir C30 143.35(8) . . ?
C26 Ir I 150.69(6) . . ?
C26 Ir P 114.58(6) . . ?
C26 Ir C27 37.54(8) . . ?
C26 Ir C28 62.31(8) . . ?
C26 Ir C29 63.56(9) . . ?
C27 Ir I 119.91(6) . . ?
C27 Ir P 151.04(6) . . ?
C28 Ir I 89.14(7) . . ?
C28 Ir P 157.22(6) . . ?
C28 Ir C27 36.12(8) . . ?
C29 Ir I 90.17(7) . . ?
C29 Ir P 119.39(7) . . ?
C29 Ir C27 62.36(9) . . ?
C29 Ir C28 37.92(8) . . ?
C30 Ir I 124.18(7) . . ?
C30 Ir P 100.25(7) . . ?
C30 Ir C26 38.19(9) . . ?
C30 Ir C27 62.62(9) . . ?
C30 Ir C28 62.71(9) . . ?
C30 Ir C29 37.84(8) . . ?
C2 P Ir 104.15(8) . . ?
C14 P Ir 118.97(8) . . ?
C14 P C2 110.15(11) . . ?
C14 P C20 102.53(11) . . ?
C20 P Ir 116.28(8) . . ?
C20 P C2 103.86(11) . . ?
C1 N Ir 121.86(16) . . ?
C1 N C5 115.04(19) . . ?
C5 N Ir 122.93(14) . . ?
N C1 H1 119.2(19) . . ?
N C1 C2 124.4(2) . . ?
C2 C1 H1 116.3(19) . . ?
C1 C2 P 105.18(16) . . ?
C1 C2 C3 108.25(19) . . ?
C1 C2 C4 107.84(19) . . ?
C3 C2 P 114.09(16) . . ?
C4 C2 P 113.59(16) . . ?
C4 C2 C3 107.61(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N 119.1(2) . . ?
C10 C5 N 120.0(2) . . ?
C10 C5 C6 120.9(2) . . ?
C5 C6 C11 124.6(2) . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 C11 117.3(2) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(2) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C13 120.7(2) . . ?
C9 C8 C7 118.0(2) . . ?
C9 C8 C13 121.3(2) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C5 C10 C12 122.3(2) . . ?
C9 C10 C5 118.5(2) . . ?
C9 C10 C12 119.2(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P 123.46(18) . . ?
C19 C14 P 117.17(18) . . ?
C19 C14 C15 118.9(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P 117.32(18) . . ?
C25 C20 P 124.11(19) . . ?
C25 C20 C21 118.5(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 Ir 74.26(13) . . ?
C27 C26 C31 123.2(2) . . ?
C30 C26 Ir 70.75(13) . . ?
C30 C26 C27 107.7(2) . . ?
C30 C26 C31 126.5(2) . . ?
C31 C26 Ir 135.04(17) . . ?
C26 C27 Ir 68.20(13) . . ?
C26 C27 C32 124.8(2) . . ?
C28 C27 Ir 71.61(14) . . ?
C28 C27 C26 108.3(2) . . ?
C28 C27 C32 126.5(2) . . ?
C32 C27 Ir 131.57(16) . . ?
C27 C28 Ir 72.27(13) . . ?
C27 C28 C29 108.1(2) . . ?
C27 C28 C33 127.0(2) . . ?
C29 C28 Ir 68.39(12) . . ?
C29 C28 C33 124.4(2) . . ?
C33 C28 Ir 130.58(17) . . ?
C28 C29 Ir 73.69(13) . . ?
C28 C29 C34 123.8(2) . . ?
C30 C29 Ir 70.88(13) . . ?
C30 C29 C28 107.7(2) . . ?
C30 C29 C34 127.2(2) . . ?
C34 C29 Ir 131.09(18) . . ?
C26 C30 Ir 71.06(13) . . ?
C26 C30 C35 125.8(2) . . ?
C29 C30 Ir 71.28(13) . . ?
C29 C30 C26 108.1(2) . . ?
C29 C30 C35 125.8(2) . . ?
C35 C30 Ir 128.52(17) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 S O2 115.32(14) . . ?
O1 S O3 114.63(13) . . ?
O1 S C41 102.95(14) . . ?
O2 S O3 115.15(14) . . ?
O2 S C41 102.93(13) . . ?
O3 S C41 103.38(13) . . ?
F1 C41 S 111.28(19) . . ?
F2 C41 S 111.14(19) . . ?
F2 C41 F1 108.1(3) . . ?
F2 C41 F3 107.6(2) . . ?
F3 C41 S 111.5(2) . . ?
F3 C41 F1 107.0(2) . . ?
Cl1 C51 Cl2 109.41(16) . . ?
Cl1 C51 Cl3 111.54(15) . . ?
Cl1 C51 H51 108.6 . . ?
Cl2 C51 H51 108.6 . . ?
Cl3 C51 Cl2 109.96(15) . . ?
Cl3 C51 H51 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir P C2 C1 -20.57(16) . . . . ?
Ir P C2 C3 97.90(16) . . . . ?
Ir P C2 C4 -138.27(16) . . . . ?
Ir P C14 C15 -163.84(17) . . . . ?
Ir P C14 C19 24.0(2) . . . . ?
Ir P C20 C21 34.5(2) . . . . ?
Ir P C20 C25 -149.23(18) . . . . ?
Ir N C1 C2 3.2(3) . . . . ?
Ir N C5 C6 -105.5(2) . . . . ?
Ir N C5 C10 74.4(3) . . . . ?
Ir C26 C27 C28 -60.65(17) . . . . ?
Ir C26 C27 C32 126.3(2) . . . . ?
Ir C26 C30 C29 62.04(16) . . . . ?
Ir C26 C30 C35 -124.4(2) . . . . ?
Ir C27 C28 C29 -59.23(16) . . . . ?
Ir C27 C28 C33 127.9(2) . . . . ?
Ir C28 C29 C30 -63.17(16) . . . . ?
Ir C28 C29 C34 128.9(2) . . . . ?
Ir C29 C30 C26 -61.90(16) . . . . ?
Ir C29 C30 C35 124.5(2) . . . . ?
P C14 C15 C16 -171.63(19) . . . . ?
P C14 C19 C18 171.7(2) . . . . ?
P C20 C21 C22 177.6(2) . . . . ?
P C20 C25 C24 -176.6(2) . . . . ?
N C1 C2 P 13.2(3) . . . . ?
N C1 C2 C3 -109.2(3) . . . . ?
N C1 C2 C4 134.7(2) . . . . ?
N C5 C6 C7 177.8(2) . . . . ?
N C5 C6 C11 -1.6(3) . . . . ?
N C5 C10 C9 -177.7(2) . . . . ?
N C5 C10 C12 3.3(3) . . . . ?
C1 N C5 C6 69.9(3) . . . . ?
C1 N C5 C10 -110.2(2) . . . . ?
C2 P C14 C15 -43.8(2) . . . . ?
C2 P C14 C19 144.00(19) . . . . ?
C2 P C20 C21 -79.2(2) . . . . ?
C2 P C20 C25 97.0(2) . . . . ?
C5 N C1 C2 -172.2(2) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C5 C10 C9 2.2(3) . . . . ?
C6 C5 C10 C12 -176.8(2) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C6 C7 C8 C13 -179.2(2) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C5 -0.4(4) . . . . ?
C8 C9 C10 C12 178.7(2) . . . . ?
C10 C5 C6 C7 -2.1(3) . . . . ?
C10 C5 C6 C11 178.5(2) . . . . ?
C11 C6 C7 C8 179.7(2) . . . . ?
C13 C8 C9 C10 179.3(2) . . . . ?
C14 P C2 C1 -149.22(15) . . . . ?
C14 P C2 C3 -30.8(2) . . . . ?
C14 P C2 C4 93.08(19) . . . . ?
C14 P C20 C21 166.04(19) . . . . ?
C14 P C20 C25 -17.7(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C14 C19 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C20 P C2 C1 101.60(16) . . . . ?
C20 P C2 C3 -139.93(17) . . . . ?
C20 P C2 C4 -16.1(2) . . . . ?
C20 P C14 C15 66.3(2) . . . . ?
C20 P C14 C19 -105.9(2) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C20 C25 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C24 C25 C20 -0.9(4) . . . . ?
C25 C20 C21 C22 1.1(4) . . . . ?
C26 C27 C28 Ir 58.52(16) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C26 C27 C28 C33 -173.6(2) . . . . ?
C27 C26 C30 Ir -65.59(16) . . . . ?
C27 C26 C30 C29 -3.6(3) . . . . ?
C27 C26 C30 C35 170.0(2) . . . . ?
C27 C28 C29 Ir 61.67(16) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C27 C28 C29 C34 -169.4(2) . . . . ?
C28 C29 C30 Ir 65.02(16) . . . . ?
C28 C29 C30 C26 3.1(3) . . . . ?
C28 C29 C30 C35 -170.5(2) . . . . ?
C30 C26 C27 Ir 63.28(16) . . . . ?
C30 C26 C27 C28 2.6(3) . . . . ?
C30 C26 C27 C32 -170.4(2) . . . . ?
C31 C26 C27 Ir -134.0(2) . . . . ?
C31 C26 C27 C28 165.4(2) . . . . ?
C31 C26 C27 C32 -7.7(4) . . . . ?
C31 C26 C30 Ir 132.4(2) . . . . ?
C31 C26 C30 C29 -165.6(2) . . . . ?
C31 C26 C30 C35 8.0(4) . . . . ?
C32 C27 C28 Ir -128.6(2) . . . . ?
C32 C27 C28 C29 172.2(2) . . . . ?
C32 C27 C28 C33 -0.7(4) . . . . ?
C33 C28 C29 Ir -125.2(2) . . . . ?
C33 C28 C29 C30 171.6(2) . . . . ?
C33 C28 C29 C34 3.7(4) . . . . ?
C34 C29 C30 Ir -127.6(3) . . . . ?
C34 C29 C30 C26 170.5(2) . . . . ?
C34 C29 C30 C35 -3.1(4) . . . . ?
O1 S C41 F1 -57.0(2) . . . . ?
O1 S C41 F2 63.5(2) . . . . ?
O1 S C41 F3 -176.4(2) . . . . ?
O2 S C41 F1 -177.2(2) . . . . ?
O2 S C41 F2 -56.7(2) . . . . ?
O2 S C41 F3 63.4(2) . . . . ?
O3 S C41 F1 62.6(2) . . . . ?
O3 S C41 F2 -176.9(2) . . . . ?
O3 S C41 F3 -56.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


#==end==


data_ga_tro134_sq
_audit_creation_date             
;
'Thu May 07 13:07:15 2015'
;
_audit_update_record             '26.01.2016 18:26:48 CET UTC+01:00  encif 1.38'

_audit_block_code                ga_tro134
_audit_block_refno               2432
_audit_block_usercomment         'trvvcb5, irregular, red'

# start Validation Reply Form

_vrf_PLAT973_ga_tro134_sq
;
PROBLEM: Check Calcd Positive Residual Density on     Rh1       1.64 eA-3  
RESPONSE: residual absorption
;
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H38 N P Rh, B F4, 0.67(C H2 Cl2)'
_chemical_formula_sum            'C37 H40 B Cl2 F4 N P Rh'
_chemical_formula_weight         790.29
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P 1'
_symmetry_int_tables_number      1
_chemical_absolute_configuration .
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'

_space_group_name_Hall           'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.78588(12)
_cell_length_b                   14.13707(16)
_cell_length_c                   20.6977(3)
_cell_angle_alpha                105.6171(11)
_cell_angle_beta                 96.4680(11)
_cell_angle_gamma                104.3606(10)
_cell_volume                     2621.65(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    28455
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      31.5830
_cell_measurement_theta_min      3.8960
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87324
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.850
_diffrn_reflns_theta_min         3.247
_diffrn_detector_area_resol_mean 7.9621
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                30637
_reflns_number_total             34788
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 12454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         34788
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F11 \\sim B1-F12 \\sim B1-F13 \\sim B1-F14
 with sigma of 0.01
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F12-F13 \\sim F12-F14 \\sim F13-F14
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 B1, B2, B3, F11, F12, F13, F14, F21, F22, F23, F24, F31, F32, F33, F34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F21, F22, F23, F24, B2}
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F31, F32, F33, F34, B3}
5.a Ternary CH refined with riding coordinates:
 C29(H29), C30(H30), C33(H33), C34(H34), C69(H69), C70(H70), C73(H73),
 C74(H74), C109(H109), C110(H110), C113(H113), C114(H114)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B), C71(H71A,
 H71B), C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B), C111(H11A,H11B),
 C112(H11C,H11D), C115(H11E,H11F), C116(H11G,H11H), C201(H20A,H20B), C202(H20C,
 H20D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50),
 C52(H52), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C81(H81), C84(H84), C85(H85), C86(H86),
 C87(H87), C90(H90), C92(H92), C98(H98), C99(H99), C100(H100), C101(H101),
 C102(H102), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.02346(3) 0.87357(2) 0.36297(2) 0.01251(7) Uani 1 1 d . . . . .
P1 P 0.25966(12) 0.88264(9) 0.37326(6) 0.0135(2) Uani 1 1 d . . . . .
N1 N -0.0112(4) 0.7237(3) 0.3729(2) 0.0145(7) Uani 1 1 d . . . . .
C1 C 0.0609(5) 0.6588(3) 0.3551(2) 0.0163(9) Uani 1 1 d . . . . .
H1 H 0.0271 0.5955 0.3642 0.020 Uiso 1 1 calc R . . . .
C2 C 0.1867(5) 0.6691(3) 0.3231(2) 0.0165(8) Uani 1 1 d . . . . .
C3 C 0.2836(5) 0.7621(3) 0.3242(2) 0.0161(9) Uani 1 1 d . . . . .
C4 C 0.3978(5) 0.7587(4) 0.2901(3) 0.0204(9) Uani 1 1 d . . . . .
H4 H 0.4653 0.8210 0.2919 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4147(5) 0.6658(4) 0.2537(3) 0.0244(10) Uani 1 1 d . . . . .
H5 H 0.4909 0.6649 0.2291 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3215(5) 0.5750(4) 0.2531(3) 0.0245(11) Uani 1 1 d . . . . .
H6 H 0.3328 0.5113 0.2281 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2103(5) 0.5770(4) 0.2893(3) 0.0225(10) Uani 1 1 d . . . . .
H7 H 0.1493 0.5143 0.2910 0.027 Uiso 1 1 calc R . . . .
C8 C -0.1420(5) 0.6821(3) 0.3960(3) 0.0169(9) Uani 1 1 d . . . . .
C9 C -0.1513(5) 0.7211(4) 0.4643(3) 0.0205(9) Uani 1 1 d . . . . .
C10 C -0.2812(6) 0.6850(4) 0.4840(3) 0.0270(11) Uani 1 1 d . . . . .
H10 H -0.2902 0.7105 0.5302 0.032 Uiso 1 1 calc R . . . .
C11 C -0.3982(6) 0.6121(4) 0.4368(3) 0.0308(13) Uani 1 1 d . . . . .
C12 C -0.3826(5) 0.5741(4) 0.3707(3) 0.0249(11) Uani 1 1 d . . . . .
H12 H -0.4615 0.5233 0.3388 0.030 Uiso 1 1 calc R . . . .
C13 C -0.2547(5) 0.6076(3) 0.3486(3) 0.0203(9) Uani 1 1 d . . . . .
C14 C -0.0261(6) 0.8030(4) 0.5152(3) 0.0297(11) Uani 1 1 d . . . . .
H14A H 0.0592 0.7786 0.5159 0.044 Uiso 1 1 calc GR . . . .
H14B H -0.0502 0.8176 0.5609 0.044 Uiso 1 1 calc GR . . . .
H14C H -0.0065 0.8657 0.5018 0.044 Uiso 1 1 calc GR . . . .
C15 C -0.5396(7) 0.5775(5) 0.4587(4) 0.0483(18) Uani 1 1 d . . . . .
H15A H -0.5311 0.6143 0.5071 0.072 Uiso 1 1 calc GR . . . .
H15B H -0.5642 0.5035 0.4520 0.072 Uiso 1 1 calc GR . . . .
H15C H -0.6152 0.5923 0.4312 0.072 Uiso 1 1 calc GR . . . .
C16 C -0.2462(5) 0.5632(4) 0.2744(3) 0.0255(10) Uani 1 1 d . . . . .
H16A H -0.1823 0.6156 0.2599 0.038 Uiso 1 1 calc GR . . . .
H16B H -0.3424 0.5413 0.2459 0.038 Uiso 1 1 calc GR . . . .
H16C H -0.2085 0.5041 0.2692 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.3764(4) 0.9812(3) 0.3464(2) 0.0164(9) Uani 1 1 d . . . . .
C18 C 0.3619(5) 0.9745(4) 0.2773(2) 0.0224(10) Uani 1 1 d . . . . .
H18 H 0.2930 0.9175 0.2443 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4472(5) 1.0504(4) 0.2566(3) 0.0271(11) Uani 1 1 d . . . . .
H19 H 0.4364 1.0448 0.2094 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5485(5) 1.1348(4) 0.3041(3) 0.0234(10) Uani 1 1 d . . . . .
H20 H 0.6072 1.1863 0.2895 0.028 Uiso 1 1 calc R . . . .
C21 C 0.5627(5) 1.1428(4) 0.3728(3) 0.0223(10) Uani 1 1 d . . . . .
H21 H 0.6302 1.2009 0.4056 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4791(5) 1.0664(3) 0.3940(2) 0.0181(9) Uani 1 1 d . . . . .
H22 H 0.4915 1.0719 0.4412 0.022 Uiso 1 1 calc R . . . .
C23 C 0.3510(4) 0.9020(3) 0.4598(2) 0.0149(8) Uani 1 1 d . . . . .
C24 C 0.4708(5) 0.8663(4) 0.4715(3) 0.0199(9) Uani 1 1 d . . . . .
H24 H 0.5023 0.8279 0.4340 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5423(5) 0.8869(4) 0.5375(3) 0.0221(10) Uani 1 1 d . . . . .
H25 H 0.6231 0.8627 0.5451 0.027 Uiso 1 1 calc R . . . .
C26 C 0.4977(5) 0.9426(4) 0.5926(2) 0.0216(9) Uani 1 1 d . . . . .
H26 H 0.5487 0.9578 0.6377 0.026 Uiso 1 1 calc R . . . .
C27 C 0.3784(5) 0.9761(4) 0.5817(2) 0.0202(9) Uani 1 1 d . . . . .
H27 H 0.3449 1.0115 0.6196 0.024 Uiso 1 1 calc R . . . .
C28 C 0.3075(5) 0.9583(3) 0.5159(2) 0.0172(9) Uani 1 1 d . . . . .
H28 H 0.2286 0.9847 0.5090 0.021 Uiso 1 1 calc R . . . .
C29 C -0.2120(5) 0.8432(4) 0.3175(3) 0.0187(9) Uani 1 1 d . . . . .
H29 H -0.2698 0.7693 0.3030 0.022 Uiso 1 1 calc R . . . .
C30 C -0.1923(5) 0.8931(4) 0.3865(3) 0.0209(10) Uani 1 1 d . . . . .
H30 H -0.2379 0.8490 0.4133 0.025 Uiso 1 1 calc R . . . .
C31 C -0.1791(5) 1.0059(4) 0.4163(3) 0.0264(11) Uani 1 1 d . . . . .
H31A H -0.2276 1.0154 0.4560 0.032 Uiso 1 1 calc R . . . .
H31B H -0.2291 1.0285 0.3816 0.032 Uiso 1 1 calc R . . . .
C32 C -0.0229(5) 1.0733(4) 0.4390(3) 0.0250(10) Uani 1 1 d . . . . .
H32A H -0.0196 1.1445 0.4406 0.030 Uiso 1 1 calc R . . . .
H32B H 0.0137 1.0743 0.4858 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0745(5) 1.0372(3) 0.3925(3) 0.0202(10) Uani 1 1 d . . . . .
H33 H 0.1790 1.0735 0.4107 0.024 Uiso 1 1 calc R . . . .
C34 C 0.0387(5) 0.9993(3) 0.3213(3) 0.0187(9) Uani 1 1 d . . . . .
H34 H 0.1233 1.0129 0.2986 0.022 Uiso 1 1 calc R . . . .
C35 C -0.1010(5) 0.9962(4) 0.2789(3) 0.0231(10) Uani 1 1 d . . . . .
H35A H -0.0816 1.0078 0.2353 0.028 Uiso 1 1 calc R . . . .
H35B H -0.1364 1.0527 0.3039 0.028 Uiso 1 1 calc R . . . .
C36 C -0.2190(5) 0.8933(4) 0.2632(3) 0.0253(10) Uani 1 1 d . . . . .
H36A H -0.3142 0.9055 0.2563 0.030 Uiso 1 1 calc R . . . .
H36B H -0.2110 0.8457 0.2198 0.030 Uiso 1 1 calc R . . . .
Rh41 Rh 0.69141(3) 0.36685(2) 0.66166(2) 0.01247(7) Uani 1 1 d . . . . .
P41 P 0.45927(12) 0.36525(9) 0.65800(7) 0.0140(2) Uani 1 1 d . . . . .
N41 N 0.7383(4) 0.5239(3) 0.6655(2) 0.0160(8) Uani 1 1 d . . . . .
C41 C 0.6694(5) 0.5896(4) 0.6853(3) 0.0184(9) Uani 1 1 d . . . . .
H41 H 0.7060 0.6542 0.6784 0.022 Uiso 1 1 calc R . . . .
C42 C 0.5420(4) 0.5785(3) 0.7169(2) 0.0158(8) Uani 1 1 d . . . . .
C43 C 0.4433(5) 0.4843(3) 0.7134(2) 0.0164(9) Uani 1 1 d . . . . .
C44 C 0.3314(5) 0.4864(4) 0.7497(3) 0.0244(11) Uani 1 1 d . . . . .
H44 H 0.2645 0.4236 0.7476 0.029 Uiso 1 1 calc R . . . .
C45 C 0.3166(5) 0.5782(4) 0.7886(3) 0.0283(11) Uani 1 1 d . . . . .
H45 H 0.2416 0.5778 0.8140 0.034 Uiso 1 1 calc R . . . .
C46 C 0.4109(5) 0.6710(4) 0.7908(3) 0.0267(11) Uani 1 1 d . . . . .
H46 H 0.4003 0.7341 0.8173 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5210(5) 0.6707(4) 0.7537(3) 0.0218(10) Uani 1 1 d . . . . .
H47 H 0.5828 0.7340 0.7534 0.026 Uiso 1 1 calc R . . . .
C48 C 0.8693(5) 0.5668(4) 0.6434(3) 0.0201(10) Uani 1 1 d . . . . .
C49 C 0.8740(5) 0.5389(4) 0.5737(3) 0.0230(10) Uani 1 1 d . . . . .
C50 C 1.0023(6) 0.5801(4) 0.5543(3) 0.0304(12) Uani 1 1 d . . . . .
H50 H 1.0067 0.5637 0.5071 0.036 Uiso 1 1 calc R . . . .
C51 C 1.1229(6) 0.6442(4) 0.6020(3) 0.0324(13) Uani 1 1 d . . . . .
C52 C 1.1145(5) 0.6695(4) 0.6707(3) 0.0308(13) Uani 1 1 d . . . . .
H52 H 1.1972 0.7131 0.7036 0.037 Uiso 1 1 calc R . . . .
C53 C 0.9880(5) 0.6330(3) 0.6928(3) 0.0216(10) Uani 1 1 d . . . . .
C54 C 0.7477(6) 0.4649(4) 0.5209(3) 0.0299(11) Uani 1 1 d . . . . .
H54A H 0.7323 0.3963 0.5259 0.045 Uiso 1 1 calc GR . . . .
H54B H 0.7667 0.4629 0.4751 0.045 Uiso 1 1 calc GR . . . .
H54C H 0.6616 0.4873 0.5272 0.045 Uiso 1 1 calc GR . . . .
C55 C 1.2630(7) 0.6858(5) 0.5807(4) 0.053(2) Uani 1 1 d . . . . .
H55A H 1.3285 0.6457 0.5880 0.079 Uiso 1 1 calc GR . . . .
H55B H 1.3069 0.7579 0.6081 0.079 Uiso 1 1 calc GR . . . .
H55C H 1.2440 0.6809 0.5322 0.079 Uiso 1 1 calc GR . . . .
C56 C 0.9817(5) 0.6658(4) 0.7683(3) 0.0309(12) Uani 1 1 d . . . . .
H56A H 0.9324 0.7191 0.7777 0.046 Uiso 1 1 calc GR . . . .
H56B H 1.0796 0.6930 0.7954 0.046 Uiso 1 1 calc GR . . . .
H56C H 0.9291 0.6064 0.7804 0.046 Uiso 1 1 calc GR . . . .
C57 C 0.3649(4) 0.3568(3) 0.5745(2) 0.0148(8) Uani 1 1 d . . . . .
C58 C 0.4084(5) 0.3071(4) 0.5160(2) 0.0193(9) Uani 1 1 d . . . . .
H58 H 0.4896 0.2821 0.5201 0.023 Uiso 1 1 calc R . . . .
C59 C 0.3322(5) 0.2942(4) 0.4518(3) 0.0255(11) Uani 1 1 d . . . . .
H59 H 0.3612 0.2594 0.4121 0.031 Uiso 1 1 calc R . . . .
C60 C 0.2148(5) 0.3313(4) 0.4448(3) 0.0224(10) Uani 1 1 d . . . . .
H60 H 0.1643 0.3228 0.4006 0.027 Uiso 1 1 calc R . . . .
C61 C 0.1723(5) 0.3809(4) 0.5026(3) 0.0232(10) Uani 1 1 d . . . . .
H61 H 0.0913 0.4059 0.4982 0.028 Uiso 1 1 calc R . . . .
C62 C 0.2471(5) 0.3947(3) 0.5676(3) 0.0191(9) Uani 1 1 d . . . . .
H62 H 0.2178 0.4299 0.6071 0.023 Uiso 1 1 calc R . . . .
C63 C 0.3388(5) 0.2657(4) 0.6823(2) 0.0161(9) Uani 1 1 d . . . . .
C64 C 0.3671(5) 0.2625(4) 0.7497(3) 0.0232(10) Uani 1 1 d . . . . .
H64 H 0.4469 0.3123 0.7816 0.028 Uiso 1 1 calc R . . . .
C65 C 0.2789(5) 0.1868(4) 0.7698(3) 0.0274(11) Uani 1 1 d . . . . .
H65 H 0.2983 0.1853 0.8155 0.033 Uiso 1 1 calc R . . . .
C66 C 0.1625(5) 0.1134(4) 0.7236(3) 0.0248(11) Uani 1 1 d . . . . .
H66 H 0.1016 0.0619 0.7374 0.030 Uiso 1 1 calc R . . . .
C67 C 0.1361(5) 0.1158(4) 0.6570(3) 0.0217(10) Uani 1 1 d . . . . .
H67 H 0.0574 0.0650 0.6250 0.026 Uiso 1 1 calc R . . . .
C68 C 0.2233(5) 0.1920(3) 0.6361(3) 0.0182(9) Uani 1 1 d . . . . .
H68 H 0.2034 0.1931 0.5904 0.022 Uiso 1 1 calc R . . . .
C69 C 0.6613(5) 0.2216(4) 0.6829(3) 0.0206(10) Uani 1 1 d . . . . .
H69 H 0.5759 0.2032 0.7043 0.025 Uiso 1 1 calc R . . . .
C70 C 0.6258(5) 0.2052(3) 0.6132(3) 0.0187(9) Uani 1 1 d . . . . .
H70 H 0.5205 0.1755 0.5939 0.022 Uiso 1 1 calc R . . . .
C71 C 0.7202(5) 0.1791(4) 0.5624(2) 0.0220(9) Uani 1 1 d . . . . .
H71A H 0.6857 0.1931 0.5201 0.026 Uiso 1 1 calc R . . . .
H71B H 0.7101 0.1047 0.5505 0.026 Uiso 1 1 calc R . . . .
C72 C 0.8809(5) 0.2391(4) 0.5882(3) 0.0216(10) Uani 1 1 d . . . . .
H72A H 0.9275 0.2024 0.6143 0.026 Uiso 1 1 calc R . . . .
H72B H 0.9277 0.2412 0.5484 0.026 Uiso 1 1 calc R . . . .
C73 C 0.9036(5) 0.3472(4) 0.6331(3) 0.0180(10) Uani 1 1 d . . . . .
H73 H 0.9556 0.4013 0.6145 0.022 Uiso 1 1 calc R . . . .
C74 C 0.9205(5) 0.3774(4) 0.7026(3) 0.0214(11) Uani 1 1 d . . . . .
H74 H 0.9830 0.4494 0.7252 0.026 Uiso 1 1 calc R . . . .
C75 C 0.9158(6) 0.3096(4) 0.7483(3) 0.0295(12) Uani 1 1 d . . . . .
H75A H 0.9003 0.3464 0.7935 0.035 Uiso 1 1 calc R . . . .
H75B H 1.0096 0.2953 0.7551 0.035 Uiso 1 1 calc R . . . .
C76 C 0.7948(5) 0.2066(4) 0.7176(3) 0.0255(10) Uani 1 1 d . . . . .
H76A H 0.8291 0.1578 0.6841 0.031 Uiso 1 1 calc R . . . .
H76B H 0.7714 0.1767 0.7545 0.031 Uiso 1 1 calc R . . . .
Rh81 Rh 0.01199(3) 0.00183(2) 1.00042(2) 0.01351(7) Uani 1 1 d . . . . .
P81 P 0.24047(12) -0.00353(9) 0.99658(6) 0.0139(2) Uani 1 1 d . . . . .
N81 N 0.0879(4) 0.1639(3) 1.0141(2) 0.0166(7) Uani 1 1 d . . . . .
C81 C 0.2156(5) 0.2255(3) 1.0387(2) 0.0192(9) Uani 1 1 d . . . . .
H81 H 0.2271 0.2940 1.0382 0.023 Uiso 1 1 calc R . . . .
C82 C 0.3459(4) 0.2062(3) 1.0674(2) 0.0180(8) Uani 1 1 d . . . . .
C83 C 0.3714(4) 0.1103(3) 1.0564(2) 0.0149(8) Uani 1 1 d . . . . .
C84 C 0.4996(4) 0.1054(3) 1.0901(2) 0.0184(8) Uani 1 1 d . . . . .
H84 H 0.5182 0.0409 1.0827 0.022 Uiso 1 1 calc R . . . .
C85 C 0.6008(5) 0.1927(4) 1.1343(3) 0.0239(10) Uani 1 1 d . . . . .
H85 H 0.6865 0.1874 1.1576 0.029 Uiso 1 1 calc R . . . .
C86 C 0.5774(5) 0.2865(4) 1.1442(3) 0.0284(11) Uani 1 1 d . . . . .
H86 H 0.6467 0.3463 1.1744 0.034 Uiso 1 1 calc R . . . .
C87 C 0.4529(5) 0.2940(4) 1.1101(3) 0.0247(10) Uani 1 1 d . . . . .
H87 H 0.4393 0.3598 1.1157 0.030 Uiso 1 1 calc R . . . .
C88 C -0.0181(5) 0.2124(3) 0.9952(2) 0.0183(9) Uani 1 1 d . . . . .
C89 C -0.0714(5) 0.1926(4) 0.9262(2) 0.0207(9) Uani 1 1 d . . . . .
C90 C -0.1784(6) 0.2354(4) 0.9088(3) 0.0314(12) Uani 1 1 d . . . . .
H90 H -0.2155 0.2230 0.8619 0.038 Uiso 1 1 calc R . . . .
C91 C -0.2328(6) 0.2961(4) 0.9586(3) 0.0326(12) Uani 1 1 d . . . . .
C92 C -0.1754(6) 0.3157(4) 1.0267(3) 0.0288(11) Uani 1 1 d . . . . .
H92 H -0.2115 0.3571 1.0608 0.035 Uiso 1 1 calc R . . . .
C93 C -0.0661(5) 0.2764(4) 1.0468(2) 0.0205(9) Uani 1 1 d . . . . .
C94 C -0.0158(6) 0.1269(4) 0.8711(3) 0.0272(10) Uani 1 1 d . . . . .
H94A H 0.0890 0.1442 0.8837 0.041 Uiso 1 1 calc GR . . . .
H94B H -0.0414 0.1396 0.8277 0.041 Uiso 1 1 calc GR . . . .
H94C H -0.0588 0.0543 0.8661 0.041 Uiso 1 1 calc GR . . . .
C95 C -0.3516(9) 0.3395(6) 0.9377(4) 0.064(3) Uani 1 1 d . . . . .
H95A H -0.3336 0.3628 0.8981 0.096 Uiso 1 1 calc GR . . . .
H95B H -0.3539 0.3975 0.9758 0.096 Uiso 1 1 calc GR . . . .
H95C H -0.4442 0.2861 0.9257 0.096 Uiso 1 1 calc GR . . . .
C96 C -0.0046(5) 0.3023(4) 1.1218(2) 0.0244(10) Uani 1 1 d . . . . .
H96A H 0.0026 0.2397 1.1319 0.037 Uiso 1 1 calc GR . . . .
H96B H -0.0676 0.3323 1.1492 0.037 Uiso 1 1 calc GR . . . .
H96C H 0.0912 0.3518 1.1328 0.037 Uiso 1 1 calc GR . . . .
C97 C 0.2943(5) -0.0068(3) 0.9147(2) 0.0170(8) Uani 1 1 d . . . . .
C98 C 0.4379(5) 0.0296(4) 0.9100(3) 0.0237(10) Uani 1 1 d . . . . .
H98 H 0.5091 0.0650 0.9502 0.028 Uiso 1 1 calc R . . . .
C99 C 0.4763(6) 0.0138(4) 0.8460(3) 0.0282(11) Uani 1 1 d . . . . .
H99 H 0.5742 0.0384 0.8430 0.034 Uiso 1 1 calc R . . . .
C100 C 0.3759(6) -0.0364(4) 0.7876(3) 0.0281(11) Uani 1 1 d . . . . .
H100 H 0.4045 -0.0474 0.7445 0.034 Uiso 1 1 calc R . . . .
C101 C 0.2304(5) -0.0720(4) 0.7909(2) 0.0240(10) Uani 1 1 d . . . . .
H101 H 0.1599 -0.1063 0.7503 0.029 Uiso 1 1 calc R . . . .
C102 C 0.1915(5) -0.0561(3) 0.8542(2) 0.0184(8) Uani 1 1 d . . . . .
H102 H 0.0931 -0.0792 0.8568 0.022 Uiso 1 1 calc R . . . .
C103 C 0.2930(4) -0.1090(3) 1.0165(2) 0.0175(8) Uani 1 1 d . . . . .
C104 C 0.2899(4) -0.1191(3) 1.0818(2) 0.0189(9) Uani 1 1 d . . . . .
H104 H 0.2575 -0.0725 1.1144 0.023 Uiso 1 1 calc R . . . .
C105 C 0.3337(5) -0.1966(4) 1.0994(3) 0.0245(10) Uani 1 1 d . . . . .
H105 H 0.3333 -0.2023 1.1441 0.029 Uiso 1 1 calc R . . . .
C106 C 0.3778(5) -0.2654(4) 1.0512(3) 0.0293(11) Uani 1 1 d . . . . .
H106 H 0.4081 -0.3185 1.0630 0.035 Uiso 1 1 calc R . . . .
C107 C 0.3783(5) -0.2578(4) 0.9866(3) 0.0271(11) Uani 1 1 d . . . . .
H107 H 0.4079 -0.3062 0.9540 0.033 Uiso 1 1 calc R . . . .
C108 C 0.3364(5) -0.1810(4) 0.9682(3) 0.0225(10) Uani 1 1 d . . . . .
H108 H 0.3369 -0.1767 0.9232 0.027 Uiso 1 1 calc R . . . .
C109 C -0.1968(5) 0.0150(4) 1.0345(3) 0.0202(10) Uani 1 1 d . . . . .
H109 H -0.1985 0.0871 1.0555 0.024 Uiso 1 1 calc R . . . .
C110 C -0.2258(5) -0.0175(4) 0.9645(3) 0.0187(10) Uani 1 1 d . . . . .
H110 H -0.2430 0.0358 0.9439 0.022 Uiso 1 1 calc R . . . .
C111 C -0.3000(5) -0.1256(4) 0.9199(3) 0.0234(10) Uani 1 1 d . . . . .
H11A H -0.3600 -0.1239 0.8786 0.028 Uiso 1 1 calc R . . . .
H11B H -0.3647 -0.1613 0.9449 0.028 Uiso 1 1 calc R . . . .
C112 C -0.1942(5) -0.1869(4) 0.8978(3) 0.0247(10) Uani 1 1 d . . . . .
H11C H -0.2446 -0.2611 0.8855 0.030 Uiso 1 1 calc R . . . .
H11D H -0.1634 -0.1733 0.8564 0.030 Uiso 1 1 calc R . . . .
C113 C -0.0641(5) -0.1612(3) 0.9517(3) 0.0215(10) Uani 1 1 d . . . . .
H113 H 0.0122 -0.1916 0.9349 0.026 Uiso 1 1 calc R . . . .
C114 C -0.0598(5) -0.1427(3) 1.0213(3) 0.0224(10) Uani 1 1 d . . . . .
H114 H 0.0196 -0.1619 1.0446 0.027 Uiso 1 1 calc R . . . .
C115 C -0.1924(5) -0.1540(4) 1.0544(3) 0.0253(10) Uani 1 1 d . . . . .
H11E H -0.1747 -0.1788 1.0941 0.030 Uiso 1 1 calc R . . . .
H11F H -0.2752 -0.2062 1.0211 0.030 Uiso 1 1 calc R . . . .
C116 C -0.2305(5) -0.0530(4) 1.0784(3) 0.0244(10) Uani 1 1 d . . . . .
H11G H -0.3345 -0.0689 1.0794 0.029 Uiso 1 1 calc R . . . .
H11H H -0.1774 -0.0151 1.1257 0.029 Uiso 1 1 calc R . . . .
F11 F 0.6950(4) 0.9389(3) 0.74529(19) 0.0572(11) Uani 1 1 d D U . . .
F12 F 0.8824(4) 0.8738(3) 0.74520(19) 0.0582(11) Uani 1 1 d D U . . .
F13 F 0.6917(4) 0.8048(2) 0.65748(17) 0.0408(8) Uani 1 1 d D U . . .
F14 F 0.8416(4) 0.9607(3) 0.6716(2) 0.0538(10) Uani 1 1 d D U . . .
B1 B 0.7782(5) 0.8946(4) 0.7049(3) 0.0271(12) Uani 1 1 d D U . . .
F21 F 0.7635(5) 0.3562(4) 0.3204(4) 0.123(3) Uani 1 1 d D U . . .
F22 F 0.9910(5) 0.4309(3) 0.3727(3) 0.0893(19) Uani 1 1 d D U . . .
F23 F 0.8871(5) 0.2703(4) 0.3654(4) 0.111(3) Uani 1 1 d D U . . .
F24 F 0.9310(14) 0.3072(10) 0.2779(5) 0.235(5) Uani 1 1 d D U . . .
B2 B 0.8934(7) 0.3418(5) 0.3348(4) 0.0370(15) Uani 1 1 d D U . . .
F31 F 0.6342(4) 0.6575(3) 0.1380(2) 0.0466(9) Uani 1 1 d D U . . .
F32 F 0.6649(4) 0.4997(3) 0.0990(2) 0.0431(9) Uani 1 1 d D U . . .
F33 F 0.4401(4) 0.5188(3) 0.0925(3) 0.0595(12) Uani 1 1 d D U . . .
F34 F 0.5897(6) 0.5769(3) 0.0257(2) 0.0729(14) Uani 1 1 d D U . . .
B3 B 0.5814(8) 0.5618(5) 0.0888(4) 0.0366(14) Uani 1 1 d D U . . .
Cl1 Cl 0.3249(2) 0.30877(12) 0.26727(9) 0.0565(5) Uani 1 1 d . . . . .
Cl2 Cl 0.14386(14) 0.10848(10) 0.17726(7) 0.0308(3) Uani 1 1 d . . . . .
C201 C 0.1840(8) 0.2012(5) 0.2593(3) 0.0460(16) Uani 1 1 d . . . . .
H20A H 0.0973 0.2228 0.2681 0.055 Uiso 1 1 calc R . . . .
H20B H 0.2090 0.1693 0.2943 0.055 Uiso 1 1 calc R . . . .
Cl3 Cl 0.01805(15) 0.75854(11) 0.18627(8) 0.0391(3) Uani 1 1 d . . . . .
Cl4 Cl 0.0824(2) 0.57165(13) 0.11777(10) 0.0570(5) Uani 1 1 d . . . . .
C202 C -0.0188(6) 0.6546(4) 0.1099(3) 0.0372(13) Uani 1 1 d . . . . .
H20C H -0.1223 0.6164 0.0992 0.045 Uiso 1 1 calc R . . . .
H20D H 0.0035 0.6815 0.0716 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2653(12) . ?
Rh1 N1 2.131(4) . ?
Rh1 C29 2.277(4) . ?
Rh1 C30 2.284(5) . ?
Rh1 C33 2.138(4) . ?
Rh1 C34 2.156(5) . ?
P1 C3 1.819(5) . ?
P1 C17 1.824(5) . ?
P1 C23 1.826(5) . ?
N1 C1 1.293(6) . ?
N1 C8 1.459(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.456(6) . ?
C2 C3 1.410(6) . ?
C2 C7 1.390(6) . ?
C3 C4 1.391(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C13 1.382(6) . ?
C9 C10 1.396(7) . ?
C9 C14 1.516(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(8) . ?
C11 C12 1.370(8) . ?
C11 C15 1.511(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(7) . ?
C13 C16 1.516(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.395(7) . ?
C17 C22 1.403(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(6) . ?
C23 C28 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(6) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.379(7) . ?
C29 C36 1.486(7) . ?
C30 H30 1.0000 . ?
C30 C31 1.514(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.395(7) . ?
C34 H34 1.0000 . ?
C34 C35 1.523(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.544(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Rh41 P41 2.2587(12) . ?
Rh41 N41 2.129(4) . ?
Rh41 C69 2.170(5) . ?
Rh41 C70 2.129(4) . ?
Rh41 C73 2.283(5) . ?
Rh41 C74 2.259(5) . ?
P41 C43 1.818(5) . ?
P41 C57 1.824(5) . ?
P41 C63 1.821(5) . ?
N41 C41 1.286(6) . ?
N41 C48 1.456(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.466(6) . ?
C42 C43 1.416(6) . ?
C42 C47 1.398(6) . ?
C43 C44 1.398(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(7) . ?
C48 C53 1.397(7) . ?
C49 C50 1.398(7) . ?
C49 C54 1.502(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(9) . ?
C51 C52 1.387(9) . ?
C51 C55 1.515(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(7) . ?
C53 C56 1.518(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.396(6) . ?
C57 C62 1.395(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.407(7) . ?
C63 C68 1.383(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.398(7) . ?
C68 H68 0.9500 . ?
C69 H69 1.0000 . ?
C69 C70 1.386(7) . ?
C69 C76 1.509(7) . ?
C70 H70 1.0000 . ?
C70 C71 1.508(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.543(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.506(7) . ?
C73 H73 1.0000 . ?
C73 C74 1.364(7) . ?
C74 H74 1.0000 . ?
C74 C75 1.514(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.550(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Rh81 P81 2.2654(12) . ?
Rh81 N81 2.155(4) . ?
Rh81 C109 2.269(4) . ?
Rh81 C110 2.286(4) . ?
Rh81 C113 2.147(4) . ?
Rh81 C114 2.164(5) . ?
P81 C83 1.820(4) . ?
P81 C97 1.823(5) . ?
P81 C103 1.822(4) . ?
N81 C81 1.287(6) . ?
N81 C88 1.451(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.463(6) . ?
C82 C83 1.402(6) . ?
C82 C87 1.405(6) . ?
C83 C84 1.392(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.386(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.365(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.391(7) . ?
C88 C93 1.408(6) . ?
C89 C90 1.392(7) . ?
C89 C94 1.511(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.399(7) . ?
C91 C92 1.383(7) . ?
C91 C95 1.516(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.395(6) . ?
C93 C96 1.509(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.395(6) . ?
C97 C102 1.401(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.393(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.361(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.403(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.401(6) . ?
C103 C108 1.406(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.389(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.382(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.371(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.379(7) . ?
C108 H108 0.9500 . ?
C109 H109 1.0000 . ?
C109 C110 1.368(7) . ?
C109 C116 1.497(7) . ?
C110 H110 1.0000 . ?
C110 C111 1.502(7) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.539(6) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.493(7) . ?
C113 H113 1.0000 . ?
C113 C114 1.387(7) . ?
C114 H114 1.0000 . ?
C114 C115 1.529(7) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C115 C116 1.532(7) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
F11 B1 1.370(5) . ?
F12 B1 1.383(5) . ?
F13 B1 1.379(5) . ?
F14 B1 1.374(6) . ?
F21 B2 1.350(8) . ?
F22 B2 1.348(7) . ?
F23 B2 1.322(8) . ?
F24 B2 1.281(10) . ?
F31 B3 1.388(7) . ?
F32 B3 1.377(7) . ?
F33 B3 1.386(8) . ?
F34 B3 1.386(8) . ?
Cl1 C201 1.736(6) . ?
Cl2 C201 1.774(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
Cl3 C202 1.774(6) . ?
Cl4 C202 1.739(6) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 C29 162.00(13) . . ?
P1 Rh1 C30 162.69(14) . . ?
N1 Rh1 P1 86.65(10) . . ?
N1 Rh1 C29 92.88(16) . . ?
N1 Rh1 C30 96.19(16) . . ?
N1 Rh1 C33 159.09(17) . . ?
N1 Rh1 C34 162.98(16) . . ?
C29 Rh1 C30 35.20(18) . . ?
C33 Rh1 P1 91.01(13) . . ?
C33 Rh1 C29 95.63(17) . . ?
C33 Rh1 C30 80.25(18) . . ?
C33 Rh1 C34 37.92(19) . . ?
C34 Rh1 P1 95.72(13) . . ?
C34 Rh1 C29 79.69(17) . . ?
C34 Rh1 C30 86.57(18) . . ?
C3 P1 Rh1 110.85(15) . . ?
C3 P1 C17 105.2(2) . . ?
C3 P1 C23 103.3(2) . . ?
C17 P1 Rh1 117.73(15) . . ?
C17 P1 C23 103.6(2) . . ?
C23 P1 Rh1 114.74(15) . . ?
C1 N1 Rh1 129.0(3) . . ?
C1 N1 C8 113.8(4) . . ?
C8 N1 Rh1 116.9(3) . . ?
N1 C1 H1 115.5 . . ?
N1 C1 C2 129.1(4) . . ?
C2 C1 H1 115.5 . . ?
C3 C2 C1 126.1(4) . . ?
C7 C2 C1 115.0(4) . . ?
C7 C2 C3 118.9(4) . . ?
C2 C3 P1 118.9(3) . . ?
C4 C3 P1 122.1(4) . . ?
C4 C3 C2 119.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(5) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 121.3(5) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 N1 119.2(4) . . ?
C13 C8 N1 118.6(4) . . ?
C13 C8 C9 122.2(4) . . ?
C8 C9 C14 121.1(4) . . ?
C10 C9 C8 117.9(5) . . ?
C10 C9 C14 120.9(5) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C15 120.0(6) . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 C15 121.2(6) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 117.7(5) . . ?
C8 C13 C16 123.1(4) . . ?
C12 C13 C16 119.2(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 120.1(3) . . ?
C18 C17 C22 118.4(4) . . ?
C22 C17 P1 121.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(5) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P1 121.4(4) . . ?
C28 C23 P1 119.9(3) . . ?
C28 C23 C24 118.6(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
Rh1 C29 H29 114.4 . . ?
C30 C29 Rh1 72.7(3) . . ?
C30 C29 H29 114.4 . . ?
C30 C29 C36 124.6(5) . . ?
C36 C29 Rh1 108.2(3) . . ?
C36 C29 H29 114.4 . . ?
Rh1 C30 H30 114.4 . . ?
C29 C30 Rh1 72.1(3) . . ?
C29 C30 H30 114.4 . . ?
C29 C30 C31 124.0(5) . . ?
C31 C30 Rh1 109.9(3) . . ?
C31 C30 H30 114.4 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.8(4) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.3(4) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
Rh1 C33 H33 113.9 . . ?
C32 C33 Rh1 110.0(3) . . ?
C32 C33 H33 113.9 . . ?
C34 C33 Rh1 71.8(3) . . ?
C34 C33 C32 125.3(4) . . ?
C34 C33 H33 113.9 . . ?
Rh1 C34 H34 113.4 . . ?
C33 C34 Rh1 70.3(3) . . ?
C33 C34 H34 113.4 . . ?
C33 C34 C35 124.6(4) . . ?
C35 C34 Rh1 114.7(3) . . ?
C35 C34 H34 113.4 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C34 C35 C36 112.8(4) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C29 C36 C35 114.1(4) . . ?
C29 C36 H36A 108.7 . . ?
C29 C36 H36B 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
P41 Rh41 C73 163.85(13) . . ?
P41 Rh41 C74 160.83(14) . . ?
N41 Rh41 P41 87.32(10) . . ?
N41 Rh41 C69 166.82(17) . . ?
N41 Rh41 C73 95.32(16) . . ?
N41 Rh41 C74 94.72(17) . . ?
C69 Rh41 P41 94.75(13) . . ?
C69 Rh41 C73 86.30(18) . . ?
C69 Rh41 C74 79.12(18) . . ?
C70 Rh41 P41 90.24(12) . . ?
C70 Rh41 N41 155.55(17) . . ?
C70 Rh41 C69 37.61(18) . . ?
C70 Rh41 C73 80.76(17) . . ?
C70 Rh41 C74 95.49(17) . . ?
C74 Rh41 C73 34.94(18) . . ?
C43 P41 Rh41 111.60(15) . . ?
C43 P41 C57 103.0(2) . . ?
C43 P41 C63 104.1(2) . . ?
C57 P41 Rh41 114.32(15) . . ?
C63 P41 Rh41 118.56(16) . . ?
C63 P41 C57 103.6(2) . . ?
C41 N41 Rh41 130.3(3) . . ?
C41 N41 C48 112.9(4) . . ?
C48 N41 Rh41 116.8(3) . . ?
N41 C41 H41 115.6 . . ?
N41 C41 C42 128.9(4) . . ?
C42 C41 H41 115.6 . . ?
C43 C42 C41 125.6(4) . . ?
C47 C42 C41 115.1(4) . . ?
C47 C42 C43 119.3(4) . . ?
C42 C43 P41 119.2(3) . . ?
C44 C43 P41 121.9(4) . . ?
C44 C43 C42 118.8(4) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.1(5) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
C49 C48 N41 119.4(4) . . ?
C53 C48 N41 118.7(4) . . ?
C53 C48 C49 122.0(4) . . ?
C48 C49 C50 117.8(5) . . ?
C48 C49 C54 121.8(4) . . ?
C50 C49 C54 120.4(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 118.7(5) . . ?
C50 C51 C55 121.4(6) . . ?
C52 C51 C55 119.8(6) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 121.9(5) . . ?
C53 C52 H52 119.0 . . ?
C48 C53 C56 122.0(4) . . ?
C52 C53 C48 117.7(5) . . ?
C52 C53 C56 120.3(5) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 P41 118.7(3) . . ?
C62 C57 P41 121.8(4) . . ?
C62 C57 C58 119.4(4) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(5) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.1(5) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(4) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C61 119.9(4) . . ?
C57 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 P41 118.6(4) . . ?
C68 C63 P41 122.0(4) . . ?
C68 C63 C64 119.3(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.3(5) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.3(5) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 121.0(5) . . ?
C68 C67 H67 119.5 . . ?
C63 C68 C67 119.7(5) . . ?
C63 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
Rh41 C69 H69 113.4 . . ?
C70 C69 Rh41 69.6(3) . . ?
C70 C69 H69 113.4 . . ?
C70 C69 C76 124.4(4) . . ?
C76 C69 Rh41 115.3(3) . . ?
C76 C69 H69 113.4 . . ?
Rh41 C70 H70 114.0 . . ?
C69 C70 Rh41 72.8(3) . . ?
C69 C70 H70 114.0 . . ?
C69 C70 C71 125.1(4) . . ?
C71 C70 Rh41 109.1(3) . . ?
C71 C70 H70 114.0 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
C70 C71 C72 114.1(4) . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C71 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 C71 112.5(4) . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
Rh41 C73 H73 114.0 . . ?
C72 C73 Rh41 110.0(3) . . ?
C72 C73 H73 114.0 . . ?
C74 C73 Rh41 71.5(3) . . ?
C74 C73 C72 125.3(5) . . ?
C74 C73 H73 114.0 . . ?
Rh41 C74 H74 113.6 . . ?
C73 C74 Rh41 73.5(3) . . ?
C73 C74 H74 113.6 . . ?
C73 C74 C75 126.9(5) . . ?
C75 C74 Rh41 107.6(3) . . ?
C75 C74 H74 113.6 . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C74 C75 C76 112.0(4) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C69 C76 C75 111.3(4) . . ?
C69 C76 H76A 109.4 . . ?
C69 C76 H76B 109.4 . . ?
C75 C76 H76A 109.4 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
P81 Rh81 C109 164.69(13) . . ?
P81 Rh81 C110 160.08(13) . . ?
N81 Rh81 P81 87.66(10) . . ?
N81 Rh81 C109 92.43(16) . . ?
N81 Rh81 C110 96.75(16) . . ?
N81 Rh81 C114 161.79(17) . . ?
C109 Rh81 C110 34.95(18) . . ?
C113 Rh81 P81 89.63(12) . . ?
C113 Rh81 N81 160.66(17) . . ?
C113 Rh81 C109 95.16(18) . . ?
C113 Rh81 C110 79.78(17) . . ?
C113 Rh81 C114 37.53(19) . . ?
C114 Rh81 P81 95.61(12) . . ?
C114 Rh81 C109 79.73(18) . . ?
C114 Rh81 C110 86.25(18) . . ?
C83 P81 Rh81 111.87(14) . . ?
C83 P81 C97 103.5(2) . . ?
C83 P81 C103 103.5(2) . . ?
C97 P81 Rh81 115.04(15) . . ?
C103 P81 Rh81 118.08(15) . . ?
C103 P81 C97 103.2(2) . . ?
C81 N81 Rh81 128.7(3) . . ?
C81 N81 C88 114.5(4) . . ?
C88 N81 Rh81 116.8(3) . . ?
N81 C81 H81 115.0 . . ?
N81 C81 C82 130.0(4) . . ?
C82 C81 H81 115.0 . . ?
C83 C82 C81 126.2(4) . . ?
C83 C82 C87 118.7(4) . . ?
C87 C82 C81 115.0(4) . . ?
C82 C83 P81 119.7(3) . . ?
C84 C83 P81 121.6(3) . . ?
C84 C83 C82 118.7(4) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 C83 121.4(4) . . ?
C85 C84 H84 119.3 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.1 . . ?
C85 C86 C87 119.8(4) . . ?
C87 C86 H86 120.1 . . ?
C82 C87 H87 119.4 . . ?
C86 C87 C82 121.2(4) . . ?
C86 C87 H87 119.4 . . ?
C89 C88 N81 118.7(4) . . ?
C89 C88 C93 121.8(4) . . ?
C93 C88 N81 119.4(4) . . ?
C88 C89 C90 118.1(4) . . ?
C88 C89 C94 121.6(4) . . ?
C90 C89 C94 120.3(4) . . ?
C89 C90 H90 119.1 . . ?
C89 C90 C91 121.8(5) . . ?
C91 C90 H90 119.1 . . ?
C90 C91 C95 120.2(5) . . ?
C92 C91 C90 118.5(5) . . ?
C92 C91 C95 121.3(5) . . ?
C91 C92 H92 119.0 . . ?
C91 C92 C93 122.0(5) . . ?
C93 C92 H92 119.0 . . ?
C88 C93 C96 122.4(4) . . ?
C92 C93 C88 117.7(4) . . ?
C92 C93 C96 119.9(4) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 P81 121.7(4) . . ?
C98 C97 C102 118.6(4) . . ?
C102 C97 P81 119.3(3) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 C97 119.7(5) . . ?
C99 C98 H98 120.1 . . ?
C98 C99 H99 119.4 . . ?
C100 C99 C98 121.1(5) . . ?
C100 C99 H99 119.4 . . ?
C99 C100 H100 119.8 . . ?
C99 C100 C101 120.3(5) . . ?
C101 C100 H100 119.8 . . ?
C100 C101 H101 120.6 . . ?
C102 C101 C100 118.9(4) . . ?
C102 C101 H101 120.6 . . ?
C97 C102 H102 119.3 . . ?
C101 C102 C97 121.3(4) . . ?
C101 C102 H102 119.3 . . ?
C104 C103 P81 119.2(3) . . ?
C104 C103 C108 118.7(4) . . ?
C108 C103 P81 122.1(4) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.7(4) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 120.3 . . ?
C106 C105 C104 119.4(5) . . ?
C106 C105 H105 120.3 . . ?
C105 C106 H106 119.7 . . ?
C107 C106 C105 120.6(5) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 119.5 . . ?
C106 C107 C108 121.1(5) . . ?
C108 C107 H107 119.5 . . ?
C103 C108 H108 120.2 . . ?
C107 C108 C103 119.6(5) . . ?
C107 C108 H108 120.2 . . ?
Rh81 C109 H109 114.3 . . ?
C110 C109 Rh81 73.2(3) . . ?
C110 C109 H109 114.3 . . ?
C110 C109 C116 124.9(5) . . ?
C116 C109 Rh81 107.7(3) . . ?
C116 C109 H109 114.3 . . ?
Rh81 C110 H110 113.8 . . ?
C109 C110 Rh81 71.8(3) . . ?
C109 C110 H110 113.8 . . ?
C109 C110 C111 125.7(5) . . ?
C111 C110 Rh81 110.2(3) . . ?
C111 C110 H110 113.8 . . ?
C110 C111 H11A 109.0 . . ?
C110 C111 H11B 109.0 . . ?
C110 C111 C112 112.8(4) . . ?
H11A C111 H11B 107.8 . . ?
C112 C111 H11A 109.0 . . ?
C112 C111 H11B 109.0 . . ?
C111 C112 H11C 108.9 . . ?
C111 C112 H11D 108.9 . . ?
H11C C112 H11D 107.7 . . ?
C113 C112 C111 113.4(4) . . ?
C113 C112 H11C 108.9 . . ?
C113 C112 H11D 108.9 . . ?
Rh81 C113 H113 113.5 . . ?
C112 C113 Rh81 109.8(3) . . ?
C112 C113 H113 113.5 . . ?
C114 C113 Rh81 71.9(3) . . ?
C114 C113 C112 126.7(4) . . ?
C114 C113 H113 113.5 . . ?
Rh81 C114 H114 113.5 . . ?
C113 C114 Rh81 70.6(3) . . ?
C113 C114 H114 113.5 . . ?
C113 C114 C115 124.4(4) . . ?
C115 C114 Rh81 114.3(3) . . ?
C115 C114 H114 113.5 . . ?
C114 C115 H11E 109.1 . . ?
C114 C115 H11F 109.1 . . ?
C114 C115 C116 112.6(4) . . ?
H11E C115 H11F 107.8 . . ?
C116 C115 H11E 109.1 . . ?
C116 C115 H11F 109.1 . . ?
C109 C116 C115 114.1(4) . . ?
C109 C116 H11G 108.7 . . ?
C109 C116 H11H 108.7 . . ?
C115 C116 H11G 108.7 . . ?
C115 C116 H11H 108.7 . . ?
H11G C116 H11H 107.6 . . ?
F11 B1 F12 109.4(4) . . ?
F11 B1 F13 108.9(4) . . ?
F11 B1 F14 109.3(4) . . ?
F13 B1 F12 109.9(4) . . ?
F14 B1 F12 110.0(4) . . ?
F14 B1 F13 109.4(4) . . ?
F22 B2 F21 110.6(6) . . ?
F23 B2 F21 111.7(6) . . ?
F23 B2 F22 111.1(5) . . ?
F24 B2 F21 107.4(8) . . ?
F24 B2 F22 110.0(9) . . ?
F24 B2 F23 105.8(8) . . ?
F32 B3 F31 110.0(5) . . ?
F32 B3 F33 110.8(5) . . ?
F32 B3 F34 109.1(5) . . ?
F33 B3 F31 108.9(5) . . ?
F33 B3 F34 110.7(6) . . ?
F34 B3 F31 107.2(5) . . ?
Cl1 C201 Cl2 112.8(3) . . ?
Cl1 C201 H20A 109.0 . . ?
Cl1 C201 H20B 109.0 . . ?
Cl2 C201 H20A 109.0 . . ?
Cl2 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
Cl3 C202 H20C 109.4 . . ?
Cl3 C202 H20D 109.4 . . ?
Cl4 C202 Cl3 111.1(3) . . ?
Cl4 C202 H20C 109.4 . . ?
Cl4 C202 H20D 109.4 . . ?
H20C C202 H20D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C3 C2 -39.2(4) . . . . ?
Rh1 P1 C3 C4 143.6(4) . . . . ?
Rh1 P1 C17 C18 -68.4(4) . . . . ?
Rh1 P1 C17 C22 109.7(3) . . . . ?
Rh1 P1 C23 C24 151.9(3) . . . . ?
Rh1 P1 C23 C28 -31.8(4) . . . . ?
Rh1 N1 C1 C2 0.0(7) . . . . ?
Rh1 N1 C8 C9 -73.1(5) . . . . ?
Rh1 N1 C8 C13 104.7(4) . . . . ?
Rh1 C29 C30 C31 102.4(5) . . . . ?
Rh1 C29 C36 C35 -35.7(5) . . . . ?
Rh1 C30 C31 C32 -14.2(6) . . . . ?
Rh1 C33 C34 C35 107.0(4) . . . . ?
Rh1 C34 C35 C36 -10.5(5) . . . . ?
P1 C3 C4 C5 179.3(4) . . . . ?
P1 C17 C18 C19 178.2(4) . . . . ?
P1 C17 C22 C21 -177.3(4) . . . . ?
P1 C23 C24 C25 176.5(4) . . . . ?
P1 C23 C28 C27 -178.1(4) . . . . ?
N1 C1 C2 C3 21.7(8) . . . . ?
N1 C1 C2 C7 -158.8(5) . . . . ?
N1 C8 C9 C10 175.6(4) . . . . ?
N1 C8 C9 C14 -2.1(7) . . . . ?
N1 C8 C13 C12 -175.5(4) . . . . ?
N1 C8 C13 C16 3.1(7) . . . . ?
C1 N1 C8 C9 113.1(5) . . . . ?
C1 N1 C8 C13 -69.1(5) . . . . ?
C1 C2 C3 P1 3.6(6) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
C1 C2 C7 C6 176.2(5) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C3 P1 C17 C18 55.6(4) . . . . ?
C3 P1 C17 C22 -126.3(4) . . . . ?
C3 P1 C23 C24 31.2(4) . . . . ?
C3 P1 C23 C28 -152.5(4) . . . . ?
C3 C2 C7 C6 -4.3(7) . . . . ?
C3 C4 C5 C6 -2.7(8) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C5 C6 C7 C2 3.6(8) . . . . ?
C7 C2 C3 P1 -175.9(4) . . . . ?
C7 C2 C3 C4 1.5(7) . . . . ?
C8 N1 C1 C2 172.8(5) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C8 C13 C12 2.2(7) . . . . ?
C9 C8 C13 C16 -179.2(4) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C9 C10 C11 C15 -177.5(5) . . . . ?
C10 C11 C12 C13 -1.5(8) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C11 C12 C13 C16 -179.1(5) . . . . ?
C13 C8 C9 C10 -2.1(7) . . . . ?
C13 C8 C9 C14 -179.8(4) . . . . ?
C14 C9 C10 C11 177.9(5) . . . . ?
C15 C11 C12 C13 177.6(5) . . . . ?
C17 P1 C3 C2 -167.4(4) . . . . ?
C17 P1 C3 C4 15.3(4) . . . . ?
C17 P1 C23 C24 -78.4(4) . . . . ?
C17 P1 C23 C28 97.9(4) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C17 C22 C21 0.9(7) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C20 C21 C22 1.4(8) . . . . ?
C20 C21 C22 C17 -1.6(7) . . . . ?
C22 C17 C18 C19 0.0(7) . . . . ?
C23 P1 C3 C2 84.2(4) . . . . ?
C23 P1 C3 C4 -93.1(4) . . . . ?
C23 P1 C17 C18 163.7(4) . . . . ?
C23 P1 C17 C22 -18.2(4) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C23 C28 C27 -1.7(7) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C25 C26 C27 C28 -3.0(7) . . . . ?
C26 C27 C28 C23 3.2(7) . . . . ?
C28 C23 C24 C25 0.1(7) . . . . ?
C29 C30 C31 C32 -95.6(6) . . . . ?
C30 C29 C36 C35 45.5(6) . . . . ?
C30 C31 C32 C33 36.7(6) . . . . ?
C31 C32 C33 Rh1 -41.3(5) . . . . ?
C31 C32 C33 C34 40.1(7) . . . . ?
C32 C33 C34 Rh1 -102.0(5) . . . . ?
C32 C33 C34 C35 5.0(7) . . . . ?
C33 C34 C35 C36 -92.8(6) . . . . ?
C34 C35 C36 C29 31.7(6) . . . . ?
C36 C29 C30 Rh1 -100.6(4) . . . . ?
C36 C29 C30 C31 1.8(7) . . . . ?
Rh41 P41 C43 C42 39.8(4) . . . . ?
Rh41 P41 C43 C44 -143.9(4) . . . . ?
Rh41 P41 C57 C58 28.8(4) . . . . ?
Rh41 P41 C57 C62 -153.9(3) . . . . ?
Rh41 P41 C63 C64 62.8(4) . . . . ?
Rh41 P41 C63 C68 -115.4(4) . . . . ?
Rh41 N41 C41 C42 5.8(8) . . . . ?
Rh41 N41 C48 C49 73.4(5) . . . . ?
Rh41 N41 C48 C53 -105.2(4) . . . . ?
Rh41 C69 C70 C71 101.7(5) . . . . ?
Rh41 C69 C76 C75 15.5(5) . . . . ?
Rh41 C70 C71 C72 41.5(5) . . . . ?
Rh41 C73 C74 C75 100.0(5) . . . . ?
Rh41 C74 C75 C76 41.3(5) . . . . ?
P41 C43 C44 C45 -176.4(4) . . . . ?
P41 C57 C58 C59 176.0(4) . . . . ?
P41 C57 C62 C61 -176.0(4) . . . . ?
P41 C63 C64 C65 -179.0(4) . . . . ?
P41 C63 C68 C67 178.5(3) . . . . ?
N41 C41 C42 C43 -20.8(8) . . . . ?
N41 C41 C42 C47 158.7(5) . . . . ?
N41 C48 C49 C50 -178.9(4) . . . . ?
N41 C48 C49 C54 -0.6(7) . . . . ?
N41 C48 C53 C52 177.1(4) . . . . ?
N41 C48 C53 C56 -3.3(7) . . . . ?
C41 N41 C48 C49 -107.2(5) . . . . ?
C41 N41 C48 C53 74.2(6) . . . . ?
C41 C42 C43 P41 -7.2(6) . . . . ?
C41 C42 C43 C44 176.3(5) . . . . ?
C41 C42 C47 C46 -174.9(5) . . . . ?
C42 C43 C44 C45 -0.1(8) . . . . ?
C43 P41 C57 C58 150.1(4) . . . . ?
C43 P41 C57 C62 -32.7(4) . . . . ?
C43 P41 C63 C64 -61.8(4) . . . . ?
C43 P41 C63 C68 120.0(4) . . . . ?
C43 C42 C47 C46 4.7(7) . . . . ?
C43 C44 C45 C46 1.9(9) . . . . ?
C44 C45 C46 C47 -0.4(8) . . . . ?
C45 C46 C47 C42 -2.9(8) . . . . ?
C47 C42 C43 P41 173.3(4) . . . . ?
C47 C42 C43 C44 -3.1(7) . . . . ?
C48 N41 C41 C42 -173.5(5) . . . . ?
C48 C49 C50 C51 1.8(7) . . . . ?
C49 C48 C53 C52 -1.4(7) . . . . ?
C49 C48 C53 C56 178.2(5) . . . . ?
C49 C50 C51 C52 -1.4(8) . . . . ?
C49 C50 C51 C55 178.0(5) . . . . ?
C50 C51 C52 C53 -0.5(8) . . . . ?
C51 C52 C53 C48 1.9(7) . . . . ?
C51 C52 C53 C56 -177.7(5) . . . . ?
C53 C48 C49 C50 -0.3(7) . . . . ?
C53 C48 C49 C54 178.0(4) . . . . ?
C54 C49 C50 C51 -176.5(5) . . . . ?
C55 C51 C52 C53 -179.9(5) . . . . ?
C57 P41 C43 C42 -83.3(4) . . . . ?
C57 P41 C43 C44 93.0(4) . . . . ?
C57 P41 C63 C64 -169.2(4) . . . . ?
C57 P41 C63 C68 12.6(4) . . . . ?
C57 C58 C59 C60 1.0(8) . . . . ?
C58 C57 C62 C61 1.2(7) . . . . ?
C58 C59 C60 C61 -0.7(8) . . . . ?
C59 C60 C61 C62 0.7(7) . . . . ?
C60 C61 C62 C57 -1.0(7) . . . . ?
C62 C57 C58 C59 -1.2(7) . . . . ?
C63 P41 C43 C42 168.8(4) . . . . ?
C63 P41 C43 C44 -14.9(5) . . . . ?
C63 P41 C57 C58 -101.7(4) . . . . ?
C63 P41 C57 C62 75.5(4) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C64 C63 C68 C67 0.4(7) . . . . ?
C64 C65 C66 C67 0.6(8) . . . . ?
C65 C66 C67 C68 -1.0(7) . . . . ?
C66 C67 C68 C63 0.6(7) . . . . ?
C68 C63 C64 C65 -0.8(7) . . . . ?
C69 C70 C71 C72 -40.6(7) . . . . ?
C70 C69 C76 C75 97.2(6) . . . . ?
C70 C71 C72 C73 -35.2(6) . . . . ?
C71 C72 C73 Rh41 11.4(5) . . . . ?
C71 C72 C73 C74 92.5(6) . . . . ?
C72 C73 C74 Rh41 -101.8(4) . . . . ?
C72 C73 C74 C75 -1.8(8) . . . . ?
C73 C74 C75 C76 -41.0(7) . . . . ?
C74 C75 C76 C69 -38.3(6) . . . . ?
C76 C69 C70 Rh41 -107.3(5) . . . . ?
C76 C69 C70 C71 -5.6(8) . . . . ?
Rh81 P81 C83 C82 -36.9(4) . . . . ?
Rh81 P81 C83 C84 145.3(3) . . . . ?
Rh81 P81 C97 C98 154.2(3) . . . . ?
Rh81 P81 C97 C102 -32.2(4) . . . . ?
Rh81 P81 C103 C104 -62.5(4) . . . . ?
Rh81 P81 C103 C108 117.4(3) . . . . ?
Rh81 N81 C81 C82 -2.9(7) . . . . ?
Rh81 N81 C88 C89 -72.8(5) . . . . ?
Rh81 N81 C88 C93 106.0(4) . . . . ?
Rh81 C109 C110 C111 102.3(4) . . . . ?
Rh81 C109 C116 C115 -37.5(5) . . . . ?
Rh81 C110 C111 C112 -12.2(5) . . . . ?
Rh81 C113 C114 C115 106.7(4) . . . . ?
Rh81 C114 C115 C116 -10.8(5) . . . . ?
P81 C83 C84 C85 178.3(4) . . . . ?
P81 C97 C98 C99 171.8(4) . . . . ?
P81 C97 C102 C101 -171.7(4) . . . . ?
P81 C103 C104 C105 -177.9(3) . . . . ?
P81 C103 C108 C107 178.4(4) . . . . ?
N81 C81 C82 C83 20.3(8) . . . . ?
N81 C81 C82 C87 -159.3(5) . . . . ?
N81 C88 C89 C90 176.8(5) . . . . ?
N81 C88 C89 C94 -3.4(7) . . . . ?
N81 C88 C93 C92 -175.5(5) . . . . ?
N81 C88 C93 C96 4.0(7) . . . . ?
C81 N81 C88 C89 109.0(5) . . . . ?
C81 N81 C88 C93 -72.3(6) . . . . ?
C81 C82 C83 P81 4.8(7) . . . . ?
C81 C82 C83 C84 -177.4(4) . . . . ?
C81 C82 C87 C86 175.7(5) . . . . ?
C82 C83 C84 C85 0.5(7) . . . . ?
C83 P81 C97 C98 31.9(4) . . . . ?
C83 P81 C97 C102 -154.5(3) . . . . ?
C83 P81 C103 C104 61.8(4) . . . . ?
C83 P81 C103 C108 -118.4(4) . . . . ?
C83 C82 C87 C86 -3.9(7) . . . . ?
C83 C84 C85 C86 -1.6(8) . . . . ?
C84 C85 C86 C87 0.0(8) . . . . ?
C85 C86 C87 C82 2.8(8) . . . . ?
C87 C82 C83 P81 -175.6(4) . . . . ?
C87 C82 C83 C84 2.3(7) . . . . ?
C88 N81 C81 C82 175.1(5) . . . . ?
C88 C89 C90 C91 -0.5(8) . . . . ?
C89 C88 C93 C92 3.2(7) . . . . ?
C89 C88 C93 C96 -177.3(5) . . . . ?
C89 C90 C91 C92 1.6(9) . . . . ?
C89 C90 C91 C95 -178.7(7) . . . . ?
C90 C91 C92 C93 -0.3(9) . . . . ?
C91 C92 C93 C88 -2.0(8) . . . . ?
C91 C92 C93 C96 178.4(5) . . . . ?
C93 C88 C89 C90 -2.0(7) . . . . ?
C93 C88 C89 C94 177.9(5) . . . . ?
C94 C89 C90 C91 179.7(5) . . . . ?
C95 C91 C92 C93 180.0(6) . . . . ?
C97 P81 C83 C82 87.5(4) . . . . ?
C97 P81 C83 C84 -90.3(4) . . . . ?
C97 P81 C103 C104 169.4(3) . . . . ?
C97 P81 C103 C108 -10.8(4) . . . . ?
C97 C98 C99 C100 0.3(8) . . . . ?
C98 C97 C102 C101 2.1(7) . . . . ?
C98 C99 C100 C101 1.0(8) . . . . ?
C99 C100 C101 C102 -0.7(7) . . . . ?
C100 C101 C102 C97 -0.8(7) . . . . ?
C102 C97 C98 C99 -1.8(7) . . . . ?
C103 P81 C83 C82 -165.1(4) . . . . ?
C103 P81 C83 C84 17.1(4) . . . . ?
C103 P81 C97 C98 -75.7(4) . . . . ?
C103 P81 C97 C102 97.8(4) . . . . ?
C103 C104 C105 C106 -1.3(7) . . . . ?
C104 C103 C108 C107 -1.7(6) . . . . ?
C104 C105 C106 C107 -0.1(7) . . . . ?
C105 C106 C107 C108 0.7(8) . . . . ?
C106 C107 C108 C103 0.2(7) . . . . ?
C108 C103 C104 C105 2.2(6) . . . . ?
C109 C110 C111 C112 -93.9(6) . . . . ?
C110 C109 C116 C115 44.0(6) . . . . ?
C110 C111 C112 C113 35.9(6) . . . . ?
C111 C112 C113 Rh81 -41.9(5) . . . . ?
C111 C112 C113 C114 39.9(7) . . . . ?
C112 C113 C114 Rh81 -101.6(5) . . . . ?
C112 C113 C114 C115 5.1(8) . . . . ?
C113 C114 C115 C116 -93.2(6) . . . . ?
C114 C115 C116 C109 33.1(6) . . . . ?
C116 C109 C110 Rh81 -100.2(4) . . . . ?
C116 C109 C110 C111 2.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            9.78588(12)
_cell_oxdiff_length_b            14.13707(16)
_cell_oxdiff_length_c            20.6977(3)
_cell_oxdiff_angle_alpha         105.6171(11)
_cell_oxdiff_angle_beta          96.4680(11)
_cell_oxdiff_angle_gamma         104.3606(10)
_cell_oxdiff_volume              2621.65(6)
_cell_oxdiff_measurement_reflns_used 28455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 17 -5 0.0467 4.0003 17.0037 -5.0025 -0.0160 0.0663 1.0089
14 -5 -6 0.0520 14.0028 -5.0021 -6.0005 -0.0700 0.9951 0.2104
-11 15 3 0.0660 -11.0025 15.0042 2.9991 0.0667 -0.9135 0.4064
-6 -15 6 0.0387 -6.0007 -15.0030 6.0024 0.0395 -0.2246 -0.9703
0 6 -29 0.0067 0.0016 6.0008 -29.0063 -0.9925 -0.0038 0.1250
-1 -8 29 0.0264 -1.0017 -8.0012 29.0064 0.9668 -0.0373 -0.2670
-7 19 -8 0.0533 -6.9938 18.9870 -7.9947 -0.2478 -0.6727 0.6907
-1 10 20 0.0624 -0.9951 9.9935 19.9816 0.7640 -0.2357 0.6212
8 1 17 0.0536 7.9975 0.9983 16.9797 0.7113 0.4721 0.4574
-7 14 -20 0.0369 -6.9962 13.9902 -19.9835 -0.7072 -0.5828 0.3486
-5 11 19 0.0713 -4.9926 10.9935 18.9853 0.6847 -0.5081 0.5208
4 6 19 0.0435 4.0011 5.9955 18.9797 0.7650 0.1437 0.5872
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_orient_matrix_UB_11      0.0125914000
_diffrn_orient_matrix_UB_12      0.0065647000
_diffrn_orient_matrix_UB_13      0.0355767000
_diffrn_orient_matrix_UB_21      0.0656603000
_diffrn_orient_matrix_UB_22      -0.0122533000
_diffrn_orient_matrix_UB_23      -0.0023996000
_diffrn_orient_matrix_UB_31      0.0366492000
_diffrn_orient_matrix_UB_32      0.0526463000
_diffrn_orient_matrix_UB_33      0.0065823000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   51.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   59.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  179.3850 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   26.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  179.3850 140

#__ type_ start__ end____ width___ exp.time_
  4 omega  -44.00   59.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  -39.9597 206

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   -6.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  144.1373 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   59.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  144.1373 56

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00   33.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   94.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  150.0000 194

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   49.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 10 omega   71.00   99.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega    0.00   26.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   54.00   97.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 13 omega  -43.00   59.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000   83.4748 204

#__ type_ start__ end____ width___ exp.time_
 14 omega    6.00   37.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 15 omega   59.00   85.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega   -3.00   86.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -60.0000 178

#__ type_ start__ end____ width___ exp.time_
 17 omega  -42.00   58.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -77.0000 -113.3884 200

#__ type_ start__ end____ width___ exp.time_
 18 omega  -30.00   60.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000   20.7595 180

#__ type_ start__ end____ width___ exp.time_
 19 omega  -43.00   57.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000   60.0000 200

#__ type_ start__ end____ width___ exp.time_
 20 omega    6.00   96.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   90.0000 180

#__ type_ start__ end____ width___ exp.time_
 21 omega    6.00   96.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  -60.0000 180

;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_diffrn_measurement_specimen_support 'polyimid foil'

# SQUEEZE RESULTS (Version = 140116)                                            
# Ref.: P. v. d. Sluis, A. L. Spek,  Acta Cryst. 1990, A46, 194.                
# Note: Data are Listed for all Voids in the P1 Unit Cell                       
# i.e. Centre of Gravity, Solvent Accessible Volume,                            
# Recovered number of Electrons in the Void and                                 
# Details about the Squeezed Material                                           
loop_                                                                           
  _platon_squeeze_void_nr                                                       
  _platon_squeeze_void_average_x                                                
  _platon_squeeze_void_average_y                                                
  _platon_squeeze_void_average_z                                                
  _platon_squeeze_void_volume                                                   
  _platon_squeeze_void_count_electrons                                          
  _platon_squeeze_void_content                          
   1  0.500 -0.000  0.500       128        41 'disordered dichloromethane'                               
_platon_squeeze_void_probe_radius                  1.20                         
_platon_squeeze_details                           ?                             


