 
data_rk95_sq
# start Validation Reply Form
_vrf_PLAT936_rk95_sq
;
PROBLEM: The Embedded .res File Includes a DAMP Command .      700.0 Report
RESPONSE: The data for this structure were collected more than once. This is 
the best data set. There is very strong ambiguity regarding if the structure 
is centrosymmetric or non-cetrosymmetric. The structure was refined in both
ways as P21 and P21/c. Finally the cetrosymmetric option was elected although
not ideal. This lead to problems modeling the different guest conformations
inside the cage and the need to use the DAMP function to help convergence.
The data were collected immediately after dipping the crystals in 
paratone oil. There is a compatible data set with different cell dimensions
from the simillar crystals after sitting in the paratone oil for over 2 weeks.
;
# end Validation Reply Form  
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety  'C96 H144 N36 Pd6, 1.876(C12 H14 N4), 7.692(N O3) [+ solvent]'
_chemical_formula_sum
 'C118.85 H170.66 N51.31 O23.09 Pd6' 
_chemical_formula_weight          3326.31

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'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    22.2791(5)
_cell_length_b                    41.4992(4)
_cell_length_c                    15.0897(3)
_cell_angle_alpha                 90
_cell_angle_beta                  138.302(4)
_cell_angle_gamma                 90
_cell_volume                      9280.5(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     103541
_cell_measurement_theta_min       4.3590
_cell_measurement_theta_max       78.3570
 
_exptl_crystal_description        irregular
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.190          
_exptl_crystal_F_000              3408
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.178
_exptl_crystal_size_mid           0.103
_exptl_crystal_size_min           0.082
_exptl_absorpt_coefficient_mu     5.127
_shelx_estimated_absorpt_T_min    0.462
_shelx_estimated_absorpt_T_max    0.679
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_correction_T_min   0.557
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             177889
_diffrn_reflns_av_unetI/netI      0.0145
_diffrn_reflns_av_R_equivalents   0.0530
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -48
_diffrn_reflns_limit_k_max        48
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          4.109
_diffrn_reflns_theta_max          65.088
_diffrn_reflns_theta_full         65.088
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              15815
_reflns_number_gt                 14013
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
 
 _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.
;
 
_computing_data_collection        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1487P)²+16.9725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          15815
_refine_ls_number_parameters      990
_refine_ls_number_restraints      225
_refine_ls_R_factor_all           0.0878
_refine_ls_R_factor_gt            0.0826
_refine_ls_wR_factor_ref          0.2508
_refine_ls_wR_factor_gt           0.2441
_refine_ls_goodness_of_fit_ref    1.024
_refine_ls_restrained_S_all       1.052
_refine_ls_shift/su_max           0.041
_refine_ls_shift/su_mean          0.002
 
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 0.43894(2) 0.33062(2) 0.70072(3) 0.08897(11) Uani 1 1 d . . . . .
N1 N 0.4825(3) 0.31015(13) 0.8660(4) 0.1106(16) Uani 1 1 d . . . . .
N2 N 0.3871(3) 0.28563(14) 0.6149(4) 0.1134(15) Uani 1 1 d . . . . .
C1 C 0.4645(5) 0.27442(18) 0.8353(6) 0.143(3) Uani 1 1 d . . . . .
H1A H 0.5162 0.2642 0.8616 0.172 Uiso 1 1 calc R U . . .
H1B H 0.4583 0.2643 0.8875 0.172 Uiso 1 1 calc R U . . .
C2 C 0.3810(4) 0.2691(2) 0.6913(5) 0.136(2) Uani 1 1 d . . . . .
H2A H 0.3726 0.2457 0.6715 0.163 Uiso 1 1 calc R U . . .
H2B H 0.3283 0.2771 0.6669 0.163 Uiso 1 1 calc R U . . .
C3 C 0.4275(4) 0.3240(3) 0.8777(6) 0.180(3) Uani 1 1 d . . . . .
H3A H 0.4456 0.3144 0.9543 0.269 Uiso 1 1 calc R U . . .
H3B H 0.3636 0.3195 0.7963 0.269 Uiso 1 1 calc R U . . .
H3C H 0.4368 0.3474 0.8903 0.269 Uiso 1 1 calc R U . . .
C4 C 0.5798(5) 0.3157(2) 0.9874(6) 0.143(3) Uani 1 1 d . . . . .
H4A H 0.5922 0.3388 1.0004 0.214 Uiso 1 1 calc R U . . .
H4B H 0.6142 0.3051 0.9780 0.214 Uiso 1 1 calc R U . . .
H4C H 0.5977 0.3066 1.0646 0.214 Uiso 1 1 calc R U . . .
C5 C 0.4469(4) 0.26983(16) 0.6133(6) 0.127(2) Uani 1 1 d . . . . .
H5A H 0.4423 0.2815 0.5520 0.190 Uiso 1 1 calc R U . . .
H5B H 0.4278 0.2474 0.5837 0.190 Uiso 1 1 calc R U . . .
H5C H 0.5095 0.2703 0.7031 0.190 Uiso 1 1 calc R U . . .
C6 C 0.2941(4) 0.2872(2) 0.4761(6) 0.134(3) Uani 1 1 d . . . . .
H6A H 0.2709 0.2652 0.4423 0.201 Uiso 1 1 calc R U . . .
H6B H 0.2950 0.2984 0.4199 0.201 Uiso 1 1 calc R U . . .
H6C H 0.2551 0.2988 0.4746 0.201 Uiso 1 1 calc R U . . .
Pd2 Pd 0.91019(2) 0.35628(2) 0.87268(4) 0.08892(14) Uani 0.9222(8) 1 d . . P A 1
N3 N 1.0185(2) 0.34009(16) 1.0633(5) 0.122(2) Uani 0.9222(8) 1 d D . P A 1
N4 N 0.9217(3) 0.31433(14) 0.8125(5) 0.121(2) Uani 0.9222(8) 1 d D . P A 1
C13 C 1.0604(4) 0.3158(3) 1.0545(8) 0.180(4) Uani 0.9222(8) 1 d D . P A 1
H13A H 1.0956 0.3263 1.0457 0.217 Uiso 0.9222(8) 1 calc R U P A 1
H13B H 1.1023 0.3027 1.1370 0.217 Uiso 0.9222(8) 1 calc R U P A 1
C14 C 0.9931(5) 0.2953(2) 0.9419(8) 0.171(4) Uani 0.9222(8) 1 d D . P A 1
H14A H 0.9635 0.2827 0.9567 0.205 Uiso 0.9222(8) 1 calc R U P A 1
H14B H 1.0226 0.2799 0.9336 0.205 Uiso 0.9222(8) 1 calc R U P A 1
C15 C 0.9883(4) 0.3273(2) 1.1179(6) 0.133(3) Uani 0.9222(8) 1 d D . P A 1
H15A H 1.0376 0.3151 1.1994 0.199 Uiso 0.9222(8) 1 calc R U P A 1
H15B H 0.9361 0.3132 1.0518 0.199 Uiso 0.9222(8) 1 calc R U P A 1
H15C H 0.9716 0.3453 1.1381 0.199 Uiso 0.9222(8) 1 calc R U P A 1
C16 C 1.0866(4) 0.3645(2) 1.1577(7) 0.156(4) Uani 0.9222(8) 1 d D . P A 1
H16A H 1.1084 0.3739 1.1262 0.235 Uiso 0.9222(8) 1 calc R U P A 1
H16B H 1.1371 0.3545 1.2451 0.235 Uiso 0.9222(8) 1 calc R U P A 1
H16C H 1.0600 0.3814 1.1653 0.235 Uiso 0.9222(8) 1 calc R U P A 1
C17 C 0.9533(4) 0.3226(3) 0.7583(6) 0.162(3) Uani 0.9222(8) 1 d D . P A 1
H17A H 0.9733 0.3030 0.7499 0.242 Uiso 0.9222(8) 1 calc R U P A 1
H17B H 1.0037 0.3378 0.8183 0.242 Uiso 0.9222(8) 1 calc R U P A 1
H17C H 0.9039 0.3326 0.6705 0.242 Uiso 0.9222(8) 1 calc R U P A 1
C18 C 0.8378(4) 0.2958(2) 0.7191(7) 0.144(3) Uani 0.9222(8) 1 d D . P A 1
H18A H 0.8487 0.2747 0.7039 0.216 Uiso 0.9222(8) 1 calc R U P A 1
H18B H 0.7921 0.3075 0.6344 0.216 Uiso 0.9222(8) 1 calc R U P A 1
H18C H 0.8164 0.2929 0.7563 0.216 Uiso 0.9222(8) 1 calc R U P A 1
Pd2A Pd 0.91751(17) 0.36345(8) 0.9166(2) 0.0500(8) Uiso 0.0778(8) 1 d . . P A 2
N3A N 1.0211(7) 0.3501(4) 1.1087(11) 0.060(10) Uiso 0.0778(8) 1 d D . P A 2
N4A N 0.9358(8) 0.3188(5) 0.8714(10) 0.051(8) Uiso 0.0778(8) 1 d D . P A 2
C13A C 1.0686(10) 0.3249(4) 1.1154(15) 0.081(16) Uiso 0.0778(8) 1 d D . P A 2
H13C H 1.1066 0.3345 1.1100 0.098 Uiso 0.0778(8) 1 calc R U P A 2
H13D H 1.1088 0.3136 1.2017 0.098 Uiso 0.0778(8) 1 calc R U P A 2
C14A C 1.0063(14) 0.3024(4) 1.0083(12) 0.044(8) Uiso 0.0778(8) 1 d D . P A 2
H14C H 0.9750 0.2906 1.0219 0.053 Uiso 0.0778(8) 1 calc R U P A 2
H14D H 1.0403 0.2865 1.0101 0.053 Uiso 0.0778(8) 1 calc R U P A 2
C15A C 0.9884(8) 0.3411(7) 1.1629(12) 0.044(8) Uiso 0.0778(8) 1 d D . P A 2
H15D H 1.0396 0.3343 1.2559 0.065 Uiso 0.0778(8) 1 calc R U P A 2
H15E H 0.9449 0.3234 1.1103 0.065 Uiso 0.0778(8) 1 calc R U P A 2
H15F H 0.9591 0.3598 1.1582 0.065 Uiso 0.0778(8) 1 calc R U P A 2
C16A C 1.0747(5) 0.3788(4) 1.177(3) 0.085(17) Uiso 0.0778(8) 1 d D . P A 2
H16D H 1.0399 0.3953 1.1697 0.127 Uiso 0.0778(8) 1 calc R U P A 2
H16E H 1.1297 0.3739 1.2707 0.127 Uiso 0.0778(8) 1 calc R U P A 2
H16F H 1.0912 0.3868 1.1358 0.127 Uiso 0.0778(8) 1 calc R U P A 2
C17A C 0.9720(8) 0.3234(9) 0.8215(12) 0.053(10) Uiso 0.0778(8) 1 d D . P A 2
H17D H 0.9226 0.3225 0.7239 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H17E H 1.0158 0.3063 0.8567 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H17F H 1.0018 0.3444 0.8506 0.080 Uiso 0.0778(8) 1 calc R U P A 2
C18A C 0.8549(11) 0.2983(7) 0.780(3) 0.064 Uiso 0.0778(8) 1 d D U P A 2
H18D H 0.8053 0.3101 0.6970 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H18E H 0.8377 0.2924 0.8215 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H18F H 0.8678 0.2787 0.7600 0.080 Uiso 0.0778(8) 1 calc R U P A 2
Pd3 Pd 0.89886(2) 0.59248(2) 1.33029(3) 0.07927(12) Uani 0.9279(10) 1 d . . P B 9
Pd3A Pd 0.8749(3) 0.59197(15) 1.3471(5) 0.0919(16) Uiso 0.0721(10) 1 d . . P B 10
N5 N 0.9395(3) 0.63975(13) 1.3782(4) 0.1075(17) Uani 1 1 d . . . . .
N6 N 1.0348(3) 0.58206(15) 1.4875(4) 0.1182(15) Uani 1 1 d . . . . .
C7 C 1.0369(5) 0.63975(17) 1.5085(8) 0.172(5) Uani 1 1 d D . . . .
H7A H 1.0637 0.6604 1.5188 0.206 Uiso 1 1 calc R U . . .
H7B H 1.0431 0.6384 1.5806 0.206 Uiso 1 1 calc R U . . .
C8 C 1.0878(4) 0.61325(18) 1.5243(8) 0.158(3) Uani 1 1 d D U . . .
H8A H 1.1495 0.6122 1.6173 0.190 Uiso 1 1 calc R U . . .
H8B H 1.0924 0.6163 1.4644 0.190 Uiso 1 1 calc R U . . .
C9 C 0.8956(5) 0.65682(19) 1.4027(6) 0.144(3) Uani 1 1 d . . . . .
H9A H 0.9179 0.6790 1.4298 0.215 Uiso 1 1 calc R U . . .
H9B H 0.9092 0.6459 1.4737 0.215 Uiso 1 1 calc R U . . .
H9C H 0.8302 0.6570 1.3210 0.215 Uiso 1 1 calc R U . . .
C10 C 0.9146(5) 0.65587(18) 1.2683(6) 0.141(3) Uani 1 1 d . . . . .
H10A H 0.9297 0.6788 1.2890 0.211 Uiso 1 1 calc R U . . .
H10B H 0.8497 0.6534 1.1866 0.211 Uiso 1 1 calc R U . . .
H10C H 0.9479 0.6462 1.2556 0.211 Uiso 1 1 calc R U . . .
C11 C 1.0633(4) 0.55984(19) 1.4497(5) 0.1182(15) Uani 1 1 d . . . . .
H11A H 1.1292 0.5603 1.5171 0.177 Uiso 1 1 calc R U . . .
H11B H 1.0361 0.5662 1.3633 0.177 Uiso 1 1 calc R U . . .
H11C H 1.0437 0.5380 1.4433 0.177 Uiso 1 1 calc R U . . .
C12 C 1.0589(5) 0.5688(3) 1.6004(6) 0.159(3) Uani 1 1 d . U . . .
H12A H 1.0309 0.5476 1.5768 0.239 Uiso 1 1 calc R U . . .
H12B H 1.0372 0.5833 1.6233 0.239 Uiso 1 1 calc R U . . .
H12C H 1.1246 0.5668 1.6771 0.239 Uiso 1 1 calc R U . . .
N7 N 0.39783(19) 0.34955(12) 0.5381(3) 0.0867(12) Uani 1 1 d . . . . .
N8 N 0.40152(19) 0.36666(11) 0.4055(3) 0.0826(12) Uani 1 1 d . . . . .
N9 N 0.80420(18) 0.37227(10) 0.6886(3) 0.0806(11) Uani 1 1 d . . . . .
N10 N 0.66097(18) 0.38270(10) 0.5031(3) 0.0780(10) Uani 1 1 d . . . . .
N11 N 0.2344(2) 0.39659(11) -0.1662(3) 0.0809(11) Uani 1 1 d . . . . .
N12 N 0.3593(2) 0.38895(11) 0.0449(3) 0.0792(11) Uani 1 1 d . . . . .
C19 C 0.5733(3) 0.38349(13) 0.8515(4) 0.0831(13) Uani 1 1 d . . . . .
H19 H 0.6155 0.3701 0.8681 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4568(3) 0.39992(16) 0.7915(5) 0.1032(17) Uani 1 1 d . . . . .
H20 H 0.3993 0.4003 0.7561 0.124 Uiso 1 1 calc R U . . .
C21 C 0.5152(3) 0.42527(17) 0.8526(5) 0.1058(17) Uani 1 1 d . . . . .
H21 H 0.5065 0.4462 0.8667 0.127 Uiso 1 1 calc R U . . .
C22 C 0.8427(3) 0.52693(13) 1.2019(4) 0.0878(14) Uani 1 1 d . . . . .
H22 H 0.8582 0.5314 1.1592 0.105 Uiso 1 1 calc R U . . .
C23 C 0.8268(3) 0.53061(16) 1.3268(5) 0.1097(17) Uani 1 1 d . . . . .
H23 H 0.8301 0.5386 1.3893 0.132 Uiso 1 1 calc R U . . .
C24 C 0.7900(3) 0.50255(16) 1.2623(4) 0.1104(16) Uani 1 1 d . . . . .
H24 H 0.7621 0.4873 1.2694 0.132 Uiso 1 1 calc R U . . .
C25 C 0.8450(3) 0.39858(15) 0.9475(4) 0.0907(10) Uani 1 1 d . . . . .
H25 H 0.8110 0.3811 0.9333 0.109 Uiso 1 1 calc R U . A 2
C26 C 0.9016(3) 0.44733(17) 0.9914(5) 0.1117(18) Uani 1 1 d . . . . .
H26 H 0.9160 0.4695 1.0148 0.134 Uiso 1 1 calc R U . . .
C27 C 0.9320(3) 0.42736(18) 0.9600(6) 0.119(2) Uani 1 1 d . . . . .
H27 H 0.9705 0.4335 0.9551 0.143 Uiso 1 1 calc R U . . .
C28 C 0.6674(3) 0.43173(13) 0.9536(4) 0.0869(14) Uani 1 1 d . . . . .
C29 C 0.6957(3) 0.45750(13) 1.0359(4) 0.0877(14) Uani 1 1 d . . . . .
H29 H 0.6625 0.4637 1.0504 0.105 Uiso 1 1 calc R U . . .
C30 C 0.7719(3) 0.47397(13) 1.0962(4) 0.0905(15) Uani 1 1 d . . . . .
C31 C 0.8224(3) 0.46533(14) 1.0808(4) 0.0889(14) Uani 1 1 d . . . . .
H31 H 0.8755 0.4769 1.1243 0.107 Uiso 1 1 calc R U . . .
C32 C 0.7948(3) 0.43936(14) 1.0005(4) 0.0889(15) Uani 1 1 d . . . . .
C33 C 0.7152(3) 0.42303(14) 0.9331(4) 0.0856(13) Uani 1 1 d . . . . .
H33 H 0.6946 0.4060 0.8734 0.103 Uiso 1 1 calc R U . . .
N13 N 0.4928(2) 0.37399(11) 0.7887(3) 0.0864(11) Uani 1 1 d . . . . .
N14 N 0.5881(2) 0.41412(11) 0.8887(3) 0.0848(11) Uani 1 1 d . . . . .
N15 N 0.8980(2) 0.39693(12) 0.9364(4) 0.0938(13) Uani 1 1 d . . . . .
N16 N 0.8458(2) 0.42896(12) 0.9823(3) 0.0907(10) Uani 1 1 d . . . . .
N17 N 0.8592(2) 0.54612(12) 1.2881(3) 0.0935(13) Uani 1 1 d . . . . .
N18 N 0.8005(2) 0.50012(12) 1.1836(3) 0.0953(12) Uani 1 1 d . . . . .
C34 C 0.4466(2) 0.35087(13) 0.5203(4) 0.0805(13) Uani 1 1 d . . . . .
H34 H 0.5054 0.3420 0.5793 0.097 Uiso 1 1 calc R U . . .
C35 C 0.3187(2) 0.36483(18) 0.4322(4) 0.106(2) Uani 1 1 d . . . . .
H35 H 0.2697 0.3675 0.4180 0.128 Uiso 1 1 calc DR U . . .
C36 C 0.3213(2) 0.37547(19) 0.3514(4) 0.105(2) Uani 1 1 d . . . . .
H36 H 0.2750 0.3871 0.2708 0.126 Uiso 1 1 calc R U . . .
C37 C 0.7183(2) 0.36619(12) 0.6177(4) 0.0792(12) Uani 1 1 d . . . . .
H37 H 0.7008 0.3522 0.6451 0.095 Uiso 1 1 calc R U . . .
C38 C 0.7986(2) 0.39393(16) 0.6169(4) 0.0976(16) Uani 1 1 d . . . . .
H38 H 0.8491 0.4036 0.6442 0.117 Uiso 1 1 calc R U . . .
C39 C 0.7100(3) 0.40038(15) 0.4983(5) 0.0982(17) Uani 1 1 d . . . . .
H39 H 0.6880 0.4141 0.4285 0.118 Uiso 1 1 calc R U . . .
C40 C 0.2680(2) 0.39314(13) -0.0496(4) 0.0802(13) Uani 1 1 d . . . . .
H40 H 0.2343 0.3935 -0.0332 0.096 Uiso 1 1 calc R U . . .
C41 C 0.3803(3) 0.38898(19) -0.0180(4) 0.108(2) Uani 1 1 d . . . . .
H41 H 0.4387 0.3862 0.0216 0.130 Uiso 1 1 calc R U . . .
C42 C 0.3016(3) 0.39373(17) -0.1506(4) 0.1004(17) Uani 1 1 d . . . . .
H42 H 0.2958 0.3948 -0.2196 0.120 Uiso 1 1 calc R U . . .
C43 C 0.4378(2) 0.37306(13) 0.3596(3) 0.0766(12) Uani 1 1 d . . . . .
C44 C 0.5299(2) 0.37623(12) 0.4515(3) 0.0756(12) Uani 1 1 d . . . . .
H44 H 0.5690 0.3748 0.5443 0.091 Uiso 1 1 calc R U . . .
C45 C 0.5639(2) 0.38161(12) 0.4048(3) 0.0729(11) Uani 1 1 d . . . . .
C46 C 0.5099(2) 0.38629(12) 0.2741(3) 0.0751(12) Uani 1 1 d . . . . .
H46 H 0.5350 0.3910 0.2453 0.090 Uiso 1 1 calc R U . . .
C47 C 0.4170(2) 0.38400(12) 0.1828(3) 0.0758(12) Uani 1 1 d . . . . .
C48 C 0.3795(2) 0.37708(13) 0.2234(3) 0.0778(12) Uani 1 1 d . . . . .
H48 H 0.3161 0.3751 0.1604 0.093 Uiso 1 1 calc R U . . .
N19A N 0.6321(5) 0.4833(3) 0.6898(7) 0.117(4) Uiso 0.387(4) 1 d D . P C 6
N20A N 0.6117(4) 0.5020(2) 0.7291(6) 0.111(4) Uiso 0.387(4) 1 d D . P C 6
C49A C 0.7109(4) 0.4968(2) 0.7359(7) 0.111(5) Uiso 0.387(4) 1 d DG . P C 6
C50A C 0.7325(7) 0.4789(3) 0.6845(10) 0.118(5) Uiso 0.387(4) 1 d G . P C 6
H50A H 0.6959 0.4612 0.6273 0.142 Uiso 0.387(4) 1 calc R U P C 6
C51A C 0.8076(8) 0.4871(3) 0.7170(13) 0.142(7) Uiso 0.387(4) 1 d G . P C 6
H51A H 0.8223 0.4749 0.6819 0.170 Uiso 0.387(4) 1 calc R U P C 6
C52A C 0.8612(7) 0.5131(3) 0.8007(13) 0.116(5) Uiso 0.387(4) 1 d G . P C 6
H52A H 0.9125 0.5187 0.8229 0.139 Uiso 0.387(4) 1 calc R U P C 6
C53A C 0.8396(7) 0.5309(3) 0.8521(13) 0.134(6) Uiso 0.387(4) 1 d G . P C 6
H53A H 0.8762 0.5487 0.9093 0.161 Uiso 0.387(4) 1 calc R U P C 6
C54A C 0.7645(7) 0.5227(3) 0.8196(10) 0.124(6) Uiso 0.387(4) 1 d G . P C 6
H54A H 0.7498 0.5349 0.8547 0.149 Uiso 0.387(4) 1 calc R U P C 6
C55A C 0.5347(5) 0.4886(4) 0.6851(11) 0.125(6) Uiso 0.387(4) 1 d D . P C 6
C56A C 0.4665(10) 0.4611(5) 0.5975(14) 0.116(5) Uiso 0.387(4) 1 d . . P C 6
N21A N 0.4064(5) 0.4705(3) 0.5943(11) 0.121(5) Uiso 0.387(4) 1 d D . P C 6
N22A N 0.4188(7) 0.4931(4) 0.6681(11) 0.113(4) Uiso 0.387(4) 1 d . . P C 6
C57A C 0.5015(9) 0.5069(5) 0.7254(13) 0.110(5) Uiso 0.387(4) 1 d . . P C 6
C58A C 0.5534(9) 0.5316(4) 0.8320(13) 0.102(4) Uiso 0.387(4) 1 d . . P C 6
H58A H 0.5186 0.5516 0.7960 0.153 Uiso 0.387(4) 1 calc R U P C 6
H58B H 0.6109 0.5355 0.8651 0.153 Uiso 0.387(4) 1 calc R U P C 6
H58C H 0.5651 0.5239 0.9051 0.153 Uiso 0.387(4) 1 calc R U P C 6
C59A C 0.3230(5) 0.4499(3) 0.5249(13) 0.122 Uiso 0.387(4) 1 d D U P C 6
H59A H 0.2928 0.4588 0.5440 0.153 Uiso 0.387(4) 1 calc R U P C 6
H59B H 0.3419 0.4277 0.5583 0.153 Uiso 0.387(4) 1 calc R U P C 6
H59C H 0.2811 0.4500 0.4285 0.153 Uiso 0.387(4) 1 calc R U P C 6
C60A C 0.4633(11) 0.4433(5) 0.5189(15) 0.129(6) Uiso 0.387(4) 1 d . . P C 6
H60A H 0.4002 0.4395 0.4329 0.194 Uiso 0.387(4) 1 calc R U P C 6
H60B H 0.4934 0.4226 0.5622 0.194 Uiso 0.387(4) 1 calc R U P C 6
H60C H 0.4938 0.4549 0.5047 0.194 Uiso 0.387(4) 1 calc R U P C 6
N19 N 0.5533(4) 0.5428(4) 0.5576(6) 0.235(5) Uani 0.551(5) 1 d D U P D 5
N20 N 0.5640(4) 0.5363(3) 0.6503(5) 0.192(4) Uani 0.551(5) 1 d D U P D 5
C49 C 0.6398(4) 0.5428(2) 0.6158(8) 0.217(5) Uani 0.551(5) 1 d DG U P D 5
C50 C 0.6428(9) 0.5494(3) 0.5288(10) 0.257(8) Uani 0.551(5) 1 d G U P D 5
H50 H 0.5883 0.5512 0.4359 0.309 Uiso 0.551(5) 1 calc R U P D 5
C51 C 0.7254(12) 0.5533(4) 0.5777(19) 0.270(10) Uani 0.551(5) 1 d G U P D 5
H51 H 0.7274 0.5578 0.5182 0.324 Uiso 0.551(5) 1 calc R U P D 5
C52 C 0.8051(8) 0.5507(4) 0.714(2) 0.215(6) Uani 0.551(5) 1 d G U P D 5
H52 H 0.8615 0.5534 0.7470 0.259 Uiso 0.551(5) 1 calc R U P D 5
C53 C 0.8021(4) 0.5441(4) 0.8006(13) 0.261(10) Uani 0.551(5) 1 d G U P D 5
H53 H 0.8565 0.5423 0.8934 0.313 Uiso 0.551(5) 1 calc R U P D 5
C54 C 0.7195(6) 0.5401(3) 0.7517(8) 0.265(9) Uani 0.551(5) 1 d G U P D 5
H54 H 0.7174 0.5356 0.8111 0.319 Uiso 0.551(5) 1 calc R U P D 5
C55 C 0.4758(3) 0.53428(18) 0.5868(8) 0.219(5) Uani 0.551(5) 1 d DG U P D 5
C56 C 0.3863(5) 0.5371(3) 0.4555(8) 0.225(6) Uani 0.551(5) 1 d G U P D 5
N21 N 0.3262(4) 0.5323(3) 0.4614(14) 0.253(7) Uani 0.551(5) 1 d DG U P D 5
N22 N 0.3787(9) 0.5265(3) 0.5963(16) 0.229(6) Uani 0.551(5) 1 d G U P D 5
C57 C 0.4711(7) 0.5277(2) 0.6738(9) 0.181(5) Uani 0.551(5) 1 d G U P D 5
C58 C 0.5310(14) 0.5221(4) 0.7925(17) 0.206(8) Uani 0.551(5) 1 d . U P D 5
H58D H 0.5730 0.5403 0.8404 0.309 Uiso 0.551(5) 1 calc R U P D 5
H58E H 0.5634 0.5026 0.8102 0.309 Uiso 0.551(5) 1 calc R U P D 5
H58F H 0.5050 0.5189 0.8229 0.309 Uiso 0.551(5) 1 calc R U P D 5
C59 C 0.2250(5) 0.5297(4) 0.3497(14) 0.359(18) Uani 0.551(5) 1 d D U P D 5
H59D H 0.2022 0.5326 0.3850 0.539 Uiso 0.551(5) 1 calc R U P D 5
H59E H 0.2073 0.5084 0.3083 0.539 Uiso 0.551(5) 1 calc R U P D 5
H59F H 0.1995 0.5463 0.2830 0.539 Uiso 0.551(5) 1 calc R U P D 5
C60 C 0.3462(9) 0.5483(7) 0.3452(14) 0.274(11) Uani 0.551(5) 1 d . U P D 5
H60D H 0.3367 0.5715 0.3428 0.410 Uiso 0.551(5) 1 calc R U P D 5
H60E H 0.2877 0.5375 0.2741 0.410 Uiso 0.551(5) 1 calc R U P D 5
H60F H 0.3827 0.5447 0.3323 0.410 Uiso 0.551(5) 1 calc R U P D 5
N23 N 1.09400(19) 0.40233(11) 0.9239(3) 0.0853(11) Uani 1 1 d D . . . .
O1 O 1.1513(2) 0.38290(13) 1.0102(3) 0.1197(15) Uani 1 1 d D . . . .
O2 O 1.0170(2) 0.40194(15) 0.8697(5) 0.158(2) Uani 1 1 d D . . . .
O3 O 1.1104(2) 0.42283(14) 0.8873(4) 0.1481(17) Uani 1 1 d D . . . .
N24 N 0.6875(2) 0.33074(12) 0.8099(4) 0.0952(14) Uani 1 1 d . . . . .
O4 O 0.7561(2) 0.31893(12) 0.8514(4) 0.1309(16) Uani 1 1 d . . . . .
O5 O 0.66353(17) 0.35867(9) 0.7637(3) 0.0873(10) Uani 1 1 d . . . . .
O6 O 0.6436(2) 0.31518(12) 0.8180(4) 0.1189(14) Uani 1 1 d . . . . .
N25 N 0.6448(4) 0.40895(18) 0.1954(5) 0.168(3) Uani 1 1 d D U . . .
O7 O 0.7074(3) 0.42582(19) 0.2423(5) 0.195(3) Uani 1 1 d D U . . .
O8 O 0.5892(4) 0.4271(3) 0.1797(7) 0.244(4) Uani 1 1 d D U . . .
O9 O 0.6096(4) 0.3829(2) 0.1715(7) 0.240(4) Uani 1 1 d D U . . .
N27 N 0.7779(5) 0.6208(2) 1.4596(7) 0.178(3) Uani 0.846(7) 1 d D U P E 7
O13 O 0.7357(6) 0.6449(3) 1.3997(9) 0.278(3) Uani 0.846(7) 1 d D . P E 7
O14 O 0.8475(9) 0.6360(4) 1.5745(11) 0.373(8) Uani 0.846(7) 1 d D U P E 7
O15 O 0.8068(5) 0.5924(2) 1.4719(9) 0.278(3) Uani 0.846(7) 1 d D . P E 7
 
 
_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 N13 2.016(4) . ?
Pd1 N7 2.029(4) . ?
Pd1 N2 2.065(5) . ?
Pd1 N1 2.066(5) . ?
N1 C4 1.475(7) . ?
N1 C3 1.480(11) . ?
N1 C1 1.516(9) . ?
N2 C2 1.432(9) . ?
N2 C6 1.484(6) . ?
N2 C5 1.501(9) . ?
C1 C2 1.482(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Pd2 N9 1.984(3) . ?
Pd2 N3 2.045(4) . ?
Pd2 N15 2.058(5) . ?
Pd2 N4 2.067(6) . ?
N3 C16 1.459(9) . ?
N3 C13 1.446(12) . ?
N3 C15 1.496(10) . ?
N4 C18 1.462(8) . ?
N4 C17 1.462(11) . ?
N4 C14 1.527(9) . ?
C13 C14 1.433(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Pd2A N15 1.550(6) . ?
Pd2A N3A 2.012(12) . ?
Pd2A N4A 2.12(2) . ?
Pd2A N9 2.318(4) . ?
Pd2A C25 2.465(7) . ?
N3A C16A 1.439(16) . ?
N3A C13A 1.434(19) . ?
N3A C15A 1.495(19) . ?
N4A C18A 1.470(17) . ?
N4A C17A 1.470(19) . ?
N4A C14A 1.533(15) . ?
C13A C14A 1.437(17) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Pd3 N17 2.012(5) . ?
Pd3 N11 2.043(3) 3_666 ?
Pd3 N5 2.052(5) . ?
Pd3 N6 2.064(5) . ?
Pd3A N11 1.919(5) 3_666 ?
Pd3A N17 2.017(8) . ?
Pd3A N5 2.283(8) . ?
Pd3A N6 2.465(8) . ?
N5 C9 1.461(10) . ?
N5 C10 1.461(9) . ?
N5 C7 1.484(7) . ?
N6 C11 1.455(10) . ?
N6 C12 1.459(10) . ?
N6 C8 1.549(10) . ?
C7 C8 1.466(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N7 C34 1.300(7) . ?
N7 C35 1.363(6) . ?
N8 C36 1.349(6) . ?
N8 C34 1.358(6) . ?
N8 C43 1.427(7) . ?
N9 C38 1.340(7) . ?
N9 C37 1.347(5) . ?
N10 C37 1.339(5) . ?
N10 C39 1.362(7) . ?
N10 C45 1.445(4) . ?
N11 C40 1.307(6) . ?
N11 C42 1.335(7) . ?
N11 Pd3A 1.919(5) 3_666 ?
N11 Pd3 2.043(3) 3_666 ?
N12 C41 1.336(7) . ?
N12 C40 1.367(5) . ?
N12 C47 1.425(5) . ?
C19 N13 1.316(6) . ?
C19 N14 1.328(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(8) . ?
C20 N13 1.361(8) . ?
C20 H20 0.9500 . ?
C21 N14 1.352(7) . ?
C21 H21 0.9500 . ?
C22 N17 1.321(7) . ?
C22 N18 1.344(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.335(9) . ?
C23 N17 1.381(8) . ?
C23 H23 0.9500 . ?
C24 N18 1.375(8) . ?
C24 H24 0.9500 . ?
C25 N15 1.313(7) . ?
C25 N16 1.361(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(10) . ?
C26 N16 1.375(8) . ?
C26 H26 0.9500 . ?
C27 N15 1.376(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.363(8) . ?
C28 C29 1.383(7) . ?
C28 N14 1.424(6) . ?
C29 C30 1.367(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.357(8) . ?
C30 N18 1.438(7) . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(7) . ?
C32 N16 1.421(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.337(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.370(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 C48 1.398(5) . ?
C44 C45 1.385(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.353(5) . ?
C46 C47 1.391(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(7) . ?
C48 H48 0.9500 . ?
N19A N20A 1.249(9) . ?
N19A C49A 1.435(14) . ?
N20A C55A 1.411(9) . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C55A C57A 1.47(3) . ?
C55A C56A 1.54(2) . ?
C56A N21A 1.36(2) . ?
C56A C60A 1.35(3) . ?
N21A N22A 1.319(19) . ?
N21A C59A 1.542(9) . ?
N22A C57A 1.45(2) . ?
C57A C58A 1.48(2) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
N19 N20 1.260(8) . ?
N19 C49 1.400(8) . ?
N20 C55 1.404(7) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.4200 . ?
C55 C57 1.4200 . ?
C56 C60 1.25(2) . ?
C56 N21 1.4200 . ?
N21 N22 1.4200 . ?
N21 C59 1.505(8) . ?
N22 C57 1.4200 . ?
C57 C58 1.214(19) . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
N23 O3 1.210(6) . ?
N23 O1 1.222(5) . ?
N23 O2 1.232(5) . ?
N24 O4 1.241(6) . ?
N24 O5 1.249(6) . ?
N24 O6 1.252(7) . ?
N25 O7 1.209(8) . ?
N25 O9 1.221(9) . ?
N25 O8 1.310(10) . ?
N27 O13 1.196(10) . ?
N27 O15 1.290(11) . ?
N27 O14 1.339(11) . ?
 
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
N13 Pd1 N7 87.71(17) . . ?
N13 Pd1 N2 178.48(16) . . ?
N7 Pd1 N2 93.20(19) . . ?
N13 Pd1 N1 93.43(18) . . ?
N7 Pd1 N1 178.2(2) . . ?
N2 Pd1 N1 85.6(2) . . ?
C4 N1 C3 111.8(6) . . ?
C4 N1 C1 109.8(5) . . ?
C3 N1 C1 111.3(6) . . ?
C4 N1 Pd1 111.5(4) . . ?
C3 N1 Pd1 107.4(4) . . ?
C1 N1 Pd1 104.7(4) . . ?
C2 N2 C6 106.6(5) . . ?
C2 N2 C5 114.9(6) . . ?
C6 N2 C5 108.4(5) . . ?
C2 N2 Pd1 105.9(4) . . ?
C6 N2 Pd1 112.6(4) . . ?
C5 N2 Pd1 108.5(3) . . ?
C2 C1 N1 110.5(5) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 109.8(6) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N9 Pd2 N3 179.0(2) . . ?
N9 Pd2 N15 86.88(16) . . ?
N3 Pd2 N15 92.3(2) . . ?
N9 Pd2 N4 94.31(18) . . ?
N3 Pd2 N4 86.5(2) . . ?
N15 Pd2 N4 177.7(2) . . ?
C16 N3 C13 107.6(6) . . ?
C16 N3 C15 106.0(6) . . ?
C13 N3 C15 112.9(7) . . ?
C16 N3 Pd2 114.9(5) . . ?
C13 N3 Pd2 105.4(5) . . ?
C15 N3 Pd2 110.4(3) . . ?
C18 N4 C17 112.8(6) . . ?
C18 N4 C14 108.8(6) . . ?
C17 N4 C14 111.1(6) . . ?
C18 N4 Pd2 112.1(5) . . ?
C17 N4 Pd2 108.5(5) . . ?
C14 N4 Pd2 103.1(5) . . ?
C14 C13 N3 110.4(6) . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N3 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 N4 112.2(7) . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
N4 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N15 Pd2A N3A 98.9(5) . . ?
N15 Pd2A N4A 174.9(4) . . ?
N3A Pd2A N4A 86.1(5) . . ?
N15 Pd2A N9 89.6(2) . . ?
N3A Pd2A N9 171.3(5) . . ?
N4A Pd2A N9 85.3(3) . . ?
N15 Pd2A C25 27.8(2) . . ?
N3A Pd2A C25 95.7(5) . . ?
N4A Pd2A C25 152.8(5) . . ?
N9 Pd2A C25 92.63(17) . . ?
C16A N3A C13A 112.1(14) . . ?
C16A N3A C15A 107.5(19) . . ?
C13A N3A C15A 114.6(17) . . ?
C16A N3A Pd2A 104.3(13) . . ?
C13A N3A Pd2A 107.2(10) . . ?
C15A N3A Pd2A 110.7(8) . . ?
C18A N4A C17A 110.5(19) . . ?
C18A N4A C14A 108.3(16) . . ?
C17A N4A C14A 110.2(16) . . ?
C18A N4A Pd2A 114.4(16) . . ?
C17A N4A Pd2A 111.2(18) . . ?
C14A N4A Pd2A 101.8(11) . . ?
C14A C13A N3A 110.6(15) . . ?
C14A C13A H13C 109.5 . . ?
N3A C13A H13C 109.5 . . ?
C14A C13A H13D 109.5 . . ?
N3A C13A H13D 109.5 . . ?
H13C C13A H13D 108.1 . . ?
C13A C14A N4A 112.6(14) . . ?
C13A C14A H14C 109.1 . . ?
N4A C14A H14C 109.1 . . ?
C13A C14A H14D 109.1 . . ?
N4A C14A H14D 109.1 . . ?
H14C C14A H14D 107.8 . . ?
N3A C15A H15D 109.5 . . ?
N3A C15A H15E 109.4 . . ?
H15D C15A H15E 109.5 . . ?
N3A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N3A C16A H16D 109.4 . . ?
N3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N17 Pd3 N11 86.08(16) . 3_666 ?
N17 Pd3 N5 178.0(2) . . ?
N11 Pd3 N5 94.25(17) 3_666 . ?
N17 Pd3 N6 94.8(2) . . ?
N11 Pd3 N6 175.7(2) 3_666 . ?
N5 Pd3 N6 85.0(2) . . ?
N11 Pd3A N17 89.3(3) 3_666 . ?
N11 Pd3A N5 90.8(3) 3_666 . ?
N17 Pd3A N5 141.7(5) . . ?
N11 Pd3A N6 138.5(4) 3_666 . ?
N17 Pd3A N6 83.4(3) . . ?
N5 Pd3A N6 71.6(3) . . ?
C9 N5 C10 107.9(6) . . ?
C9 N5 C7 104.9(6) . . ?
C10 N5 C7 116.3(7) . . ?
C9 N5 Pd3 110.5(5) . . ?
C10 N5 Pd3 110.1(4) . . ?
C7 N5 Pd3 106.9(4) . . ?
C9 N5 Pd3A 92.0(5) . . ?
C10 N5 Pd3A 121.2(4) . . ?
C7 N5 Pd3A 110.2(5) . . ?
C11 N6 C12 109.4(6) . . ?
C11 N6 C8 103.4(6) . . ?
C12 N6 C8 112.3(6) . . ?
C11 N6 Pd3 112.2(3) . . ?
C12 N6 Pd3 111.4(5) . . ?
C8 N6 Pd3 108.0(4) . . ?
C11 N6 Pd3A 122.8(4) . . ?
C12 N6 Pd3A 95.8(5) . . ?
C8 N6 Pd3A 113.2(4) . . ?
C8 C7 N5 113.8(6) . . ?
C8 C7 H7A 108.8 . . ?
N5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 N6 106.1(7) . . ?
C7 C8 H8A 110.5 . . ?
N6 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
N6 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34 N7 C35 106.6(4) . . ?
C34 N7 Pd1 125.0(3) . . ?
C35 N7 Pd1 128.2(4) . . ?
C36 N8 C34 106.6(4) . . ?
C36 N8 C43 129.2(4) . . ?
C34 N8 C43 124.2(4) . . ?
C38 N9 C37 105.3(3) . . ?
C38 N9 Pd2 130.6(3) . . ?
C37 N9 Pd2 123.3(4) . . ?
C38 N9 Pd2A 130.3(3) . . ?
C37 N9 Pd2A 118.5(4) . . ?
C37 N10 C39 108.4(3) . . ?
C37 N10 C45 124.2(4) . . ?
C39 N10 C45 127.4(4) . . ?
C40 N11 C42 108.3(3) . . ?
C40 N11 Pd3A 141.7(4) . 3_666 ?
C42 N11 Pd3A 109.7(4) . 3_666 ?
C40 N11 Pd3 120.6(3) . 3_666 ?
C42 N11 Pd3 131.0(3) . 3_666 ?
C41 N12 C40 107.2(3) . . ?
C41 N12 C47 128.7(4) . . ?
C40 N12 C47 124.1(4) . . ?
N13 C19 N14 111.5(5) . . ?
N13 C19 H19 124.3 . . ?
N14 C19 H19 124.3 . . ?
C21 C20 N13 110.1(5) . . ?
C21 C20 H20 124.9 . . ?
N13 C20 H20 124.9 . . ?
N14 C21 C20 105.2(6) . . ?
N14 C21 H21 127.4 . . ?
C20 C21 H21 127.4 . . ?
N17 C22 N18 109.9(5) . . ?
N17 C22 H22 125.0 . . ?
N18 C22 H22 125.0 . . ?
C24 C23 N17 109.2(6) . . ?
C24 C23 H23 125.4 . . ?
N17 C23 H23 125.4 . . ?
C23 C24 N18 106.6(6) . . ?
C23 C24 H24 126.7 . . ?
N18 C24 H24 126.7 . . ?
N15 C25 N16 110.1(5) . . ?
N15 C25 Pd2A 33.5(3) . . ?
N16 C25 Pd2A 143.0(4) . . ?
N15 C25 H25 125.0 . . ?
N16 C25 H25 125.0 . . ?
Pd2A C25 H25 91.8 . . ?
C27 C26 N16 106.0(6) . . ?
C27 C26 H26 127.0 . . ?
N16 C26 H26 127.0 . . ?
C26 C27 N15 109.2(6) . . ?
C26 C27 H27 125.4 . . ?
N15 C27 H27 125.4 . . ?
C33 C28 C29 119.9(5) . . ?
C33 C28 N14 119.1(5) . . ?
C29 C28 N14 121.1(5) . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 122.0(5) . . ?
C31 C30 N18 120.0(5) . . ?
C29 C30 N18 117.9(6) . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 N16 120.8(5) . . ?
C33 C32 N16 118.4(5) . . ?
C28 C33 C32 119.3(5) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C19 N13 C20 105.0(5) . . ?
C19 N13 Pd1 124.2(4) . . ?
C20 N13 Pd1 130.7(3) . . ?
C19 N14 C21 108.2(4) . . ?
C19 N14 C28 124.9(4) . . ?
C21 N14 C28 126.9(5) . . ?
C25 N15 C27 107.0(6) . . ?
C25 N15 Pd2A 118.7(5) . . ?
C27 N15 Pd2A 133.9(5) . . ?
C25 N15 Pd2 123.2(4) . . ?
C27 N15 Pd2 129.4(5) . . ?
C25 N16 C26 107.6(5) . . ?
C25 N16 C32 125.0(5) . . ?
C26 N16 C32 127.3(5) . . ?
C22 N17 C23 106.6(5) . . ?
C22 N17 Pd3 128.5(4) . . ?
C23 N17 Pd3 123.8(4) . . ?
C22 N17 Pd3A 146.3(4) . . ?
C23 N17 Pd3A 103.1(5) . . ?
C22 N18 C24 107.7(5) . . ?
C22 N18 C30 125.2(5) . . ?
C24 N18 C30 127.0(5) . . ?
N7 C34 N8 110.4(4) . . ?
N7 C34 H34 124.8 . . ?
N8 C34 H34 124.8 . . ?
C36 C35 N7 108.9(4) . . ?
C36 C35 H35 125.5 . . ?
N7 C35 H35 125.5 . . ?
C35 C36 N8 107.4(4) . . ?
C35 C36 H36 126.3 . . ?
N8 C36 H36 126.3 . . ?
N10 C37 N9 110.4(5) . . ?
N10 C37 H37 124.8 . . ?
N9 C37 H37 124.8 . . ?
N9 C38 C39 111.0(5) . . ?
N9 C38 H38 124.5 . . ?
C39 C38 H38 124.5 . . ?
N10 C39 C38 104.7(5) . . ?
N10 C39 H39 127.6 . . ?
C38 C39 H39 127.6 . . ?
N11 C40 N12 109.2(4) . . ?
N11 C40 H40 125.4 . . ?
N12 C40 H40 125.4 . . ?
N12 C41 C42 107.0(4) . . ?
N12 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
N11 C42 C41 108.3(5) . . ?
N11 C42 H42 125.8 . . ?
C41 C42 H42 125.8 . . ?
C44 C43 C48 121.2(5) . . ?
C44 C43 N8 119.1(3) . . ?
C48 C43 N8 119.7(3) . . ?
C43 C44 C45 118.2(4) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 122.5(3) . . ?
C46 C45 N10 120.8(4) . . ?
C44 C45 N10 116.8(3) . . ?
C45 C46 C47 118.7(5) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 N12 119.4(3) . . ?
C46 C47 N12 119.4(4) . . ?
C47 C48 C43 118.1(3) . . ?
C47 C48 H48 121.0 . . ?
C43 C48 H48 121.0 . . ?
N20A N19A C49A 106.0(9) . . ?
N19A N20A C55A 106.1(11) . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A N19A 109.3(7) . . ?
C54A C49A N19A 130.7(7) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
N20A C55A C57A 114.4(13) . . ?
N20A C55A C56A 140.4(15) . . ?
C57A C55A C56A 105.1(12) . . ?
N21A C56A C60A 136.0(14) . . ?
N21A C56A C55A 97.5(14) . . ?
C60A C56A C55A 122.1(18) . . ?
N22A N21A C56A 126.5(11) . . ?
N22A N21A C59A 110.8(13) . . ?
C56A N21A C59A 121.3(14) . . ?
N21A N22A C57A 98.9(13) . . ?
N22A C57A C58A 122.3(17) . . ?
N22A C57A C55A 111.1(13) . . ?
C58A C57A C55A 125.4(14) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
N21A C59A H59A 109.5 . . ?
N21A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
N21A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C56A C60A H60A 109.5 . . ?
C56A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C56A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
N20 N19 C49 105.9(7) . . ?
N19 N20 C55 104.2(6) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 N19 115.0(8) . . ?
C54 C49 N19 124.7(8) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
N20 C55 C56 137.7(7) . . ?
N20 C55 C57 114.3(7) . . ?
C56 C55 C57 108.0 . . ?
C60 C56 C55 138.7(12) . . ?
C60 C56 N21 111.5(12) . . ?
C55 C56 N21 108.0 . . ?
N22 N21 C56 108.0 . . ?
N22 N21 C59 122.3(14) . . ?
C56 N21 C59 129.4(14) . . ?
N21 N22 C57 108.0 . . ?
C58 C57 C55 130.0(18) . . ?
C58 C57 N22 121.9(18) . . ?
C55 C57 N22 108.0 . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
H58D C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
N21 C59 H59D 109.5 . . ?
N21 C59 H59E 109.5 . . ?
H59D C59 H59E 109.5 . . ?
N21 C59 H59F 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C56 C60 H60D 109.5 . . ?
C56 C60 H60E 109.5 . . ?
H60D C60 H60E 109.5 . . ?
C56 C60 H60F 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
O3 N23 O1 121.3(4) . . ?
O3 N23 O2 116.9(4) . . ?
O1 N23 O2 121.8(5) . . ?
O4 N24 O5 120.1(5) . . ?
O4 N24 O6 120.3(5) . . ?
O5 N24 O6 119.6(5) . . ?
O7 N25 O9 153.0(9) . . ?
O7 N25 O8 107.2(8) . . ?
O9 N25 O8 98.2(8) . . ?
O13 N27 O15 154.1(11) . . ?
O13 N27 O14 94.7(9) . . ?
O15 N27 O14 105.9(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
C4 N1 C1 C2 -154.8(7) . . . . ?
C3 N1 C1 C2 80.8(8) . . . . ?
Pd1 N1 C1 C2 -35.0(8) . . . . ?
C6 N2 C2 C1 -164.2(7) . . . . ?
C5 N2 C2 C1 75.7(8) . . . . ?
Pd1 N2 C2 C1 -44.1(7) . . . . ?
N1 C1 C2 N2 55.0(10) . . . . ?
C16 N3 C13 C14 -166.5(8) . . . . ?
C15 N3 C13 C14 77.0(9) . . . . ?
Pd2 N3 C13 C14 -43.5(10) . . . . ?
N3 C13 C14 N4 54.6(12) . . . . ?
C18 N4 C14 C13 -153.6(9) . . . . ?
C17 N4 C14 C13 81.6(10) . . . . ?
Pd2 N4 C14 C13 -34.5(10) . . . . ?
C16A N3A C13A C14A -157(2) . . . . ?
C15A N3A C13A C14A 80(2) . . . . ?
Pd2A N3A C13A C14A -43(2) . . . . ?
N3A C13A C14A N4A 54(3) . . . . ?
C18A N4A C14A C13A -154(3) . . . . ?
C17A N4A C14A C13A 85(3) . . . . ?
Pd2A N4A C14A C13A -33(2) . . . . ?
C9 N5 C7 C8 155.1(8) . . . . ?
C10 N5 C7 C8 -85.8(10) . . . . ?
Pd3 N5 C7 C8 37.7(10) . . . . ?
Pd3A N5 C7 C8 57.2(10) . . . . ?
N5 C7 C8 N6 -50.7(10) . . . . ?
C11 N6 C8 C7 156.7(6) . . . . ?
C12 N6 C8 C7 -85.5(8) . . . . ?
Pd3 N6 C8 C7 37.7(8) . . . . ?
Pd3A N6 C8 C7 21.6(8) . . . . ?
N13 C20 C21 N14 -0.9(6) . . . . ?
N17 C23 C24 N18 0.9(6) . . . . ?
N16 C26 C27 N15 -2.0(6) . . . . ?
C33 C28 C29 C30 -0.2(7) . . . . ?
N14 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 -1.7(7) . . . . ?
C28 C29 C30 N18 -178.5(4) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
N18 C30 C31 C32 177.4(4) . . . . ?
C30 C31 C32 C33 2.2(7) . . . . ?
C30 C31 C32 N16 -179.1(4) . . . . ?
C29 C28 C33 C32 3.0(7) . . . . ?
N14 C28 C33 C32 -177.5(4) . . . . ?
C31 C32 C33 C28 -4.1(7) . . . . ?
N16 C32 C33 C28 177.2(4) . . . . ?
N14 C19 N13 C20 -2.4(5) . . . . ?
N14 C19 N13 Pd1 174.0(3) . . . . ?
C21 C20 N13 C19 2.0(6) . . . . ?
C21 C20 N13 Pd1 -174.1(4) . . . . ?
N13 C19 N14 C21 1.9(6) . . . . ?
N13 C19 N14 C28 -177.3(4) . . . . ?
C20 C21 N14 C19 -0.6(6) . . . . ?
C20 C21 N14 C28 178.6(5) . . . . ?
C33 C28 N14 C19 27.3(7) . . . . ?
C29 C28 N14 C19 -153.2(5) . . . . ?
C33 C28 N14 C21 -151.8(5) . . . . ?
C29 C28 N14 C21 27.7(7) . . . . ?
N16 C25 N15 C27 -2.2(5) . . . . ?
Pd2A C25 N15 C27 -173.9(5) . . . . ?
N16 C25 N15 Pd2A 171.7(3) . . . . ?
N16 C25 N15 Pd2 -175.6(3) . . . . ?
C26 C27 N15 C25 2.6(6) . . . . ?
C26 C27 N15 Pd2A -169.9(4) . . . . ?
C26 C27 N15 Pd2 175.5(3) . . . . ?
N3A Pd2A N15 C25 -85.4(6) . . . . ?
N9 Pd2A N15 C25 96.4(4) . . . . ?
N3A Pd2A N15 C27 86.4(7) . . . . ?
N9 Pd2A N15 C27 -91.8(5) . . . . ?
C25 Pd2A N15 C27 171.8(7) . . . . ?
N15 C25 N16 C26 1.0(5) . . . . ?
Pd2A C25 N16 C26 8.6(7) . . . . ?
N15 C25 N16 C32 178.9(4) . . . . ?
Pd2A C25 N16 C32 -173.5(4) . . . . ?
C27 C26 N16 C25 0.7(5) . . . . ?
C27 C26 N16 C32 -177.2(4) . . . . ?
C31 C32 N16 C25 155.5(5) . . . . ?
C33 C32 N16 C25 -25.8(7) . . . . ?
C31 C32 N16 C26 -27.0(7) . . . . ?
C33 C32 N16 C26 151.7(5) . . . . ?
N18 C22 N17 C23 0.5(5) . . . . ?
N18 C22 N17 Pd3 -167.5(3) . . . . ?
N18 C22 N17 Pd3A -150.1(6) . . . . ?
C24 C23 N17 C22 -0.9(6) . . . . ?
C24 C23 N17 Pd3 167.9(3) . . . . ?
C24 C23 N17 Pd3A 162.9(4) . . . . ?
N17 C22 N18 C24 0.0(5) . . . . ?
N17 C22 N18 C30 179.7(4) . . . . ?
C23 C24 N18 C22 -0.5(5) . . . . ?
C23 C24 N18 C30 179.7(4) . . . . ?
C31 C30 N18 C22 35.6(7) . . . . ?
C29 C30 N18 C22 -147.6(5) . . . . ?
C31 C30 N18 C24 -144.8(5) . . . . ?
C29 C30 N18 C24 32.1(7) . . . . ?
C35 N7 C34 N8 0.1(6) . . . . ?
Pd1 N7 C34 N8 -176.3(3) . . . . ?
C36 N8 C34 N7 0.3(6) . . . . ?
C43 N8 C34 N7 177.9(5) . . . . ?
C34 N7 C35 C36 -0.4(7) . . . . ?
Pd1 N7 C35 C36 175.8(5) . . . . ?
N7 C35 C36 N8 0.6(8) . . . . ?
C34 N8 C36 C35 -0.5(7) . . . . ?
C43 N8 C36 C35 -178.0(5) . . . . ?
C39 N10 C37 N9 -0.5(6) . . . . ?
C45 N10 C37 N9 -179.7(4) . . . . ?
C38 N9 C37 N10 2.2(6) . . . . ?
Pd2 N9 C37 N10 173.4(3) . . . . ?
Pd2A N9 C37 N10 157.8(3) . . . . ?
C37 N9 C38 C39 -3.1(7) . . . . ?
Pd2 N9 C38 C39 -173.4(4) . . . . ?
Pd2A N9 C38 C39 -154.7(4) . . . . ?
C37 N10 C39 C38 -1.3(6) . . . . ?
C45 N10 C39 C38 177.8(5) . . . . ?
N9 C38 C39 N10 2.8(7) . . . . ?
C42 N11 C40 N12 1.9(7) . . . . ?
Pd3A N11 C40 N12 -170.4(5) 3_666 . . . ?
Pd3 N11 C40 N12 -174.4(3) 3_666 . . . ?
C41 N12 C40 N11 -1.8(7) . . . . ?
C47 N12 C40 N11 -179.0(5) . . . . ?
C40 N12 C41 C42 1.0(8) . . . . ?
C47 N12 C41 C42 178.0(6) . . . . ?
C40 N11 C42 C41 -1.3(8) . . . . ?
Pd3A N11 C42 C41 173.6(5) 3_666 . . . ?
Pd3 N11 C42 C41 174.5(5) 3_666 . . . ?
N12 C41 C42 N11 0.2(8) . . . . ?
C36 N8 C43 C44 149.0(6) . . . . ?
C34 N8 C43 C44 -28.0(8) . . . . ?
C36 N8 C43 C48 -28.9(8) . . . . ?
C34 N8 C43 C48 154.1(5) . . . . ?
C48 C43 C44 C45 -3.8(8) . . . . ?
N8 C43 C44 C45 178.4(5) . . . . ?
C43 C44 C45 C46 5.2(8) . . . . ?
C43 C44 C45 N10 -176.1(4) . . . . ?
C37 N10 C45 C46 -150.9(5) . . . . ?
C39 N10 C45 C46 30.2(8) . . . . ?
C37 N10 C45 C44 30.3(7) . . . . ?
C39 N10 C45 C44 -148.7(5) . . . . ?
C44 C45 C46 C47 -3.3(8) . . . . ?
N10 C45 C46 C47 178.0(4) . . . . ?
C45 C46 C47 C48 0.0(8) . . . . ?
C45 C46 C47 N12 179.8(5) . . . . ?
C41 N12 C47 C48 -164.2(6) . . . . ?
C40 N12 C47 C48 12.4(8) . . . . ?
C41 N12 C47 C46 15.9(9) . . . . ?
C40 N12 C47 C46 -167.5(5) . . . . ?
C46 C47 C48 C43 1.3(8) . . . . ?
N12 C47 C48 C43 -178.6(5) . . . . ?
C44 C43 C48 C47 0.7(8) . . . . ?
N8 C43 C48 C47 178.5(5) . . . . ?
C49A N19A N20A C55A -179.5(8) . . . . ?
N20A N19A C49A C50A -174.1(7) . . . . ?
N20A N19A C49A C54A 7.0(12) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
N19A C49A C50A C51A -179.0(7) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
N19A C49A C54A C53A 178.8(9) . . . . ?
N19A N20A C55A C57A 178.3(11) . . . . ?
N19A N20A C55A C56A -7.0(19) . . . . ?
N20A C55A C56A N21A -169.4(14) . . . . ?
C57A C55A C56A N21A 5.5(14) . . . . ?
N20A C55A C56A C60A -9(3) . . . . ?
C57A C55A C56A C60A 165.5(15) . . . . ?
C60A C56A N21A N22A -166(2) . . . . ?
C55A C56A N21A N22A -10.7(19) . . . . ?
C60A C56A N21A C59A 29(3) . . . . ?
C55A C56A N21A C59A -175.9(11) . . . . ?
C56A N21A N22A C57A 10.2(19) . . . . ?
C59A N21A N22A C57A 176.7(10) . . . . ?
N21A N22A C57A C58A -172.5(14) . . . . ?
N21A N22A C57A C55A -4.3(15) . . . . ?
N20A C55A C57A N22A 175.5(11) . . . . ?
C56A C55A C57A N22A -1.0(16) . . . . ?
N20A C55A C57A C58A -17(2) . . . . ?
C56A C55A C57A C58A 166.8(16) . . . . ?
C49 N19 N20 C55 -176.0(9) . . . . ?
N20 N19 C49 C50 179.8(9) . . . . ?
N20 N19 C49 C54 -7.2(16) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
N19 C49 C50 C51 173.4(10) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
N19 C49 C54 C53 -172.7(11) . . . . ?
N19 N20 C55 C56 0.8(16) . . . . ?
N19 N20 C55 C57 -178.8(9) . . . . ?
N20 C55 C56 C60 -17(3) . . . . ?
C57 C55 C56 C60 162(2) . . . . ?
N20 C55 C56 N21 -179.6(11) . . . . ?
C57 C55 C56 N21 0.0 . . . . ?
C60 C56 N21 N22 -167.5(17) . . . . ?
C55 C56 N21 N22 0.0 . . . . ?
C60 C56 N21 C59 19.0(18) . . . . ?
C55 C56 N21 C59 -173.5(14) . . . . ?
C56 N21 N22 C57 0.0 . . . . ?
C59 N21 N22 C57 174.0(12) . . . . ?
N20 C55 C57 C58 -3.9(16) . . . . ?
C56 C55 C57 C58 176.4(16) . . . . ?
N20 C55 C57 N22 179.7(8) . . . . ?
C56 C55 C57 N22 0.0 . . . . ?
N21 N22 C57 C58 -176.8(15) . . . . ?
N21 N22 C57 C55 0.0 . . . . ?
 
_refine_diff_density_max    1.269
_refine_diff_density_min   -1.103
_refine_diff_density_rms    0.102





