
data_L4-III
_audit_creation_date               2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C18 H18 N4 O2'
_chemical_formula_sum              'C18 H18 N4 O2'
_chemical_formula_weight           322.36
_chemical_melting_point            ?
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'

_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'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_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                     6.79478(9)
_cell_length_b                     18.3256(2)
_cell_length_c                     12.96063(16)
_cell_angle_alpha                  90
_cell_angle_beta                   94.7795(12)
_cell_angle_gamma                  90
_cell_volume                       1608.23(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7956
_cell_measurement_temperature      292.92(18)
_cell_measurement_theta_max        78.7980
_cell_measurement_theta_min        3.4860
_shelx_estimated_absorpt_T_max     0.931
_shelx_estimated_absorpt_T_min     0.868
_exptl_absorpt_coefficient_mu      0.729
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.72139
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_density_diffrn      1.331
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               680
_exptl_crystal_preparation         ?
_exptl_crystal_recrystallization_method  ?
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0194
_diffrn_reflns_av_unetI/netI       0.0190
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.982
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              12828
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.982
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           79.348
_diffrn_reflns_theta_min           4.188
_diffrn_ambient_temperature        293.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    101.00 126.00   0.50    0.53    --  111.50  15.00-180.00   50
  2  ω    141.00 178.00   0.50    0.53    --  111.50  15.00-180.00   74
  3  ω    147.00 177.00   0.50    0.53    --  111.50  61.00 -60.00   60
  4  ω    102.00 168.00   0.50    0.53    --  111.50  30.00 -60.00  132
  5  ω    128.00 173.00   0.50    0.53    --  111.50  15.00 -30.00   90
  6  ω    153.00 178.00   0.50    0.53    --  111.50  15.00 -90.00   50
  7  ω    101.00 142.00   0.50    0.53    --  111.50  15.00 -90.00   82
  8  ω      4.00  29.00   0.50    0.13    --   48.49 -91.00 -92.00   50
  9  ω     41.00  78.00   0.50    0.13    --   48.49-125.00-150.00   74
 10  ω     40.00  99.00   0.50    0.53    --  111.50 -91.00 -92.00  118
 11  ω     78.00 104.00   0.50    0.53    --  111.50 -95.00 -60.00   52
 12  ω     48.00  73.00   0.50    0.53    --  111.50 -95.00 -60.00   50
 13  ω     41.00 111.00   0.50    0.53    --  111.50-125.00 120.00  140
 14  ω     40.00  65.00   0.50    0.53    --  111.50 -61.00 -60.00   50
 15  ω     51.00 103.00   0.50    0.53    --  111.50 -77.00 -60.00  104
 16  ω     52.00  90.00   0.50    0.53    --  111.50 -77.00 -30.00   76
 17  ω     41.00  69.00   0.50    0.53    --  111.50 -61.00  30.00   56
 18  ω     45.00  91.00   0.50    0.53    --  111.50 -77.00  30.00   92
 19  ω     42.00  71.00   0.50    0.53    --  111.50 -61.00  90.00   58
 20  ω     42.00  68.00   0.50    0.53    --  111.50 -61.00 150.00   52
 21  ω     41.00  70.00   0.50    0.53    --  111.50 -61.00 -90.00   58
 22  ω     40.00  69.00   0.50    0.53    --  111.50 -61.00-180.00   58
 23  ω    102.00 156.00   0.50    0.53    --  111.50  91.00  21.00  108
 24  ω    -25.00  26.00   0.50    0.13    --  -48.49  19.00 -60.00  102
 25  ω    -78.00 -20.00   0.50    0.53    --  -90.00  91.00  21.00  116
 26  ω    -54.00  17.00   0.50    0.13    --  -48.49  91.00  21.00  142
 27  ω    -51.00 -24.00   0.50    0.53    --  -90.00  45.00-120.00   54
 28  ω   -152.00-127.00   0.50    0.53    --  -90.00 -91.00 -92.00   50
 29  ω   -121.00 -78.00   0.50    0.13    --  -48.49-125.00  30.00   86
 30  ω   -119.00 -76.00   0.50    0.13    --  -48.49-125.00  60.00   86
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2993
_reflns_number_total               3424
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.138
_refine_diff_density_min           -0.155
_refine_diff_density_rms           0.025
_refine_ls_extinction_coef         0.0031(4)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.110
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       263
_refine_ls_number_reflns           3424
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0398
_refine_ls_R_factor_gt             0.0357
_refine_ls_restrained_S_all        1.110
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0570P)²+0.1197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1071
_refine_ls_wR_factor_ref           0.1107
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 O2 O -0.06091(15) 0.11382(5) 0.51524(8) 0.0770(3) Uani 1 1 d . . . . .
 O7 O 0.45141(18) 0.22068(6) 0.37070(9) 0.0891(4) Uani 1 1 d . . . . .
 N1 N 0.17668(13) 0.18254(5) 0.44725(7) 0.0522(2) Uani 1 1 d . . . . .
 N3 N 0.63950(15) 0.48209(6) 0.70568(8) 0.0590(2) Uani 1 1 d . . . . .
 N4 N 0.05910(14) 0.28763(5) 0.53897(8) 0.0588(3) Uani 1 1 d . . . . .
 N11 N 0.77664(14) 0.49828(5) 0.65117(8) 0.0578(2) Uani 1 1 d . . . . .
 C2 C 0.86213(19) 0.59998(7) 0.77484(9) 0.0610(3) Uani 1 1 d . . . . .
 H2 H 0.737(2) 0.5965(8) 0.8021(12) 0.078(4) Uiso 1 1 d . . . . .
 C3 C 0.90758(17) 0.55278(6) 0.69613(8) 0.0538(3) Uani 1 1 d . . . . .
 C4 C 1.2234(2) 0.61067(8) 0.69084(11) 0.0689(3) Uani 1 1 d . . . . .
 H4 H 1.348(3) 0.6139(9) 0.6593(13) 0.091(5) Uiso 1 1 d . . . . .
 C5 C 1.08688(19) 0.55921(7) 0.65314(10) 0.0637(3) Uani 1 1 d . . . . .
 H5 H 1.114(2) 0.5268(9) 0.5979(12) 0.080(4) Uiso 1 1 d . . . . .
 C6 C 0.20915(16) 0.33311(5) 0.57890(8) 0.0506(2) Uani 1 1 d . . . . .
 C7 C 0.9983(2) 0.65249(8) 0.80986(10) 0.0666(3) Uani 1 1 d . . . . .
 H7 H 0.966(2) 0.6877(9) 0.8619(12) 0.078(4) Uiso 1 1 d . . . . .
 C8 C 0.50251(16) 0.43090(6) 0.65996(9) 0.0534(3) Uani 1 1 d . . . . .
 C9 C 1.1789(2) 0.65734(7) 0.76869(10) 0.0662(3) Uani 1 1 d . . . . .
 H9 H 1.278(3) 0.6943(10) 0.7958(13) 0.093(5) Uiso 1 1 d . . . . .
 C10 C 0.10012(18) 0.11829(6) 0.48399(9) 0.0571(3) Uani 1 1 d . . . . .
 C11 C -0.11236(19) 0.27527(9) 0.59683(13) 0.0770(4) Uani 1 1 d . . . . .
 H11A H -0.076250 0.244126 0.654901 0.116 Uiso 1 1 calc R U . . .
 H11B H -0.214896 0.252422 0.552687 0.116 Uiso 1 1 calc R U . . .
 H11C H -0.159068 0.321102 0.621076 0.116 Uiso 1 1 calc R U . . .
 C12 C 0.35971(19) 0.35717(7) 0.51932(9) 0.0609(3) Uani 1 1 d . . . . .
 H12 H 0.367(2) 0.3408(8) 0.4493(12) 0.070(4) Uiso 1 1 d . . . . .
 C13 C 0.06509(19) 0.25137(7) 0.44149(9) 0.0584(3) Uani 1 1 d . . . . .
 H13A H -0.071(2) 0.2376(9) 0.4162(11) 0.075(4) Uiso 1 1 d . . . . .
 H13B H 0.132(2) 0.2820(8) 0.3918(11) 0.064(4) Uiso 1 1 d . . . . .
 C15 C 0.50093(18) 0.40550(7) 0.55870(9) 0.0598(3) Uani 1 1 d . . . . .
 H15 H 0.603(2) 0.4202(9) 0.5147(12) 0.081(4) Uiso 1 1 d . . . . .
 C16 C 0.21393(19) 0.35812(7) 0.68131(10) 0.0606(3) Uani 1 1 d . . . . .
 H16 H 0.117(2) 0.3416(8) 0.7247(12) 0.076(4) Uiso 1 1 d . . . . .
 C17 C 0.35994(19) 0.17278(7) 0.40931(9) 0.0618(3) Uani 1 1 d . . . . .
 C21 C 0.35767(19) 0.40608(7) 0.72032(10) 0.0625(3) Uani 1 1 d . . . . .
 H21 H 0.360(2) 0.4248(9) 0.7914(13) 0.083(4) Uiso 1 1 d . . . . .
 C23 C 0.4194(2) 0.09446(8) 0.42491(12) 0.0722(4) Uani 1 1 d . . . . .
 H23A H 0.542197 0.090819 0.468489 0.087 Uiso 1 1 calc R U . . .
 H23B H 0.436488 0.071156 0.359048 0.087 Uiso 1 1 calc R U . . .
 C24 C 0.2519(2) 0.05919(7) 0.47693(12) 0.0723(4) Uani 1 1 d . . . . .
 H24A H 0.197162 0.018514 0.436117 0.087 Uiso 1 1 calc R U . . .
 H24B H 0.297628 0.041590 0.545344 0.087 Uiso 1 1 calc R U . . .


_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
 O2 C10 1.2008(15) . ?
 O7 C17 1.2079(15) . ?
 N1 C10 1.3875(14) . ?
 N1 C13 1.4704(15) . ?
 N1 C17 1.3880(15) . ?
 N3 N11 1.2510(14) . ?
 N3 C8 1.4163(15) . ?
 N4 C6 1.3835(15) . ?
 N4 C11 1.4548(16) . ?
 N4 C13 1.4311(17) . ?
 N11 C3 1.4291(15) . ?
 C2 H2 0.947(16) . ?
 C2 C3 1.3917(17) . ?
 C2 C7 1.3848(19) . ?
 C3 C5 1.3863(17) . ?
 C4 H4 0.975(18) . ?
 C4 C5 1.3831(19) . ?
 C4 C9 1.375(2) . ?
 C5 H5 0.959(16) . ?
 C6 C12 1.4032(15) . ?
 C6 C16 1.4020(17) . ?
 C7 H7 0.971(16) . ?
 C7 C9 1.381(2) . ?
 C8 C15 1.3916(17) . ?
 C8 C21 1.3841(16) . ?
 C9 H9 0.998(19) . ?
 C10 C24 1.5034(19) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C12 H12 0.961(15) . ?
 C12 C15 1.3726(18) . ?
 C13 H13A 0.989(16) . ?
 C13 H13B 0.993(14) . ?
 C15 H15 0.974(16) . ?
 C16 H16 0.952(16) . ?
 C16 C21 1.3784(18) . ?
 C17 C23 1.500(2) . ?
 C21 H21 0.982(17) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C23 C24 1.515(2) . ?
 C24 H24A 0.9700 . ?
 C24 H24B 0.9700 . ?

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
 C10 N1 C13 122.61(10) . . ?
 C10 N1 C17 112.66(10) . . ?
 C17 N1 C13 124.51(10) . . ?
 N11 N3 C8 114.54(10) . . ?
 C6 N4 C11 119.86(11) . . ?
 C6 N4 C13 122.39(10) . . ?
 C13 N4 C11 117.75(10) . . ?
 N3 N11 C3 113.77(10) . . ?
 C3 C2 H2 119.4(10) . . ?
 C7 C2 H2 121.3(9) . . ?
 C7 C2 C3 119.29(12) . . ?
 C2 C3 N11 124.38(11) . . ?
 C5 C3 N11 115.70(10) . . ?
 C5 C3 C2 119.86(11) . . ?
 C5 C4 H4 118.4(10) . . ?
 C9 C4 H4 121.5(10) . . ?
 C9 C4 C5 120.08(13) . . ?
 C3 C5 H5 118.5(10) . . ?
 C4 C5 C3 120.13(12) . . ?
 C4 C5 H5 121.4(10) . . ?
 N4 C6 C12 122.12(10) . . ?
 N4 C6 C16 120.62(10) . . ?
 C16 C6 C12 117.25(11) . . ?
 C2 C7 H7 120.5(10) . . ?
 C9 C7 C2 120.59(12) . . ?
 C9 C7 H7 118.9(10) . . ?
 C15 C8 N3 124.70(10) . . ?
 C21 C8 N3 117.04(10) . . ?
 C21 C8 C15 118.24(11) . . ?
 C4 C9 C7 120.01(12) . . ?
 C4 C9 H9 119.8(10) . . ?
 C7 C9 H9 120.1(10) . . ?
 O2 C10 N1 123.50(11) . . ?
 O2 C10 C24 128.33(11) . . ?
 N1 C10 C24 108.17(10) . . ?
 N4 C11 H11A 109.5 . . ?
 N4 C11 H11B 109.5 . . ?
 N4 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C6 C12 H12 121.2(9) . . ?
 C15 C12 C6 121.14(11) . . ?
 C15 C12 H12 117.7(9) . . ?
 N1 C13 H13A 105.2(9) . . ?
 N1 C13 H13B 104.9(8) . . ?
 N4 C13 N1 113.95(9) . . ?
 N4 C13 H13A 108.4(9) . . ?
 N4 C13 H13B 111.0(8) . . ?
 H13A C13 H13B 113.3(12) . . ?
 C8 C15 H15 120.6(10) . . ?
 C12 C15 C8 121.11(11) . . ?
 C12 C15 H15 118.2(10) . . ?
 C6 C16 H16 119.5(9) . . ?
 C21 C16 C6 121.03(11) . . ?
 C21 C16 H16 119.5(9) . . ?
 O7 C17 N1 124.12(13) . . ?
 O7 C17 C23 127.52(12) . . ?
 N1 C17 C23 108.37(10) . . ?
 C8 C21 H21 117.4(10) . . ?
 C16 C21 C8 121.18(11) . . ?
 C16 C21 H21 121.4(10) . . ?
 C17 C23 H23A 110.7 . . ?
 C17 C23 H23B 110.7 . . ?
 C17 C23 C24 105.31(11) . . ?
 H23A C23 H23B 108.8 . . ?
 C24 C23 H23A 110.7 . . ?
 C24 C23 H23B 110.7 . . ?
 C10 C24 C23 105.33(11) . . ?
 C10 C24 H24A 110.7 . . ?
 C10 C24 H24B 110.7 . . ?
 C23 C24 H24A 110.7 . . ?
 C23 C24 H24B 110.7 . . ?
 H24A C24 H24B 108.8 . . ?

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
 O2 C10 C24 C23 176.06(13) . . . . ?
 O7 C17 C23 C24 179.64(14) . . . . ?
 N1 C10 C24 C23 -3.99(14) . . . . ?
 N1 C17 C23 C24 -0.40(14) . . . . ?
 N3 N11 C3 C2 -18.69(16) . . . . ?
 N3 N11 C3 C5 164.14(10) . . . . ?
 N3 C8 C15 C12 -178.30(11) . . . . ?
 N3 C8 C21 C16 177.77(11) . . . . ?
 N4 C6 C12 C15 176.34(11) . . . . ?
 N4 C6 C16 C21 -177.01(11) . . . . ?
 N11 N3 C8 C15 -7.17(17) . . . . ?
 N11 N3 C8 C21 174.45(10) . . . . ?
 N11 C3 C5 C4 179.63(12) . . . . ?
 C2 C3 C5 C4 2.32(19) . . . . ?
 C2 C7 C9 C4 1.2(2) . . . . ?
 C3 C2 C7 C9 -1.17(18) . . . . ?
 C5 C4 C9 C7 0.5(2) . . . . ?
 C6 N4 C13 N1 84.02(13) . . . . ?
 C6 C12 C15 C8 1.6(2) . . . . ?
 C6 C16 C21 C8 -0.3(2) . . . . ?
 C7 C2 C3 N11 -177.66(11) . . . . ?
 C7 C2 C3 C5 -0.61(17) . . . . ?
 C8 N3 N11 C3 176.92(9) . . . . ?
 C9 C4 C5 C3 -2.3(2) . . . . ?
 C10 N1 C13 N4 77.49(13) . . . . ?
 C10 N1 C17 O7 177.70(12) . . . . ?
 C10 N1 C17 C23 -2.26(13) . . . . ?
 C11 N4 C6 C12 -168.50(12) . . . . ?
 C11 N4 C6 C16 10.36(16) . . . . ?
 C11 N4 C13 N1 -95.89(13) . . . . ?
 C12 C6 C16 C21 1.90(17) . . . . ?
 C13 N1 C10 O2 -1.12(17) . . . . ?
 C13 N1 C10 C24 178.92(10) . . . . ?
 C13 N1 C17 O7 2.88(19) . . . . ?
 C13 N1 C17 C23 -177.08(10) . . . . ?
 C13 N4 C6 C12 11.60(17) . . . . ?
 C13 N4 C6 C16 -169.55(10) . . . . ?
 C15 C8 C21 C16 -0.72(19) . . . . ?
 C16 C6 C12 C15 -2.55(18) . . . . ?
 C17 N1 C10 O2 -176.06(11) . . . . ?
 C17 N1 C10 C24 3.99(13) . . . . ?
 C17 N1 C13 N4 -108.18(12) . . . . ?
 C17 C23 C24 C10 2.61(15) . . . . ?
 C21 C8 C15 C12 0.06(19) . . . . ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2

_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
;




data_I6-I

_chemical_formula_weight				534.323
_chemical_formula_moiety				'C21 H18 N3 O3 Pd S Cl'
_cell_formula_units_Z               			4
_chemical_formula_sum               			'C21 H18 N3 O3 Pd S Cl'

_cell_length_a                    7.13859(53)
_cell_length_b                    10.49070(69)
_cell_length_c                    29.7605(21)
_cell_angle_alpha                 87.7631(41)
_cell_angle_beta                  90.881(10)
_cell_angle_gamma                 101.536(13)
_cell_volume                      2181.98(28)


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'

_diffrn_measurement_device_type        
;
Laboratory powder X-ray diffractometer Panalytical Aeris
;
_diffrn_ambient_temperature             293
_diffrn_radiation_type                  'Cu K\a'
_diffrn_radiation_wavelength            1.5418
_exptl_crystal_density_diffrn           1.627
_refine_ls_hydrogen_treatment           noref
_refine_ls_shift/su_max                 <0.01
_refine_ls_number_parameters            67
_pd_proc_ls_prof_R_factor               0.108
_pd_proc_ls_prof_wR_factor              0.141
_refine_ls_R_factor_all                 0.0252
_refine_ls_goodness_of_fit_all          1.39
_cell_measurement_temperature           293
#_exptl_crystal_colour                  .

#_computing_data_collection              'Panalytical'
_computing_data_reduction               'none'
_computing_cell_refinement              'Topas'
_computing_structure_solution           'Topas'
_computing_structure_refinement         'Topas'

_refine_special_details
;
Solved by simulated annealing in direct space; rigid-body Rietveld refinement.
There are two molecules in the assymetric unit which were treated independently
in simulted annealing with torsions included in optimisation. The starting 
molecular geometry was optimised in vaccuo and represented in Topas as a 
Z-matrix. Errors on atomic coordinates were estimated using bootstraping. 
;		

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pd Pd    2   -0.54832(92) 0.74578(29)  -0.74325(35) 1 14.00(30)
O1 O     2   -0.5198(13)  0.61967(33)  -0.68621(40) 1 14.00(30)
S1 S     2   -0.6824(10)  0.50763(42)  -0.67461(26) 1 14.00(30)
O2 O     2   -0.6820(20)  0.40166(30)  -0.70407(20) 1 14.00(30)
O3 O     2   -0.8597(14)  0.5527(13)   -0.66940(43) 1 14.00(30)
C1 C     2   -0.6186(16)  0.45282(50)  -0.61984(22) 1 14.00(30)
C2 C     2   -0.4277(21)  0.4547(33)   -0.60921(43) 1 14.00(30)
C3 C     2   -0.7590(17)  0.4090(31)   -0.58792(27) 1 14.00(30)
C4 C     2   -0.3783(28)  0.4124(33)   -0.56669(42) 1 14.00(30)
H1 H     2   -0.3329(21)  0.4834(54)   -0.63148(60) 1 14.00(30)
C5 C     2   -0.7080(24)  0.3669(31)   -0.54545(30) 1 14.00(30)
H2 H     2   -0.8892(15)  0.4070(52)   -0.59578(42) 1 14.00(30)
C6 C     2   -0.5175(30)  0.36722(94)  -0.53418(26) 1 14.00(30)
H3 H     2   -0.2477(32)  0.4129(54)   -0.55970(59) 1 14.00(30)
H4 H     2   -0.8050(26)  0.3360(53)   -0.52383(47) 1 14.00(30)
C7 C     2   -0.4635(39)  0.3170(12)   -0.48876(32) 1 14.00(30)
H5 H     2   -0.4550(69)  0.2278(14)   -0.48970(48) 1 14.00(30)
H6 H     2   -0.3424(32)  0.3635(22)   -0.47893(41) 1 14.00(30)
H7 H     2   -0.5560(33)  0.3233(26)   -0.46669(30) 1 14.00(30)
N1 N     2   -0.44505(67) 1.02344(25)  -0.74151(24) 1 14.00(30)
N2 N     2   -0.45836(37) 0.92400(28)  -0.71563(27) 1 14.00(30)
C8 C     2   -0.38939(19) 0.94527(34)  -0.67117(26) 1 14.00(30)
C9 C     2   -0.3647(21)  1.06978(55)  -0.65457(32) 1 14.00(30)
C10 C    2   -0.3489(19)  0.84225(36)  -0.64413(32) 1 14.00(30)
C11 C    2   -0.2988(23)  1.09193(67)  -0.61102(33) 1 14.00(30)
H8 H     2   -0.3962(34)  1.13906(69)  -0.67286(40) 1 14.00(30)
C12 C    2   -0.2841(17)  0.86400(44)  -0.60059(30) 1 14.00(30)
H9 H     2   -0.3693(33)  0.75728(42)  -0.65572(41) 1 14.00(30)
C13 C    2   -0.25921(60) 0.98897(57)  -0.58434(26) 1 14.00(30)
H10 H    2   -0.2838(38)  1.17643(87)  -0.59924(43) 1 14.00(30)
H11 H    2   -0.2586(30)  0.79435(50)  -0.58156(37) 1 14.00(30)
C14 C    2   -0.50867(83) 0.99487(31)  -0.78476(25) 1 14.00(30)
C15 C    2   -0.57474(89) 0.86300(35)  -0.79503(30) 1 14.00(30)
C16 C    2   -0.5080(12)  1.09584(37)  -0.81673(22) 1 14.00(30)
C17 C    2   -0.6403(12)  0.83539(46)  -0.83830(32) 1 14.00(30)
C18 C    2   -0.5748(14)  1.06584(50)  -0.85979(23) 1 14.00(30)
H12 H    2   -0.4618(14)  1.18331(34)  -0.80846(20) 1 14.00(30)
C19 C    2   -0.6408(13)  0.93634(54)  -0.87033(28) 1 14.00(30)
H13 H    2   -0.6859(14)  0.74778(49)  -0.84648(36) 1 14.00(30)
H14 H    2   -0.5758(16)  1.13339(56)  -0.88203(21) 1 14.00(30)
H15 H    2   -0.6870(15)  0.91602(63)  -0.89989(29) 1 14.00(30)
N3 N     2   -0.6260(16)  0.57851(31)  -0.77566(43) 1 14.00(30)
C20 C    2   -0.6499(21)  0.47275(31)  -0.78618(48) 1 14.00(30)
C21 C    2   -0.6783(27)  0.33802(33)  -0.79820(55) 1 14.00(30)
H16 H    2   -0.8035(28)  0.31055(44)  -0.81023(58) 1 14.00(30)
H17 H    2   -0.5865(28)  0.32762(44)  -0.81988(55) 1 14.00(30)
H18 H    2   -0.6623(28)  0.28656(26)  -0.77192(57) 1 14.00(30)
Cl Cl    2   -0.17954(97) 1.01574(75)  -0.52934(26) 1 14.00(30)
Pda Pd   2   -0.09400(26) 0.75215(27)  -0.76551(28) 1 14.00(30)
O1a O    2   -0.22724(47) 0.65443(59)  -0.82315(25) 1 14.00(30)
S1a S    2   -0.11766(58) 0.5745(12)   -0.84990(36) 1 14.00(30)
O2a O    2   -0.1895(15)  0.4375(10)   -0.84078(41) 1 14.00(30)
O3a O    2   0.08666(56)  0.6231(20)   -0.84622(57) 1 14.00(30)
C1a C    2   -0.1820(20)  0.6076(12)   -0.90690(29) 1 14.00(30)
C2a C    2   -0.0505(32)  0.6094(13)   -0.94102(45) 1 14.00(30)
C3a C    2   -0.3629(23)  0.6308(19)   -0.91715(36) 1 14.00(30)
C4a C    2   -0.1006(46)  0.6348(14)   -0.98524(37) 1 14.00(30)
H1a H    2   0.0739(31)   0.5950(17)   -0.93359(65) 1 14.00(30)
C5a C    2   -0.4117(37)  0.6561(20)   -0.96154(42) 1 14.00(30)
H2a H    2   -0.4509(18)  0.6304(25)   -0.89344(49) 1 14.00(30)
C6a C    2   -0.2815(48)  0.6592(14)   -0.99623(27) 1 14.00(30)
H3a H    2   -0.0095(54)  0.6370(18)   -1.00842(51) 1 14.00(30)
H4a H    2   -0.5353(39)  0.6730(26)   -0.96832(62) 1 14.00(30)
C7a C    2   -0.3322(63)  0.6915(15)   -1.04402(30) 1 14.00(30)
H5a H    2   -0.2905(65)  0.7819(15)   -1.05100(25) 1 14.00(30)
H6a H    2   -0.2728(72)  0.6457(15)   -1.06481(27) 1 14.00(30)
H7a H    2   -0.4666(65)  0.6709(19)   -1.04902(50) 1 14.00(30)
N1a N    2   0.04367(92)  1.02751(31)  -0.76444(47) 1 14.00(30)
N2a N    2   -0.02779(61) 0.93997(26)  -0.79110(40) 1 14.00(30)
C8a C    2   -0.07449(76) 0.98246(57)  -0.83480(43) 1 14.00(30)
C9a C    2   -0.0584(25)  1.11511(72)  -0.84437(48) 1 14.00(30)
C10a C   2   -0.1337(12)  0.89247(82)  -0.86804(42) 1 14.00(30)
C11a C   2   -0.1021(27)  1.1583(11)   -0.88706(52) 1 14.00(30)
H8a H    2   -0.0143(37)  1.17613(55)  -0.82182(51) 1 14.00(30)
C12a C   2   -0.1764(11)  0.9354(12)   -0.91073(45) 1 14.00(30)
H9a H    2   -0.1412(24)  0.80225(71)  -0.86118(40) 1 14.00(30)
C13a C   2   -0.1605(12)  1.0682(13)   -0.91993(49) 1 14.00(30)
H10a H   2   -0.0891(40)  1.2489(12)   -0.89402(56) 1 14.00(30)
H11a H   2   -0.2143(22)  0.8753(14)   -0.93389(45) 1 14.00(30)
C14a C   2   0.07917(83)  0.97924(64)  -0.72196(43) 1 14.00(30)
C15a C   2   0.02976(51)  0.84337(68)  -0.71318(33) 1 14.00(30)
C16a C   2   0.1638(12)   1.06472(96)  -0.68930(51) 1 14.00(30)
C17a C   2   0.06794(63)  0.7957(11)   -0.67068(30) 1 14.00(30)
C18a C   2   0.2011(11)   1.0147(14)   -0.64705(47) 1 14.00(30)
H12a H   2   0.1944(14)   1.15560(92)  -0.69657(59) 1 14.00(30)
C19a C   2   0.15359(87)  0.8810(14)   -0.63797(36) 1 14.00(30)
H13a H   2   0.03665(68)  0.7048(11)   -0.66350(26) 1 14.00(30)
H14a H   2   0.2590(13)   1.0715(16)   -0.62436(53) 1 14.00(30)
H15a H   2   0.17979(94)  0.8469(17)   -0.60897(34) 1 14.00(30)
N3a N    2   -0.16253(73) 0.57484(41)  -0.73496(25) 1 14.00(30)
C20a C   2   -0.2295(11)  0.46908(45)  -0.72540(29) 1 14.00(30)
C21a C   2   -0.3168(15)  0.33505(49)  -0.71459(38) 1 14.00(30)
H16a H   2   -0.2226(17)  0.28237(55)  -0.71435(41) 1 14.00(30)
H17a H   2   -0.3757(15)  0.32830(67)  -0.68589(39) 1 14.00(30)
H18a H   2   -0.4118(15)  0.30614(41)  -0.73671(41) 1 14.00(30)
Cla Cl   2   -0.2124(15)  1.1220(18)   -0.97385(53) 1 14.00(30)


_vrf_GEOM001_I6-I
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM002_I6-I
;
 _geom_bond_atom_site_label_2 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM003_I6-I
;
PROBLEM:_geom_bond_distance is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM006_I6-I
;
PROBLEM:_geom_angle_atom_site_label_2 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM007_I6-I
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_PLAT413_I6-I
;
PROBLEM: Short Inter XH3 .. XHn     H12      ..H17      .       1.93 Ang.  
RESPONSE: C-H bonds too long because from DFT optimised molecule treated 
as rigid body and leading to too close contacts.
;


data_I7-I

_chemical_formula_weight			578.756
_chemical_formula_moiety		           'C21 H18 N3 O3 Pd S Br'
_cell_formula_units_Z               		4
_chemical_formula_sum               		'C21 H18 N3 O3 Pd S Br'

_cell_length_a            7.0640(17)
_cell_length_b            10.4417(13)
_cell_length_c            29.5560(39)
_cell_angle_alpha         88.1329(94)
_cell_angle_beta          91.127(35)
_cell_angle_gamma         101.736(23)
_cell_volume              2133.15(66)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M P-1


loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'

_diffrn_measurement_device_type        
;
Laboratory powder X-ray diffractometer Panalytical Aeris
;
_diffrn_ambient_temperature             293
_diffrn_radiation_type                  'Cu K\a'
_diffrn_radiation_wavelength            1.5418
_exptl_crystal_density_diffrn           1.790
_refine_ls_hydrogen_treatment           noref
_refine_ls_shift/su_max                 <0.01
_refine_ls_number_parameters            53
_pd_proc_ls_prof_R_factor               0.075
_pd_proc_ls_prof_wR_factor              0.096
_refine_ls_R_factor_all                 0.021
_refine_ls_goodness_of_fit_all          1.343
_cell_measurement_temperature           293
#_exptl_crystal_colour                  .

#_computing_data_collection              'Panalytical'
_computing_data_reduction               'none'
_computing_cell_refinement              'Topas'
_computing_structure_solution           'Topas'
_computing_structure_refinement         'Topas'

_refine_special_details
;
The crystal structure is isostructural to the Cl-substituted analogue. 
The Z-matrix describing the molecules were modified to account for longer 
C-Br bond distances and such a structure model was the initial point for 
Rietveld refinement. Errors on atomic coordinates were estimated using
bootstraping. 
;		

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pd Pd    2 -0.6225(18)    0.7092(29)    -0.75719(62)   1 11.53(63)
O1 O     2 -0.6113(14)    0.5903(17)    -0.69708(91)   1 11.53(63)
S1 S     2 -0.7331(13)    0.4534(16)    -0.6948(13)    1 11.53(63)
O2 O     2 -0.6167(20)    0.3591(18)    -0.7042(10)    1 11.53(63)
O3 O     2 -0.9135(23)    0.4466(19)    -0.7197(17)    1 11.53(63)
C1 C     2 -0.7954(20)    0.4297(11)    -0.6363(14)    1 11.53(63)
C2 C     2 -0.6551(41)    0.4131(33)    -0.6042(12)    1 11.53(63)
C3 C     2 -0.9830(21)    0.4285(40)    -0.6228(18)    1 11.53(63)
C4 C     2 -0.7034(62)    0.3949(36)    -0.5588(13)    1 11.53(63)
H1 H     2 -0.5275(43)    0.4125(56)    -0.61380(96)   1 11.53(63)
C5 C     2 -1.0299(41)    0.4102(36)    -0.5773(19)    1 11.53(63)
H2 H     2 -1.0780(15)    0.4387(65)    -0.6451(20)    1 11.53(63)
C6 C     2 -0.8916(62)    0.39257(56)   -0.5446(17)    1 11.53(63)
H3 H     2 -0.6072(78)    0.3825(62)    -0.5370(11)    1 11.53(63)
H4 H     2 -1.1591(42)    0.4085(58)    -0.5683(22)    1 11.53(63)
C7 C     2 -0.9445(87)    0.36799(79)   -0.4956(18)    1 11.53(63)
H5 H     2 -0.976(12)     0.27664(97)   -0.4885(21)    1 11.53(63)
H6 H     2 -0.8403(86)    0.4051(30)    -0.4761(15)    1 11.53(63)
H7 H     2 -1.0541(76)    0.4032(17)    -0.4885(20)    1 11.53(63)
N1 N     2 -0.5221(22)    0.9889(29)    -0.75864(21)   1 11.53(63)
N2 N     2 -0.5430(19)    0.8923(23)    -0.73112(21)   1 11.53(63)
C8 C     2 -0.4886(16)    0.9200(14)    -0.68558(17)   1 11.53(63)
C9 C     2 -0.4713(14)    1.04719(91)   -0.67088(46)   1 11.53(63)
C10 C    2 -0.4551(37)    0.8206(12)    -0.65566(47)   1 11.53(63)
C11 C    2 -0.4197(17)    1.07558(81)   -0.62635(54)   1 11.53(63)
H8 H     2 -0.4982(27)    1.1140(10)    -0.69121(71)   1 11.53(63)
C12 C    2 -0.4045(34)    0.84852(99)   -0.61115(39)   1 11.53(63)
H9 H     2 -0.4704(53)    0.7337(16)    -0.66604(78)   1 11.53(63)
C13 C    2 -0.3869(14)    0.9761(12)    -0.59680(22)   1 11.53(63)
H10 H    2 -0.4099(32)    1.1619(11)    -0.61589(86)   1 11.53(63)
H11 H    2 -0.3840(49)    0.7814(12)    -0.59021(64)   1 11.53(63)
C14 C    2 -0.5714(24)    0.9541(38)    -0.80270(18)   1 11.53(63)
C15 C    2 -0.6331(23)    0.8199(41)    -0.81182(37)   1 11.53(63)
C16 C    2 -0.5612(28)    1.0513(46)    -0.83662(32)   1 11.53(63)
C17 C    2 -0.6845(26)    0.7861(50)    -0.85597(46)   1 11.53(63)
C18 C    2 -0.6138(30)    1.0151(55)    -0.88053(24)   1 11.53(63)
H12 H    2 -0.5184(29)    1.1405(44)    -0.82906(53)   1 11.53(63)
C19 C    2 -0.6753(29)    0.8832(58)    -0.88998(26)   1 11.53(63)
H13 H    2 -0.7266(26)    0.6968(52)    -0.86343(69)   1 11.53(63)
H14 H    2 -0.6081(33)    1.0800(60)    -0.90411(37)   1 11.53(63)
H15 H    2 -0.7118(31)    0.8587(64)    -0.92013(32)   1 11.53(63)
N3 N     2 -0.6880(20)    0.5366(36)    -0.7880(11)    1 11.53(63)
C20 C    2 -0.7073(20)    0.4289(38)    -0.7969(14)    1 11.53(63)
C21 C    2 -0.7303(22)    0.2920(40)    -0.8069(17)    1 11.53(63)
H16 H    2 -0.8524(22)    0.2618(44)    -0.8212(18)    1 11.53(63)
H17 H    2 -0.6300(23)    0.2795(44)    -0.8263(18)    1 11.53(63)
H18 H    2 -0.7224(20)    0.2439(34)    -0.7793(18)    1 11.53(63)
Br Br    2 -0.3183(14)    1.0154(24)    -0.53544(31)   1 11.53(63)
Pda Pd   2 -0.1170(16)    0.76677(88)   -0.73492(62)   1 11.53(63)
O1a O    2 -0.2304(24)    0.69545(99)   -0.79920(67)   1 11.53(63)
S1a S    2 -0.1353(63)    0.6000(21)    -0.82312(43)   1 11.53(63)
O2a O    2 -0.217(12)     0.4677(11)    -0.80825(60)   1 11.53(63)
O3a O    2 0.0734(61)     0.6418(61)    -0.82232(36)   1 11.53(63)
C1a C    2 -0.2103(29)    0.6154(11)    -0.88089(56)   1 11.53(63)
C2a C    2 -0.0725(12)    0.6440(29)    -0.91465(27)   1 11.53(63)
C3a C    2 -0.4055(23)    0.5984(26)    -0.8921(12)    1 11.53(63)
C4a C    2 -0.1307(24)    0.6557(36)    -0.95947(26)   1 11.53(63)
H1a H    2 0.0610(15)     0.6570(43)    -0.90658(61)   1 11.53(63)
C5a C    2 -0.4623(13)    0.6103(19)    -0.9371(13)    1 11.53(63)
H2a H    2 -0.4982(37)    0.5801(46)    -0.8686(16)    1 11.53(63)
C6a C    2 -0.3264(31)    0.6397(17)    -0.97142(80)   1 11.53(63)
H3a H    2 -0.0358(38)    0.6763(56)    -0.98241(40)   1 11.53(63)
H4a H    2 -0.5962(16)    0.5995(34)    -0.9445(18)    1 11.53(63)
C7a C    2 -0.3879(58)    0.6573(27)    -1.01985(92)   1 11.53(63)
H5a H    2 -0.3850(54)    0.7472(26)    -1.02712(67)   1 11.53(63)
H6a H    2 -0.3043(80)    0.6283(45)    -1.04030(73)   1 11.53(63)
H7a H    2 -0.5163(68)    0.6108(20)    -1.0254(15)    1 11.53(63)
N1a N    2 0.01140(75)    1.0387(11)    -0.71744(34)   1 11.53(63)
N2a N    2 -0.04937(86)   0.96401(85)   -0.74957(40)   1 11.53(63)
C8a C    2 -0.08494(89)   1.02523(88)   -0.79141(32)   1 11.53(63)
C9a C    2 -0.1468(43)    1.1435(16)    -0.79143(21)   1 11.53(63)
C10a C   2 -0.0560(42)    0.9684(23)    -0.83213(40)   1 11.53(63)
C11a C   2 -0.1808(43)    1.2052(15)    -0.83208(21)   1 11.53(63)
H8a H    2 -0.1626(71)    1.1831(27)    -0.76357(21)   1 11.53(63)
C12a C   2 -0.0888(42)    1.0301(28)    -0.87274(31)   1 11.53(63)
H9a H    2 -0.0108(69)    0.8885(33)    -0.83157(52)   1 11.53(63)
C13a C   2 -0.1513(11)    1.1482(16)    -0.87242(21)   1 11.53(63)
H10a H   2 -0.2207(70)    1.2869(23)    -0.83239(29)   1 11.53(63)
H11a H   2 -0.0669(70)    0.9934(41)    -0.90076(36)   1 11.53(63)
C14a C   2 0.03621(71)    0.9722(14)    -0.67727(43)   1 11.53(63)
C15a C   2 -0.0112(10)    0.8340(14)    -0.67639(58)   1 11.53(63)
C16a C   2 0.1086(10)     1.0424(19)    -0.63913(38)   1 11.53(63)
C17a C   2 0.0163(11)     0.7682(19)    -0.63614(68)   1 11.53(63)
C18a C   2 0.13538(95)    0.9743(24)    -0.59925(47)   1 11.53(63)
H12a H   2 0.1382(14)     1.1354(19)    -0.64113(29)   1 11.53(63)
C19a C   2 0.08969(85)    0.8381(24)    -0.59794(62)   1 11.53(63)
H13a H   2 -0.0140(16)    0.6751(19)    -0.63422(79)   1 11.53(63)
H14a H   2 0.1848(13)     1.0204(27)    -0.57290(44)   1 11.53(63)
H15a H   2 0.10866(94)    0.7916(27)    -0.57055(69)   1 11.53(63)
N3a N    2 -0.1888(25)    0.57752(93)   -0.71478(84)   1 11.53(63)
C20a C   2 -0.2555(30)    0.46827(89)   -0.71171(96)   1 11.53(63)
C21a C   2 -0.3420(37)    0.33037(84)   -0.7092(11)    1 11.53(63)
H16a H   2 -0.2445(41)    0.27988(98)   -0.7107(12)    1 11.53(63)
H17a H   2 -0.4104(36)    0.30966(88)   -0.6816(11)    1 11.53(63)
H18a H   2 -0.4305(39)    0.31082(80)   -0.7339(11)    1 11.53(63)
Bra Br   2 -0.1958(12)    1.2342(23)    -0.92823(24)   1 11.53(63)


_vrf_GEOM001_I7-I
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM002_I7-I
;
 _geom_bond_atom_site_label_2 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM003_I7-I
;
PROBLEM:_geom_bond_distance is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM006_I7-I
;
PROBLEM:_geom_angle_atom_site_label_2 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_GEOM007_I7-I
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Can be calculated from atomic coordinates.
;
_vrf_PLAT413_I7-I
;
PROBLEM: Short Inter XH3 .. XHn     H7       ..H7       .       1.85 Ang.    
RESPONSE: C-H bonds too long because from DFT optimised molecule treated 
as rigid body and leading to too close contacts.
;
_vrf_PLAT430_I7-I
;
PROBLEM: Short Inter D...A Contact  O3A      ..N3       .       2.39 Ang.  
RESPONSE: Low diffraction signal allows only rigid body refinement and
with the given DFT-optimised geometry, a better solution could not be found. 
;
_vrf_PLAT411_I7-I
;
PROBLEM: Short Inter H...H Contact  H1A      ..H13      .       1.93 Ang.
RESPONSE: C-H bonds too long because from DFT optimised molecule treated 
as rigid body and leading to too close contacts.
;
_vrf_PLAT342_I7-I
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0343 Ang.  
RESPONSE: Poor quality of the diffration pattern results in low 
precision in atomic coordinates and consequently, in bond distances. 
;




#END

