# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xmsa
_database_code_depnum_ccdc_archive 'CCDC 2254744'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_xmsa                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: A large unit-cell causing reflections effected by the beamstop.
;
# end Validation Reply Form

_audit_creation_date             2023-03-31
_audit_creation_method           
;

Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Br I N2 Pt'
_chemical_formula_sum            'C16 H12 Br I N2 Pt'
_chemical_formula_weight         634.18
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   20.7756(17)
_cell_length_b                   23.3714(19)
_cell_length_c                   10.0722(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4890.6(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.75
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.182
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    12.946
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23265
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4683
_reflns_number_total             4860
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.210
_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)+(0.0069P)²+34.6719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C10A)
3.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C4B(H4B), C3B(H3B), C7A(H7A), C7B(H7B), C3A(H3A), C8B(H8B),
 C5A(H5A), C11A(H11A), C10A(H10A), C5B(H5B), C6B(H6B), C2B(H2B), C12A(H12A),
 C1A(H1A), C8A(H8A), C2A(H2A), C9A(H9A), C6A(H6A), C4A(H4A), C10B(H10B),
 C9B(H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1B Pt 0.60969(2) 0.7500 0.58902(3) 0.01464(7) Uani 1 2 d S T P . .
Pt1A Pt 0.83073(2) 0.57346(2) 0.95111(2) 0.01765(6) Uani 1 1 d . . . . .
I1B I 0.32605(2) 0.7500 0.23577(5) 0.02077(11) Uani 1 2 d S T P . .
I1A I 0.52001(2) 0.56466(2) 1.18995(4) 0.02686(9) Uani 1 1 d . . . . .
Br1B Br 0.66695(4) 0.7500 0.36524(7) 0.02505(17) Uani 1 2 d S T P . .
Br1A Br 0.86554(3) 0.55311(3) 1.18860(5) 0.02507(13) Uani 1 1 d . . . . .
N2B N 0.5270(3) 0.7500 0.4842(6) 0.0182(13) Uani 1 2 d S T P . .
N1B N 0.6887(3) 0.7500 0.7060(6) 0.0162(13) Uani 1 2 d S T P . .
N1A N 0.9194(2) 0.5786(2) 0.8702(5) 0.0222(10) Uani 1 1 d . . . . .
N2A N 0.7396(2) 0.57080(19) 1.0194(4) 0.0191(9) Uani 1 1 d . . . . .
C15B C 0.5653(4) 0.7500 0.7640(7) 0.0176(15) Uani 1 2 d S T P . .
C13A C 0.9215(3) 0.5974(2) 0.7410(6) 0.0226(12) Uani 1 1 d . . . . .
C15A C 0.8057(3) 0.5933(2) 0.7657(6) 0.0238(12) Uani 1 1 d . . . . .
C14B C 0.6085(4) 0.7500 0.8736(7) 0.0242(17) Uani 1 2 d S T P . .
C16B C 0.4127(3) 0.7500 0.3415(7) 0.0150(14) Uani 1 2 d S T P . .
C14A C 0.8580(3) 0.6050(2) 0.6808(6) 0.0236(12) Uani 1 1 d . . . . .
C13B C 0.6768(4) 0.7500 0.8399(8) 0.0241(17) Uani 1 2 d S T P . .
C1B C 0.7496(4) 0.7500 0.6620(8) 0.0210(16) Uani 1 2 d S T P . .
H1B H 0.7569 0.7500 0.5709 0.025 Uiso 1 2 calc R U P . .
C4B C 0.7285(5) 0.7500 0.9271(8) 0.033(2) Uani 1 2 d S T P . .
H4B H 0.7207 0.7500 1.0180 0.040 Uiso 1 2 calc R U P . .
C3B C 0.7905(4) 0.7500 0.8827(9) 0.034(2) Uani 1 2 d S T P . .
H3B H 0.8246 0.7500 0.9426 0.040 Uiso 1 2 calc R U P . .
C7A C 0.7348(3) 0.6120(3) 0.5789(6) 0.0362(15) Uani 1 1 d . . . . .
H7A H 0.6934 0.6136 0.5438 0.043 Uiso 1 1 calc R U . . .
C7B C 0.4781(4) 0.7500 0.9229(9) 0.032(2) Uani 1 2 d S T P . .
H7B H 0.4340 0.7500 0.9395 0.038 Uiso 1 2 calc R U P . .
C16A C 0.6143(3) 0.5677(2) 1.1164(5) 0.0225(12) Uani 1 1 d . . . . .
C3A C 1.0379(3) 0.5947(3) 0.7465(7) 0.0329(15) Uani 1 1 d . . . . .
H3A H 1.0775 0.6008 0.7060 0.039 Uiso 1 1 calc R U . . .
C8B C 0.5001(4) 0.7500 0.7914(8) 0.0233(17) Uani 1 2 d S T P . .
H8B H 0.4707 0.7500 0.7219 0.028 Uiso 1 2 calc R U P . .
C5A C 0.8483(3) 0.6201(3) 0.5481(6) 0.0294(13) Uani 1 1 d . . . . .
H5A H 0.8833 0.6279 0.4935 0.035 Uiso 1 1 calc R U . . .
C11A C 0.6983(3) 0.5295(2) 0.9806(5) 0.0214(11) Uani 1 1 d . . . . .
H11A H 0.7125 0.5018 0.9212 0.026 Uiso 1 1 calc R U . . .
C10A C 0.6562(3) 0.6103(3) 1.1582(6) 0.0239(9) Uani 1 1 d . . . . .
H10A H 0.6429 0.6381 1.2183 0.029 Uiso 1 1 calc R U . . .
C5B C 0.5856(5) 0.7500 1.0047(9) 0.036(2) Uani 1 2 d S T P . .
H5B H 0.6142 0.7500 1.0758 0.044 Uiso 1 2 calc R U P . .
C6B C 0.5200(5) 0.7500 1.0266(9) 0.039(2) Uani 1 2 d S T P . .
H6B H 0.5043 0.7500 1.1131 0.047 Uiso 1 2 calc R U P . .
C2B C 0.8022(4) 0.7500 0.7469(9) 0.0269(18) Uani 1 2 d S T P . .
H2B H 0.8440 0.7500 0.7139 0.032 Uiso 1 2 calc R U P . .
C12A C 0.6355(3) 0.5271(3) 1.0260(6) 0.0239(9) Uani 1 1 d . . . . .
H12A H 0.6079 0.4985 0.9964 0.029 Uiso 1 1 calc R U . . .
C1A C 0.9745(3) 0.5658(3) 0.9330(6) 0.0251(12) Uani 1 1 d . . . . .
H1A H 0.9726 0.5512 1.0188 0.030 Uiso 1 1 calc R U . . .
C8A C 0.7435(3) 0.5981(3) 0.7129(6) 0.0322(14) Uani 1 1 d . . . . .
H8A H 0.7079 0.5921 0.7670 0.039 Uiso 1 1 calc R U . . .
C2A C 1.0342(3) 0.5736(3) 0.8742(7) 0.0316(14) Uani 1 1 d . . . . .
H2A H 1.0716 0.5646 0.9205 0.038 Uiso 1 1 calc R U . . .
C9A C 0.7189(3) 0.6102(3) 1.1074(6) 0.0260(12) Uani 1 1 d . . . . .
H9A H 0.7473 0.6384 1.1354 0.031 Uiso 1 1 calc R U . . .
C6A C 0.7867(4) 0.6232(3) 0.4989(6) 0.0357(15) Uani 1 1 d . . . . .
H6A H 0.7801 0.6330 0.4105 0.043 Uiso 1 1 calc R U . . .
C4A C 0.9811(3) 0.6065(3) 0.6802(6) 0.0318(14) Uani 1 1 d . . . . .
H4A H 0.9826 0.6208 0.5940 0.038 Uiso 1 1 calc R U . . .
C10B C 0.4424(4) 0.8001(3) 0.3751(9) 0.051(2) Uani 1 1 d . . . . .
H10B H 0.4247 0.8351 0.3505 0.061 Uiso 1 1 calc R U . . .
C9B C 0.4989(4) 0.7980(3) 0.4458(9) 0.051(2) Uani 1 1 d . . . . .
H9B H 0.5186 0.8324 0.4679 0.061 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
Pt1B Br1B 2.5487(8) . ?
Pt1B N2B 2.016(6) . ?
Pt1B N1B 2.020(6) . ?
Pt1B C15B 1.989(8) . ?
Pt1A Br1A 2.5438(6) . ?
Pt1A N1A 2.018(5) . ?
Pt1A N2A 2.016(4) . ?
Pt1A C15A 1.993(6) . ?
I1B C16B 2.091(7) . ?
I1A C16A 2.095(6) . ?
N2B C9B 1.322(7) . ?
N2B C9B 1.322(7) 7_575 ?
N1B C13B 1.370(10) . ?
N1B C1B 1.342(10) . ?
N1A C13A 1.374(7) . ?
N1A C1A 1.342(7) . ?
N2A C11A 1.349(7) . ?
N2A C9A 1.348(7) . ?
C15B C14B 1.423(11) . ?
C15B C8B 1.382(11) . ?
C13A C14A 1.464(9) . ?
C13A C4A 1.397(8) . ?
C15A C14A 1.409(8) . ?
C15A C8A 1.403(9) . ?
C14B C13B 1.460(12) . ?
C14B C5B 1.403(12) . ?
C16B C10B 1.366(8) . ?
C16B C10B 1.366(8) 7_575 ?
C14A C5A 1.396(8) . ?
C13B C4B 1.387(12) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.388(11) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.363(13) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.389(12) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.399(9) . ?
C7A C6A 1.371(10) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.402(12) . ?
C7B C6B 1.360(14) . ?
C16A C10A 1.387(8) . ?
C16A C12A 1.388(8) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.380(10) . ?
C3A C4A 1.384(10) . ?
C8B H8B 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.375(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.382(8) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.399(8) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.382(14) . ?
C6B H6B 0.9300 . ?
C2B H2B 0.9300 . ?
C12A H12A 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.387(8) . ?
C8A H8A 0.9300 . ?
C2A H2A 0.9300 . ?
C9A H9A 0.9300 . ?
C6A H6A 0.9300 . ?
C4A H4A 0.9300 . ?
C10B H10B 0.9300 . ?
C10B C9B 1.374(9) . ?
C9B H9B 0.9300 . ?

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
N2B Pt1B Br1B 86.23(18) . . ?
N2B Pt1B N1B 175.9(3) . . ?
N1B Pt1B Br1B 97.86(17) . . ?
C15B Pt1B Br1B 179.8(2) . . ?
C15B Pt1B N2B 94.0(3) . . ?
C15B Pt1B N1B 81.9(3) . . ?
N1A Pt1A Br1A 97.54(14) . . ?
N2A Pt1A Br1A 86.59(13) . . ?
N2A Pt1A N1A 175.78(19) . . ?
C15A Pt1A Br1A 177.06(17) . . ?
C15A Pt1A N1A 81.1(2) . . ?
C15A Pt1A N2A 94.7(2) . . ?
C9B N2B Pt1B 122.0(4) . . ?
C9B N2B Pt1B 122.0(4) 7_575 . ?
C9B N2B C9B 116.0(7) 7_575 . ?
C13B N1B Pt1B 115.4(5) . . ?
C1B N1B Pt1B 125.0(5) . . ?
C1B N1B C13B 119.6(6) . . ?
C13A N1A Pt1A 115.5(4) . . ?
C1A N1A Pt1A 125.2(4) . . ?
C1A N1A C13A 119.3(5) . . ?
C11A N2A Pt1A 121.4(4) . . ?
C9A N2A Pt1A 120.2(4) . . ?
C9A N2A C11A 118.4(5) . . ?
C14B C15B Pt1B 113.3(6) . . ?
C8B C15B Pt1B 129.1(6) . . ?
C8B C15B C14B 117.6(7) . . ?
N1A C13A C14A 113.7(5) . . ?
N1A C13A C4A 119.5(6) . . ?
C4A C13A C14A 126.7(5) . . ?
C14A C15A Pt1A 114.4(4) . . ?
C8A C15A Pt1A 127.9(4) . . ?
C8A C15A C14A 117.7(5) . . ?
C15B C14B C13B 115.6(7) . . ?
C5B C14B C15B 121.2(8) . . ?
C5B C14B C13B 123.2(7) . . ?
C10B C16B I1B 121.0(4) . . ?
C10B C16B I1B 121.0(4) 7_575 . ?
C10B C16B C10B 117.9(7) . 7_575 ?
C15A C14A C13A 114.8(5) . . ?
C5A C14A C13A 123.8(5) . . ?
C5A C14A C15A 121.3(6) . . ?
N1B C13B C14B 113.8(7) . . ?
N1B C13B C4B 119.0(8) . . ?
C4B C13B C14B 127.2(8) . . ?
N1B C1B H1B 118.7 . . ?
N1B C1B C2B 122.6(7) . . ?
C2B C1B H1B 118.7 . . ?
C13B C4B H4B 119.2 . . ?
C3B C4B C13B 121.6(8) . . ?
C3B C4B H4B 119.2 . . ?
C4B C3B H3B 120.4 . . ?
C4B C3B C2B 119.2(8) . . ?
C2B C3B H3B 120.4 . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C6A C7A C8A 120.6(6) . . ?
C8B C7B H7B 119.5 . . ?
C6B C7B H7B 119.5 . . ?
C6B C7B C8B 121.1(8) . . ?
C10A C16A I1A 120.3(4) . . ?
C10A C16A C12A 119.3(5) . . ?
C12A C16A I1A 120.4(4) . . ?
C2A C3A H3A 120.8 . . ?
C2A C3A C4A 118.4(6) . . ?
C4A C3A H3A 120.8 . . ?
C15B C8B C7B 120.6(8) . . ?
C15B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C14A C5A H5A 120.3 . . ?
C6A C5A C14A 119.4(6) . . ?
C6A C5A H5A 120.3 . . ?
N2A C11A H11A 118.9 . . ?
N2A C11A C12A 122.2(5) . . ?
C12A C11A H11A 118.9 . . ?
C16A C10A H10A 120.9 . . ?
C16A C10A C9A 118.2(5) . . ?
C9A C10A H10A 120.9 . . ?
C14B C5B H5B 120.5 . . ?
C6B C5B C14B 119.0(9) . . ?
C6B C5B H5B 120.5 . . ?
C7B C6B C5B 120.6(8) . . ?
C7B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C1B C2B C3B 118.0(8) . . ?
C1B C2B H2B 121.0 . . ?
C3B C2B H2B 121.0 . . ?
C16A C12A H12A 120.4 . . ?
C11A C12A C16A 119.3(5) . . ?
C11A C12A H12A 120.4 . . ?
N1A C1A H1A 118.9 . . ?
N1A C1A C2A 122.2(6) . . ?
C2A C1A H1A 118.9 . . ?
C15A C8A H8A 119.9 . . ?
C7A C8A C15A 120.2(6) . . ?
C7A C8A H8A 119.9 . . ?
C3A C2A C1A 119.6(6) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
N2A C9A C10A 122.6(5) . . ?
N2A C9A H9A 118.7 . . ?
C10A C9A H9A 118.7 . . ?
C7A C6A C5A 120.7(6) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C13A C4A H4A 119.6 . . ?
C3A C4A C13A 120.8(6) . . ?
C3A C4A H4A 119.6 . . ?
C16B C10B H10B 120.5 . . ?
C16B C10B C9B 119.0(6) . . ?
C9B C10B H10B 120.5 . . ?
N2B C9B C10B 124.0(6) . . ?
N2B C9B H9B 118.0 . . ?
C10B C9B H9B 118.0 . . ?

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
Pt1B N2B C9B C10B -179.5(7) . . . . ?
Pt1B N1B C13B C14B 0.000(2) . . . . ?
Pt1B N1B C13B C4B 180.000(1) . . . . ?
Pt1B N1B C1B C2B 180.000(1) . . . . ?
Pt1B C15B C14B C13B 0.000(2) . . . . ?
Pt1B C15B C14B C5B 180.000(2) . . . . ?
Pt1B C15B C8B C7B 180.000(2) . . . . ?
Pt1A N1A C13A C14A -5.7(6) . . . . ?
Pt1A N1A C13A C4A 175.0(4) . . . . ?
Pt1A N1A C1A C2A -176.0(4) . . . . ?
Pt1A N2A C11A C12A -179.8(4) . . . . ?
Pt1A N2A C9A C10A -179.9(4) . . . . ?
Pt1A C15A C14A C13A 3.4(6) . . . . ?
Pt1A C15A C14A C5A -179.4(4) . . . . ?
Pt1A C15A C8A C7A -179.3(5) . . . . ?
I1B C16B C10B C9B 179.3(7) . . . . ?
I1A C16A C10A C9A 179.3(4) . . . . ?
I1A C16A C12A C11A -179.0(4) . . . . ?
N1B C13B C4B C3B 0.000(2) . . . . ?
N1B C1B C2B C3B 0.000(2) . . . . ?
N1A C13A C14A C15A 1.5(7) . . . . ?
N1A C13A C14A C5A -175.6(5) . . . . ?
N1A C13A C4A C3A 2.7(9) . . . . ?
N1A C1A C2A C3A -0.5(9) . . . . ?
N2A C11A C12A C16A -1.1(8) . . . . ?
C15B C14B C13B N1B 0.000(2) . . . . ?
C15B C14B C13B C4B 180.000(2) . . . . ?
C15B C14B C5B C6B 0.000(3) . . . . ?
C13A N1A C1A C2A 3.3(9) . . . . ?
C13A C14A C5A C6A 176.5(6) . . . . ?
C15A C14A C5A C6A -0.4(9) . . . . ?
C14B C15B C8B C7B 0.000(2) . . . . ?
C14B C13B C4B C3B 180.000(2) . . . . ?
C14B C5B C6B C7B 0.000(3) . . . . ?
C16B C10B C9B N2B 0.0(15) . . . . ?
C14A C13A C4A C3A -176.5(6) . . . . ?
C14A C15A C8A C7A 2.5(9) . . . . ?
C14A C5A C6A C7A 0.3(10) . . . . ?
C13B N1B C1B C2B 0.000(2) . . . . ?
C13B C14B C5B C6B 180.000(2) . . . . ?
C13B C4B C3B C2B 0.000(2) . . . . ?
C1B N1B C13B C14B 180.000(1) . . . . ?
C1B N1B C13B C4B 0.000(2) . . . . ?
C4B C3B C2B C1B 0.000(2) . . . . ?
C16A C10A C9A N2A 0.5(9) . . . . ?
C8B C15B C14B C13B 180.000(2) . . . . ?
C8B C15B C14B C5B 0.000(2) . . . . ?
C8B C7B C6B C5B 0.000(3) . . . . ?
C11A N2A C9A C10A -0.9(8) . . . . ?
C10A C16A C12A C11A 0.6(8) . . . . ?
C5B C14B C13B N1B 180.000(2) . . . . ?
C5B C14B C13B C4B 0.000(2) . . . . ?
C6B C7B C8B C15B 0.000(2) . . . . ?
C12A C16A C10A C9A -0.3(8) . . . . ?
C1A N1A C13A C14A 175.0(5) . . . . ?
C1A N1A C13A C4A -4.3(8) . . . . ?
C8A C15A C14A C13A -178.1(5) . . . . ?
C8A C15A C14A C5A -1.0(9) . . . . ?
C8A C7A C6A C5A 1.2(10) . . . . ?
C2A C3A C4A C13A 0.0(9) . . . . ?
C9A N2A C11A C12A 1.2(8) . . . . ?
C6A C7A C8A C15A -2.6(10) . . . . ?
C4A C13A C14A C15A -179.3(6) . . . . ?
C4A C13A C14A C5A 3.6(9) . . . . ?
C4A C3A C2A C1A -1.1(9) . . . . ?
C10B C16B C10B C9B -2.9(16) 7_575 . . . ?
C9B N2B C9B C10B 2.8(17) 7_575 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10285-12257_pt9
_database_code_depnum_ccdc_archive 'CCDC 2254745'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cl I N2 Pt'
_chemical_formula_sum            'C16 H12 Cl I N2 Pt'
_chemical_formula_weight         589.72
_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 0.0033 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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 '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'
_space_group_name_Hall           '-P 2ybc'
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                   11.6368(5)
_cell_length_b                   15.3999(12)
_cell_length_c                   8.9903(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.531(5)
_cell_angle_gamma                90
_cell_volume                     1606.08(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9130
_cell_measurement_theta_min      3.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7429
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -60.00   1.0000    4.6600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00  -60.00   1.0000    4.6600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -75.00  -45.00   1.0000    4.6600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   99.00   1.0000    4.6600
omega____ theta____ kappa____ phi______ frames
    -       26.5248    0.0000    0.0000 145

#__ type_ start__ end____ width___ exp.time_
  5 omega  -41.00   -8.00   1.0000    4.6600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -38.0000  -90.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2818
_reflns_number_total             3146
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.042
_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)+(0.0181P)²+4.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11A) = Uanis(C11B) = Uanis(C9B) = Uanis(C9A)
Uanis(C12A) = Uanis(C12B) = Uanis(C10B) = Uanis(C10A)
3. Others
 Fixed Sof: C9A(0.5) H9A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5)
 C10A(0.5) H10A(0.5) C12B(0.5) H12B(0.5) C11B(0.5) H11B(0.5) C10B(0.5)
 H10B(0.5) C9B(0.5) H9B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C4(H4), C2(H2), C3(H3), C6(H6), C7(H7), C9A(H9A), C11A(H11A),
 C12A(H12A), C10A(H10A), C12B(H12B), C11B(H11B), C10B(H10B), C5(H5), C9B(H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1 Pt 0.77942(2) 0.54548(2) 0.35567(3) 0.02101(8) Uani 1 1 d . . . . .
I1 I 0.38088(3) 0.87205(3) 0.27870(4) 0.02553(11) Uani 1 1 d . . . . .
Cl1 Cl 0.80896(12) 0.60871(9) 0.11800(17) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.8994(4) 0.4528(3) 0.3431(5) 0.0192(10) Uani 1 1 d . . . . .
N2 N 0.6554(4) 0.6366(3) 0.3720(6) 0.0264(12) Uani 1 1 d . . . . .
C8 C 0.6999(5) 0.5187(4) 0.6688(7) 0.0289(15) Uani 1 1 d . . . . .
H8 H 0.6452 0.5640 0.6503 0.035 Uiso 1 1 calc R U . . .
C1 C 0.9599(5) 0.4385(4) 0.2255(7) 0.0239(14) Uani 1 1 d . . . . .
H1 H 0.9492 0.4765 0.1422 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4961(4) 0.7695(4) 0.3311(6) 0.0218(13) Uani 1 1 d . . . . .
C4 C 0.9906(5) 0.3298(4) 0.4629(7) 0.0267(14) Uani 1 1 d . . . . .
H4 H 1.0010 0.2924 0.5468 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0372(5) 0.3713(4) 0.2196(7) 0.0283(14) Uani 1 1 d . . . . .
H2 H 1.0800 0.3635 0.1350 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0509(5) 0.3153(4) 0.3400(7) 0.0273(14) Uani 1 1 d . . . . .
H3 H 1.1017 0.2671 0.3377 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7873(5) 0.4126(5) 0.8380(7) 0.0319(15) Uani 1 1 d . . . . .
H6 H 0.7938 0.3858 0.9335 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7100(5) 0.4795(4) 0.8082(7) 0.0318(15) Uani 1 1 d . . . . .
H7 H 0.6634 0.4989 0.8837 0.038 Uiso 1 1 calc R U . . .
C9A C 0.5436(9) 0.6195(8) 0.3667(14) 0.0238(18) Uani 0.5 1 d . . P A 1
H9A H 0.5197 0.5610 0.3772 0.029 Uiso 0.5 1 calc R U P A 1
C11A C 0.6895(15) 0.7238(11) 0.3869(18) 0.0238(18) Uani 0.5 1 d . . P A 1
H11A H 0.7687 0.7370 0.4096 0.029 Uiso 0.5 1 calc R U P A 1
C12A C 0.6149(13) 0.7873(14) 0.3702(18) 0.0240(19) Uani 0.5 1 d . . P A 1
H12A H 0.6400 0.8456 0.3844 0.029 Uiso 0.5 1 calc R U P A 1
C10A C 0.4592(9) 0.6841(8) 0.3462(14) 0.0240(19) Uani 0.5 1 d . . P A 1
H10A H 0.3795 0.6703 0.3428 0.029 Uiso 0.5 1 calc R U P A 1
C12B C 0.5917(12) 0.7784(14) 0.4075(18) 0.0240(19) Uani 0.5 1 d . . P A 2
H12B H 0.6103 0.8325 0.4543 0.029 Uiso 0.5 1 calc R U P A 2
C15 C 0.7674(4) 0.4936(4) 0.5554(7) 0.0239(13) Uani 1 1 d . . . . .
C11B C 0.6712(15) 0.7085(11) 0.4241(18) 0.0238(18) Uani 0.5 1 d . . P A 2
H11B H 0.7424 0.7190 0.4804 0.029 Uiso 0.5 1 calc R U P A 2
C14 C 0.8454(4) 0.4239(4) 0.5877(7) 0.0225(13) Uani 1 1 d . . . . .
C10B C 0.4779(9) 0.6922(8) 0.2447(14) 0.0240(19) Uani 0.5 1 d . . P A 2
H10B H 0.4119 0.6860 0.1761 0.029 Uiso 0.5 1 calc R U P A 2
C13 C 0.9139(4) 0.3997(4) 0.4649(6) 0.0230(13) Uani 1 1 d . . . . .
C5 C 0.8550(5) 0.3849(4) 0.7282(7) 0.0306(15) Uani 1 1 d . . . . .
H5 H 0.9085 0.3390 0.7482 0.037 Uiso 1 1 calc R U . . .
C9B C 0.5566(9) 0.6283(8) 0.2629(14) 0.0238(18) Uani 0.5 1 d . . P A 2
H9B H 0.5476 0.5771 0.2041 0.029 Uiso 0.5 1 calc R U 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
Pt1 Cl1 2.3974(16) . ?
Pt1 N1 2.006(4) . ?
Pt1 N2 2.027(5) . ?
Pt1 C15 1.980(6) . ?
I1 C16 2.101(5) . ?
N1 C1 1.335(8) . ?
N1 C13 1.366(7) . ?
N2 C9A 1.324(11) . ?
N2 C11A 1.403(17) . ?
N2 C11B 1.210(18) . ?
N2 C9B 1.457(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(9) . ?
C8 C15 1.390(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(8) . ?
C16 C12A 1.425(16) . ?
C16 C10A 1.393(13) . ?
C16 C12B 1.267(17) . ?
C16 C10B 1.429(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(8) . ?
C4 C13 1.399(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(9) . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.381(9) . ?
C6 C5 1.378(9) . ?
C7 H7 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.401(16) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.31(3) . ?
C12A H12A 0.9500 . ?
C10A H10A 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C11B 1.42(3) . ?
C15 C14 1.421(8) . ?
C11B H11B 0.9500 . ?
C14 C13 1.460(8) . ?
C14 C5 1.394(9) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.345(16) . ?
C5 H5 0.9500 . ?
C9B H9B 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
N1 Pt1 Cl1 95.14(15) . . ?
N1 Pt1 N2 178.2(2) . . ?
N2 Pt1 Cl1 86.35(15) . . ?
C15 Pt1 Cl1 175.79(15) . . ?
C15 Pt1 N1 82.1(2) . . ?
C15 Pt1 N2 96.4(2) . . ?
C1 N1 Pt1 125.1(4) . . ?
C1 N1 C13 119.8(5) . . ?
C13 N1 Pt1 115.1(4) . . ?
C9A N2 Pt1 124.2(6) . . ?
C9A N2 C11A 117.7(9) . . ?
C11A N2 Pt1 118.1(8) . . ?
C11B N2 Pt1 125.0(9) . . ?
C11B N2 C9B 115.4(10) . . ?
C9B N2 Pt1 114.8(6) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C15 122.0(6) . . ?
C15 C8 H8 119.0 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(6) . . ?
C2 C1 H1 118.6 . . ?
C12A C16 I1 120.1(9) . . ?
C10A C16 I1 122.3(5) . . ?
C10A C16 C12A 117.2(10) . . ?
C12B C16 I1 123.9(10) . . ?
C12B C16 C10B 118.1(11) . . ?
C10B C16 I1 116.1(5) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C13 120.2(6) . . ?
C13 C4 H4 119.9 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.7 . . ?
N2 C9A H9A 118.7 . . ?
N2 C9A C10A 122.6(10) . . ?
C10A C9A H9A 118.7 . . ?
N2 C11A H11A 119.2 . . ?
C12A C11A N2 121.5(14) . . ?
C12A C11A H11A 119.2 . . ?
C16 C12A H12A 119.8 . . ?
C11A C12A C16 120.5(16) . . ?
C11A C12A H12A 119.8 . . ?
C16 C10A C9A 117.8(9) . . ?
C16 C10A H10A 121.1 . . ?
C9A C10A H10A 121.1 . . ?
C16 C12B H12B 119.6 . . ?
C16 C12B C11B 120.8(16) . . ?
C11B C12B H12B 119.6 . . ?
C8 C15 Pt1 129.6(4) . . ?
C8 C15 C14 116.6(6) . . ?
C14 C15 Pt1 113.6(4) . . ?
N2 C11B C12B 125.1(15) . . ?
N2 C11B H11B 117.5 . . ?
C12B C11B H11B 117.5 . . ?
C15 C14 C13 114.6(5) . . ?
C5 C14 C15 121.0(6) . . ?
C5 C14 C13 124.4(5) . . ?
C16 C10B H10B 120.9 . . ?
C9B C10B C16 118.2(9) . . ?
C9B C10B H10B 120.9 . . ?
N1 C13 C4 119.3(6) . . ?
N1 C13 C14 114.4(5) . . ?
C4 C13 C14 126.3(6) . . ?
C6 C5 C14 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C14 C5 H5 119.8 . . ?
N2 C9B H9B 119.6 . . ?
C10B C9B N2 120.7(10) . . ?
C10B C9B H9B 119.6 . . ?

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
Pt1 N1 C1 C2 -176.7(4) . . . . ?
Pt1 N1 C13 C4 176.1(4) . . . . ?
Pt1 N1 C13 C14 -4.3(5) . . . . ?
Pt1 N2 C9A C10A -166.0(9) . . . . ?
Pt1 N2 C11A C12A 167.1(12) . . . . ?
Pt1 N2 C11B C12B 165.8(11) . . . . ?
Pt1 N2 C9B C10B -168.7(10) . . . . ?
Pt1 C15 C14 C13 -3.9(6) . . . . ?
Pt1 C15 C14 C5 174.6(4) . . . . ?
I1 C16 C12A C11A -172.4(12) . . . . ?
I1 C16 C10A C9A 173.8(8) . . . . ?
I1 C16 C12B C11B -172.6(10) . . . . ?
I1 C16 C10B C9B 173.0(9) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
N2 C9A C10A C16 0.0(18) . . . . ?
N2 C11A C12A C16 -2(2) . . . . ?
C8 C15 C14 C13 179.7(5) . . . . ?
C8 C15 C14 C5 -1.8(8) . . . . ?
C1 N1 C13 C4 -1.4(7) . . . . ?
C1 N1 C13 C14 178.2(4) . . . . ?
C1 C2 C3 C4 -2.2(8) . . . . ?
C16 C12B C11B N2 -2(2) . . . . ?
C16 C10B C9B N2 2.2(18) . . . . ?
C3 C4 C13 N1 0.4(8) . . . . ?
C3 C4 C13 C14 -179.1(5) . . . . ?
C7 C8 C15 Pt1 -173.9(4) . . . . ?
C7 C8 C15 C14 1.8(8) . . . . ?
C7 C6 C5 C14 -0.2(9) . . . . ?
C9A N2 C11A C12A -12(2) . . . . ?
C11A N2 C9A C10A 12.7(17) . . . . ?
C12A C16 C10A C9A -13.6(16) . . . . ?
C10A C16 C12A C11A 14.9(19) . . . . ?
C12B C16 C10B C9B 8.1(17) . . . . ?
C15 C8 C7 C6 -1.1(9) . . . . ?
C15 C14 C13 N1 5.4(7) . . . . ?
C15 C14 C13 C4 -175.1(5) . . . . ?
C15 C14 C5 C6 1.1(8) . . . . ?
C11B N2 C9B C10B -11.9(17) . . . . ?
C10B C16 C12B C11B -9.0(18) . . . . ?
C13 N1 C1 C2 0.6(8) . . . . ?
C13 C4 C3 C2 1.4(8) . . . . ?
C13 C14 C5 C6 179.4(5) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C5 C14 C13 N1 -173.1(5) . . . . ?
C5 C14 C13 C4 6.5(9) . . . . ?
C9B N2 C11B C12B 11.8(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ver0-21696_cwo-pt2br
_database_code_depnum_ccdc_archive 'CCDC 2254746'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Br I N2 O Pt'
_chemical_formula_sum            'C18 H12 Br I N2 O Pt'
_chemical_formula_weight         674.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H12 Br I N2 O Pt'
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'
Br Br -0.2901 2.4595 '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'
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'
Pt Pt -1.7033 8.3905 '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                   7.34450(10)
_cell_length_b                   11.2531(2)
_cell_length_c                   21.0064(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.666(2)
_cell_angle_gamma                90
_cell_volume                     1716.32(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9160
_cell_measurement_theta_min      3.1060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.829
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -31.00   1.00  120.00    --  -23.46 -38.00 -60.00   60
  2  ω    -22.00  35.00   1.00  120.00    --   24.40 -57.00   0.00   57
  3  ω     17.00  92.00   1.00  120.00    --   24.40  57.00-150.00   75
  4  ω     31.00  62.00   1.00  120.00    --   24.40 -99.00 120.00   31
  5  ω    -29.00  -4.00   1.00  120.00    --   24.40 125.00-151.34   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042038000
_diffrn_orient_matrix_UB_12      -0.0396899000
_diffrn_orient_matrix_UB_13      -0.0264149000
_diffrn_orient_matrix_UB_21      0.0034589000
_diffrn_orient_matrix_UB_22      0.0488850000
_diffrn_orient_matrix_UB_23      -0.0211176000
_diffrn_orient_matrix_UB_31      0.0975032000
_diffrn_orient_matrix_UB_32      -0.0034075000
_diffrn_orient_matrix_UB_33      0.0047674000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3014
_reflns_number_total             3354
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.064
_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)+(0.0179P)²+1.0525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C9(H9), C8(H8), C10(H10), C4(H4), C11(H11), C12(H12),
 C7(H7), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1 Pt 0.33027(2) 0.50416(2) 0.65103(2) 0.00993(5) Uani 1 1 d . . . . .
I1 I 0.54250(4) 0.68280(3) 0.96705(2) 0.01538(7) Uani 1 1 d . . . . .
Br1 Br 0.18690(6) 0.70191(4) 0.61920(2) 0.01934(11) Uani 1 1 d . . . . .
O1 O 0.4881(4) 0.2877(2) 0.72497(14) 0.0128(6) Uani 1 1 d . . . . .
N2 N 0.3709(4) 0.5584(3) 0.74448(16) 0.0107(7) Uani 1 1 d . . . . .
N1 N 0.3182(4) 0.4386(3) 0.55962(16) 0.0120(7) Uani 1 1 d . . . . .
C1 C 0.2462(6) 0.4967(4) 0.5053(2) 0.0174(10) Uani 1 1 d . . . . .
H1 H 0.1884 0.5714 0.5088 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4356(5) 0.3470(4) 0.66767(19) 0.0104(8) Uani 1 1 d . . . . .
C2 C 0.2542(6) 0.4508(4) 0.4453(2) 0.0187(10) Uani 1 1 d . . . . .
H2 H 0.1993 0.4926 0.4080 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3989(5) 0.3302(4) 0.5543(2) 0.0127(9) Uani 1 1 d . . . . .
C3 C 0.3422(6) 0.3440(4) 0.4392(2) 0.0191(10) Uani 1 1 d . . . . .
H3 H 0.3527 0.3130 0.3978 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3361(6) 0.4874(4) 0.7925(2) 0.0143(9) Uani 1 1 d . . . . .
H9 H 0.2808 0.4121 0.7822 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6050(5) 0.0873(4) 0.7522(2) 0.0172(10) Uani 1 1 d . . . . .
H8 H 0.6115 0.0990 0.7973 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3783(6) 0.5205(4) 0.8569(2) 0.0140(9) Uani 1 1 d . . . . .
H10 H 0.3502 0.4693 0.8900 0.017 Uiso 1 1 calc R U . . .
C4 C 0.4146(6) 0.2831(4) 0.4942(2) 0.0150(9) Uani 1 1 d . . . . .
H4 H 0.4750 0.2092 0.4910 0.018 Uiso 1 1 calc R U . . .
C16 C 0.5436(5) 0.1753(4) 0.7085(2) 0.0140(9) Uani 1 1 d . . . . .
C11 C 0.4490(5) 0.6655(4) 0.7595(2) 0.0134(9) Uani 1 1 d . . . . .
H11 H 0.4730 0.7163 0.7256 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4592(5) 0.2771(4) 0.6167(2) 0.0134(9) Uani 1 1 d . . . . .
C12 C 0.4948(5) 0.7038(4) 0.8218(2) 0.0137(9) Uani 1 1 d . . . . .
H12 H 0.5483 0.7800 0.8308 0.016 Uiso 1 1 calc R U . . .
C15 C 0.5304(5) 0.1635(4) 0.6418(2) 0.0149(9) Uani 1 1 d . . . . .
C18 C 0.4616(5) 0.6290(4) 0.8718(2) 0.0139(9) Uani 1 1 d . . . . .
C7 C 0.6568(6) -0.0188(4) 0.7268(3) 0.0219(11) Uani 1 1 d . . . . .
H7 H 0.7027 -0.0815 0.7551 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5788(6) 0.0542(4) 0.6170(2) 0.0207(10) Uani 1 1 d . . . . .
H5 H 0.5684 0.0418 0.5718 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6423(6) -0.0352(4) 0.6600(3) 0.0235(11) Uani 1 1 d . . . . .
H6 H 0.6768 -0.1094 0.6438 0.028 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
Pt1 Br1 2.5091(5) . ?
Pt1 N2 2.034(3) . ?
Pt1 N1 2.046(3) . ?
Pt1 C17 1.941(4) . ?
I1 C18 2.088(4) . ?
O1 C17 1.380(5) . ?
O1 C16 1.389(5) . ?
N2 C9 1.341(6) . ?
N2 C11 1.352(5) . ?
N1 C1 1.351(5) . ?
N1 C13 1.368(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(6) . ?
C17 C14 1.361(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(6) . ?
C13 C4 1.391(6) . ?
C13 C14 1.447(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C8 H8 0.9500 . ?
C8 C16 1.379(6) . ?
C8 C7 1.384(6) . ?
C10 H10 0.9500 . ?
C10 C18 1.381(6) . ?
C4 H4 0.9500 . ?
C16 C15 1.397(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(6) . ?
C14 C15 1.450(6) . ?
C12 H12 0.9500 . ?
C12 C18 1.397(6) . ?
C15 C5 1.403(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.405(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(7) . ?
C6 H6 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
N2 Pt1 Br1 89.18(10) . . ?
N2 Pt1 N1 173.16(13) . . ?
N1 Pt1 Br1 96.46(10) . . ?
C17 Pt1 Br1 174.89(12) . . ?
C17 Pt1 N2 95.92(15) . . ?
C17 Pt1 N1 78.47(15) . . ?
C17 O1 C16 106.1(3) . . ?
C9 N2 Pt1 122.0(3) . . ?
C9 N2 C11 118.5(4) . . ?
C11 N2 Pt1 119.3(3) . . ?
C1 N1 Pt1 125.0(3) . . ?
C1 N1 C13 118.8(4) . . ?
C13 N1 Pt1 116.1(3) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(4) . . ?
C2 C1 H1 119.1 . . ?
O1 C17 Pt1 130.5(3) . . ?
C14 C17 Pt1 118.7(3) . . ?
C14 C17 O1 110.8(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
N1 C13 C4 120.6(4) . . ?
N1 C13 C14 111.9(4) . . ?
C4 C13 C14 127.5(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
N2 C9 H9 119.0 . . ?
N2 C9 C10 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C16 C8 H8 121.8 . . ?
C16 C8 C7 116.4(4) . . ?
C7 C8 H8 121.8 . . ?
C9 C10 H10 120.5 . . ?
C18 C10 C9 118.9(4) . . ?
C18 C10 H10 120.5 . . ?
C13 C4 H4 120.1 . . ?
C3 C4 C13 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
O1 C16 C15 111.0(3) . . ?
C8 C16 O1 124.6(4) . . ?
C8 C16 C15 124.5(4) . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C17 C14 C13 114.5(4) . . ?
C17 C14 C15 107.8(4) . . ?
C13 C14 C15 137.5(4) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C18 118.9(4) . . ?
C18 C12 H12 120.5 . . ?
C16 C15 C14 104.4(4) . . ?
C16 C15 C5 118.2(4) . . ?
C5 C15 C14 137.4(4) . . ?
C10 C18 I1 121.8(3) . . ?
C10 C18 C12 118.9(4) . . ?
C12 C18 I1 119.3(3) . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C15 C5 H5 120.9 . . ?
C6 C5 C15 118.3(5) . . ?
C6 C5 H5 120.9 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?

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
Pt1 N2 C9 C10 174.5(3) . . . . ?
Pt1 N2 C11 C12 -174.4(3) . . . . ?
Pt1 N1 C1 C2 175.3(3) . . . . ?
Pt1 N1 C13 C4 -173.6(3) . . . . ?
Pt1 N1 C13 C14 6.7(4) . . . . ?
Pt1 C17 C14 C13 -0.7(5) . . . . ?
Pt1 C17 C14 C15 -177.1(3) . . . . ?
O1 C17 C14 C13 177.1(3) . . . . ?
O1 C17 C14 C15 0.6(5) . . . . ?
O1 C16 C15 C14 -0.8(4) . . . . ?
O1 C16 C15 C5 -179.1(3) . . . . ?
N2 C9 C10 C18 -1.2(6) . . . . ?
N2 C11 C12 C18 0.7(6) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
N1 C13 C4 C3 -2.4(6) . . . . ?
N1 C13 C14 C17 -4.0(5) . . . . ?
N1 C13 C14 C15 171.0(4) . . . . ?
C1 N1 C13 C4 3.1(6) . . . . ?
C1 N1 C13 C14 -176.7(4) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C17 O1 C16 C8 -179.3(4) . . . . ?
C17 O1 C16 C15 1.2(4) . . . . ?
C17 C14 C15 C16 0.1(4) . . . . ?
C17 C14 C15 C5 177.9(5) . . . . ?
C2 C3 C4 C13 -0.4(6) . . . . ?
C13 N1 C1 C2 -0.9(6) . . . . ?
C13 C14 C15 C16 -175.1(5) . . . . ?
C13 C14 C15 C5 2.6(9) . . . . ?
C9 N2 C11 C12 0.5(6) . . . . ?
C9 C10 C18 I1 -176.8(3) . . . . ?
C9 C10 C18 C12 2.3(6) . . . . ?
C8 C16 C15 C14 179.7(4) . . . . ?
C8 C16 C15 C5 1.5(6) . . . . ?
C8 C7 C6 C5 1.0(7) . . . . ?
C4 C13 C14 C17 176.3(4) . . . . ?
C4 C13 C14 C15 -8.7(8) . . . . ?
C16 O1 C17 Pt1 176.3(3) . . . . ?
C16 O1 C17 C14 -1.1(4) . . . . ?
C16 C8 C7 C6 -1.4(6) . . . . ?
C16 C15 C5 C6 -1.8(6) . . . . ?
C11 N2 C9 C10 -0.2(6) . . . . ?
C11 C12 C18 I1 177.0(3) . . . . ?
C11 C12 C18 C10 -2.1(6) . . . . ?
C14 C13 C4 C3 177.3(4) . . . . ?
C14 C15 C5 C6 -179.3(5) . . . . ?
C15 C5 C6 C7 0.6(7) . . . . ?
C7 C8 C16 O1 -179.2(4) . . . . ?
C7 C8 C16 C15 0.2(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0ver0-10285-13404_pt31
_database_code_depnum_ccdc_archive 'CCDC 2254747'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 I2 N2 O2 Pt'
_chemical_formula_sum            'C22 H16 I2 N2 O2 Pt'
_chemical_formula_weight         789.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 I2 N2 O2 Pt'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 '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'
_space_group_name_Hall           '-P 2ybc'
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                   13.6171(4)
_cell_length_b                   12.2009(3)
_cell_length_c                   13.7764(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.076(3)
_cell_angle_gamma                90
_cell_volume                     2199.30(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7670
_cell_measurement_theta_min      2.9860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0281
_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       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14802
_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         25.997
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00  -11.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   19.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00   46.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311    0.0000   30.0000 140

#__ type_ start__ end____ width___ exp.time_
  3 omega   50.00   78.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   62.00   97.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -74.00  -48.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -96.00   18.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000  -60.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0307684000
_diffrn_orient_matrix_UB_12      -0.0309901000
_diffrn_orient_matrix_UB_13      -0.0407167000
_diffrn_orient_matrix_UB_21      0.0427633000
_diffrn_orient_matrix_UB_22      -0.0077679000
_diffrn_orient_matrix_UB_23      -0.0191681000
_diffrn_orient_matrix_UB_31      0.0128072000
_diffrn_orient_matrix_UB_32      -0.0485939000
_diffrn_orient_matrix_UB_33      0.0290431000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3971
_reflns_number_total             4320
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.063
_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)+(0.0208P)²+0.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0467
_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 Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C5(H5), C9(H9), C2(H2), C1(H1), C8(H8), C4(H4), C3(H3),
 C10(H10), C21(H21), C7(H7), C20(H20)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1 Pt 0.76846(2) 0.58246(2) 0.13043(2) 0.01358(5) Uani 1 1 d . . . . .
I1 I 0.76551(2) 0.40413(2) 0.01110(2) 0.01794(7) Uani 1 1 d . . . . .
I2 I 0.42512(2) 0.83256(2) -0.27136(2) 0.02443(7) Uani 1 1 d . . . . .
N2 N 0.6644(2) 0.6478(2) 0.0101(2) 0.0156(7) Uani 1 1 d . . . . .
C19 C 0.7911(3) 0.7270(3) 0.1998(3) 0.0161(8) Uani 1 1 d . . . . .
O2 O 1.2313(2) 0.58021(19) 0.4698(2) 0.0254(7) Uani 1 1 d . . . . .
N1 N 0.8803(2) 0.5397(2) 0.2582(2) 0.0145(6) Uani 1 1 d . . . . .
O1 O 1.1926(2) 0.4327(2) 0.54873(19) 0.0227(6) Uani 1 1 d . . . . .
C22 C 0.5275(3) 0.7538(3) -0.1490(3) 0.0173(8) Uani 1 1 d . . . . .
C11 C 0.6310(3) 0.7617(3) -0.1366(3) 0.0181(8) Uani 1 1 d . . . . .
H11 H 0.6567 0.8044 -0.1819 0.022 Uiso 1 1 calc R U . . .
C15 C 1.0659(3) 0.5114(3) 0.4072(2) 0.0157(8) Uani 1 1 d . . . . .
C6 C 0.9189(3) 0.8295(3) 0.3278(3) 0.0175(8) Uani 1 1 d . . . . .
H6 H 0.9824 0.8309 0.3786 0.021 Uiso 1 1 calc R U . . .
C5 C 1.0306(3) 0.6136(3) 0.3755(3) 0.0160(8) Uani 1 1 d . . . . .
H5 H 1.0704 0.6764 0.4017 0.019 Uiso 1 1 calc R U . . .
C13 C 0.9086(3) 0.4354(3) 0.2975(3) 0.0150(8) Uani 1 1 d . . . . .
C9 C 0.7347(3) 0.8244(3) 0.1759(3) 0.0196(8) Uani 1 1 d . . . . .
H9 H 0.6726 0.8246 0.1232 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9342(3) 0.6258(3) 0.3033(3) 0.0148(8) Uani 1 1 d . . . . .
C2 C 0.8646(3) 0.2444(3) 0.3070(3) 0.0181(8) Uani 1 1 d . . . . .
H2 H 0.8178 0.1856 0.2862 0.022 Uiso 1 1 calc R U . . .
C14 C 1.0015(3) 0.4190(3) 0.3738(3) 0.0153(8) Uani 1 1 d . . . . .
C1 C 0.8399(3) 0.3474(3) 0.2670(3) 0.0172(8) Uani 1 1 d . . . . .
H1 H 0.7760 0.3592 0.2184 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7688(4) 0.9204(3) 0.2286(3) 0.0254(10) Uani 1 1 d . . . . .
H8 H 0.7285 0.9849 0.2127 0.031 Uiso 1 1 calc R U . . .
C16 C 1.1682(3) 0.5008(3) 0.4831(3) 0.0179(8) Uani 1 1 d . . . . .
C4 C 1.0246(3) 0.3101(3) 0.4116(3) 0.0184(8) Uani 1 1 d . . . . .
H4 H 1.0875 0.2965 0.4610 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8834(3) 0.7324(3) 0.2764(3) 0.0152(8) Uani 1 1 d . . . . .
C3 C 0.9591(3) 0.2261(3) 0.3787(3) 0.0195(8) Uani 1 1 d . . . . .
H3 H 0.9770 0.1543 0.4041 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6969(3) 0.7067(3) -0.0577(3) 0.0191(8) Uani 1 1 d . . . . .
H10 H 0.7682 0.7105 -0.0507 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4925(3) 0.6913(3) -0.0802(3) 0.0232(9) Uani 1 1 d . . . . .
H21 H 0.4214 0.6840 -0.0871 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8603(4) 0.9239(3) 0.3040(3) 0.0227(9) Uani 1 1 d . . . . .
H7 H 0.8829 0.9903 0.3390 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5638(3) 0.6404(3) -0.0018(3) 0.0224(9) Uani 1 1 d . . . . .
H20 H 0.5403 0.5985 0.0454 0.027 Uiso 1 1 calc R U . . .
C12 C 1.3323(4) 0.5798(3) 0.5415(4) 0.0376(12) Uani 1 1 d . . . . .
H12A H 1.3714 0.6430 0.5287 0.056 Uiso 1 1 calc R U . . .
H12B H 1.3680 0.5120 0.5337 0.056 Uiso 1 1 calc R U . . .
H12C H 1.3255 0.5841 0.6104 0.056 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
Pt1 I1 2.7205(3) . ?
Pt1 N2 2.022(3) . ?
Pt1 C19 1.988(3) . ?
Pt1 N1 2.051(3) . ?
I2 C22 2.099(4) . ?
N2 C10 1.347(5) . ?
N2 C20 1.336(5) . ?
C19 C9 1.404(5) . ?
C19 C18 1.402(5) . ?
O2 C16 1.341(4) . ?
O2 C12 1.454(5) . ?
N1 C13 1.394(4) . ?
N1 C17 1.332(5) . ?
O1 C16 1.205(4) . ?
C22 C11 1.376(5) . ?
C22 C21 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(5) . ?
C15 C5 1.364(5) . ?
C15 C14 1.424(5) . ?
C15 C16 1.498(5) . ?
C6 H6 0.9500 . ?
C6 C18 1.396(5) . ?
C6 C7 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C17 1.418(5) . ?
C13 C14 1.417(5) . ?
C13 C1 1.410(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(5) . ?
C17 C18 1.472(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.376(5) . ?
C2 C3 1.405(5) . ?
C14 C4 1.429(5) . ?
C1 H1 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.352(5) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N2 Pt1 I1 86.00(8) . . ?
N2 Pt1 N1 171.53(11) . . ?
C19 Pt1 I1 166.88(10) . . ?
C19 Pt1 N2 91.41(13) . . ?
C19 Pt1 N1 80.42(13) . . ?
N1 Pt1 I1 101.45(8) . . ?
C10 N2 Pt1 119.2(3) . . ?
C20 N2 Pt1 122.4(2) . . ?
C20 N2 C10 118.2(3) . . ?
C9 C19 Pt1 129.5(3) . . ?
C18 C19 Pt1 113.1(3) . . ?
C18 C19 C9 117.0(3) . . ?
C16 O2 C12 115.2(3) . . ?
C13 N1 Pt1 128.7(2) . . ?
C17 N1 Pt1 112.5(2) . . ?
C17 N1 C13 118.7(3) . . ?
C11 C22 I2 119.8(3) . . ?
C11 C22 C21 118.9(3) . . ?
C21 C22 I2 121.2(3) . . ?
C22 C11 H11 120.5 . . ?
C22 C11 C10 119.0(3) . . ?
C10 C11 H11 120.5 . . ?
C5 C15 C14 119.3(3) . . ?
C5 C15 C16 118.6(3) . . ?
C14 C15 C16 121.9(3) . . ?
C18 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C18 119.3(4) . . ?
C15 C5 H5 120.1 . . ?
C15 C5 C17 119.7(3) . . ?
C17 C5 H5 120.1 . . ?
N1 C13 C14 120.7(3) . . ?
N1 C13 C1 119.4(3) . . ?
C1 C13 C14 119.7(3) . . ?
C19 C9 H9 119.7 . . ?
C8 C9 C19 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
N1 C17 C5 121.9(3) . . ?
N1 C17 C18 114.8(3) . . ?
C5 C17 C18 123.2(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C15 C14 C4 124.3(3) . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 C4 117.6(3) . . ?
C13 C1 H1 119.8 . . ?
C2 C1 C13 120.5(4) . . ?
C2 C1 H1 119.8 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.4 . . ?
O2 C16 C15 110.5(3) . . ?
O1 C16 O2 123.2(3) . . ?
O1 C16 C15 126.4(4) . . ?
C14 C4 H4 119.2 . . ?
C3 C4 C14 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C19 C18 C17 114.1(3) . . ?
C6 C18 C19 122.3(3) . . ?
C6 C18 C17 123.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
N2 C10 C11 122.7(4) . . ?
N2 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C22 C21 H21 120.8 . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 H21 120.8 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
N2 C20 C21 122.7(4) . . ?
N2 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Pt1 N2 C10 C11 -174.2(3) . . . . ?
Pt1 N2 C20 C21 175.4(3) . . . . ?
Pt1 C19 C9 C8 -173.8(3) . . . . ?
Pt1 C19 C18 C6 173.6(3) . . . . ?
Pt1 C19 C18 C17 -11.4(4) . . . . ?
Pt1 N1 C13 C14 166.1(3) . . . . ?
Pt1 N1 C13 C1 -19.3(5) . . . . ?
Pt1 N1 C17 C5 -162.8(3) . . . . ?
Pt1 N1 C17 C18 20.3(4) . . . . ?
I2 C22 C11 C10 -178.0(3) . . . . ?
I2 C22 C21 C20 179.2(3) . . . . ?
C19 C9 C8 C7 1.9(6) . . . . ?
N1 C13 C14 C15 -1.5(5) . . . . ?
N1 C13 C14 C4 179.0(3) . . . . ?
N1 C13 C1 C2 -177.9(3) . . . . ?
N1 C17 C18 C19 -6.3(4) . . . . ?
N1 C17 C18 C6 168.6(3) . . . . ?
C22 C11 C10 N2 -2.0(5) . . . . ?
C22 C21 C20 N2 -0.6(6) . . . . ?
C11 C22 C21 C20 0.4(5) . . . . ?
C15 C5 C17 N1 -6.1(5) . . . . ?
C15 C5 C17 C18 170.5(3) . . . . ?
C15 C14 C4 C3 178.3(4) . . . . ?
C5 C15 C14 C13 8.8(5) . . . . ?
C5 C15 C14 C4 -171.6(3) . . . . ?
C5 C15 C16 O2 -33.0(4) . . . . ?
C5 C15 C16 O1 146.0(4) . . . . ?
C5 C17 C18 C19 176.9(3) . . . . ?
C5 C17 C18 C6 -8.2(5) . . . . ?
C13 N1 C17 C5 13.5(5) . . . . ?
C13 N1 C17 C18 -163.4(3) . . . . ?
C13 C14 C4 C3 -2.1(5) . . . . ?
C9 C19 C18 C6 0.2(5) . . . . ?
C9 C19 C18 C17 175.2(3) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C17 N1 C13 C14 -9.6(5) . . . . ?
C17 N1 C13 C1 165.0(3) . . . . ?
C14 C15 C5 C17 -5.4(5) . . . . ?
C14 C15 C16 O2 152.2(3) . . . . ?
C14 C15 C16 O1 -28.8(6) . . . . ?
C14 C13 C1 C2 -3.2(5) . . . . ?
C14 C4 C3 C2 -1.3(6) . . . . ?
C1 C13 C14 C15 -176.1(3) . . . . ?
C1 C13 C14 C4 4.3(5) . . . . ?
C1 C2 C3 C4 2.5(6) . . . . ?
C16 C15 C5 C17 179.7(3) . . . . ?
C16 C15 C14 C13 -176.4(3) . . . . ?
C16 C15 C14 C4 3.1(6) . . . . ?
C18 C19 C9 C8 -1.7(5) . . . . ?
C18 C6 C7 C8 -1.0(6) . . . . ?
C3 C2 C1 C13 -0.2(5) . . . . ?
C10 N2 C20 C21 -0.5(5) . . . . ?
C21 C22 C11 C10 0.8(5) . . . . ?
C7 C6 C18 C19 1.2(5) . . . . ?
C7 C6 C18 C17 -173.3(3) . . . . ?
C20 N2 C10 C11 1.8(5) . . . . ?
C12 O2 C16 O1 -0.8(5) . . . . ?
C12 O2 C16 C15 178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xnfa
_database_code_depnum_ccdc_archive 'CCDC 2254752'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Cl I N2 O2 Pt'
_chemical_formula_sum            'C22 H16 Cl I N2 O2 Pt'
_chemical_formula_weight         697.81
_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 0.0033 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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 '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'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2830(6)
_cell_length_b                   12.6518(8)
_cell_length_c                   21.0436(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                99.172(3)
_cell_volume                     2439.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      37.76
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.190
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    7.144
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.783
_exptl_crystal_size_mid          0.557
_exptl_crystal_size_min          0.348
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.432
_diffrn_reflns_Laue_measured_fraction_max 0.462
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16511
_diffrn_reflns_point_group_measured_fraction_full 0.432
_diffrn_reflns_point_group_measured_fraction_max 0.462
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.424
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.432
_diffrn_measured_fraction_theta_max 0.462
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4327
_reflns_number_total             5166
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.657
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.013
_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)+(0.1133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1447
_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. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12A)
3.a Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C4B(H4B), C11B(H11B), C7B(H7B), C13A(H13A), C6B(H6B), C9B(H9B),
 C8A(H8A), C10B(H10B), C13B(H13B), C10A(H10A), C11A(H11A), C5A(H5A), C9A(H9A),
 C7A(H7A), C5B(H5B), C8B(H8B), C1A(H1A), C14B(H14B), C2A(H2A), C2B(H2B),
 C3B(H3B), C1B(H1B), C3A(H3A), C4A(H4A), C6A(H6A)
3.b Idealised Me refined as rotating group:
 C12B(H12D,H12E,H12F), C12A(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1A Pt 0.85165(4) 0.77938(3) 0.74698(2) 0.02436(16) Uani 1 1 d . . . . .
Pt1B Pt 0.37466(5) 0.82318(3) 0.76713(2) 0.02492(16) Uani 1 1 d . . . . .
I1B I 0.22461(9) 1.03526(7) 0.47991(4) 0.0355(2) Uani 1 1 d . . . . .
I1A I 1.02437(12) 1.17917(8) 0.96860(6) 0.0477(3) Uani 1 1 d . . . . .
Cl1A Cl 0.8065(3) 0.9270(2) 0.67984(16) 0.0308(7) Uani 1 1 d . . . . .
Cl1B Cl 0.4393(3) 1.0023(2) 0.81154(17) 0.0334(7) Uani 1 1 d . . . . .
N2B N 0.3238(11) 0.8973(9) 0.6871(6) 0.032(3) Uani 1 1 d . . . . .
C14A C 0.8250(14) 1.0274(10) 0.8809(7) 0.030(3) Uani 1 1 d . . . . .
H14A H 0.7492 1.0573 0.8989 0.036 Uiso 1 1 calc R U . . .
C22A C 0.9713(14) 1.0598(9) 0.9007(6) 0.027(3) Uani 1 1 d . . . . .
C4B C 0.5652(17) 0.7291(13) 1.0075(8) 0.041(4) Uani 1 1 d . . . . .
H4B H 0.6169 0.6907 1.0347 0.049 Uiso 1 1 calc R U . . .
C11B C 0.1516(14) 0.9328(12) 0.6079(7) 0.035(3) Uani 1 1 d . . . . .
H11B H 0.0549 0.9293 0.5953 0.042 Uiso 1 1 calc R U . . .
N2A N 0.9007(12) 0.8937(8) 0.8117(6) 0.028(2) Uani 1 1 d . . . . .
C7B C 0.3656(18) 0.4834(11) 0.6663(7) 0.038(3) Uani 1 1 d . . . . .
H7B H 0.3727 0.4194 0.6457 0.046 Uiso 1 1 calc R U . . .
C13A C 0.7982(13) 0.9495(10) 0.8339(7) 0.029(3) Uani 1 1 d . . . . .
H13A H 0.7048 0.9350 0.8168 0.035 Uiso 1 1 calc R U . . .
C6B C 0.4410(17) 0.5103(11) 0.7235(8) 0.037(3) Uani 1 1 d . . . . .
H6B H 0.4989 0.4652 0.7421 0.044 Uiso 1 1 calc R U . . .
C21B C 0.3436(15) 0.6854(10) 0.7225(6) 0.030(3) Uani 1 1 d . . . . .
C21A C 0.9348(15) 0.6756(11) 0.8000(7) 0.032(3) Uani 1 1 d . . . . .
C15B C 0.4661(15) 0.7585(10) 0.9017(7) 0.037(4) Uani 1 1 d . . . . .
C9B C 0.2744(14) 0.6510(12) 0.6662(7) 0.036(3) Uani 1 1 d . . . . .
H9B H 0.2216 0.6967 0.6449 0.043 Uiso 1 1 calc R U . . .
C8A C 1.061(2) 0.6038(16) 0.8854(11) 0.077(9) Uani 1 1 d . . . . .
H8A H 1.0919 0.6094 0.9275 0.093 Uiso 1 1 calc R U . . .
C10B C 0.1866(16) 0.8876(13) 0.6646(7) 0.036(3) Uani 1 1 d . . . . .
H10B H 0.1118 0.8488 0.6884 0.043 Uiso 1 1 calc R U . . .
C13B C 0.4289(15) 0.9482(11) 0.6520(8) 0.040(4) Uani 1 1 d . . . . .
H13B H 0.5243 0.9545 0.6667 0.048 Uiso 1 1 calc R U . . .
N1A N 0.8229(12) 0.6543(9) 0.6855(6) 0.029(2) Uani 1 1 d . . . . .
C10A C 1.0358(14) 0.9274(10) 0.8335(7) 0.030(3) Uani 1 1 d . . . . .
H10A H 1.1094 0.8920 0.8184 0.036 Uiso 1 1 calc R U . . .
C19A C 0.8946(17) 0.5772(9) 0.6987(8) 0.035(3) Uani 1 1 d . . . . .
C11A C 1.0757(17) 1.0085(11) 0.8758(7) 0.039(4) Uani 1 1 d . . . . .
H11A H 1.1730 1.0284 0.8873 0.047 Uiso 1 1 calc R U . . .
C19B C 0.4789(14) 0.6410(9) 0.8147(6) 0.028(3) Uani 1 1 d . . . . .
C5A C 0.9147(17) 0.4937(11) 0.6555(8) 0.038(3) Uani 1 1 d . . . . .
H5A H 0.9729 0.4431 0.6665 0.046 Uiso 1 1 calc R U . . .
C9A C 0.9772(18) 0.6806(14) 0.8615(8) 0.043(4) Uani 1 1 d . . . . .
H9A H 0.9522 0.7336 0.8880 0.052 Uiso 1 1 calc R U . . .
C7A C 1.097(2) 0.5224(16) 0.8491(10) 0.056(5) Uani 1 1 d . . . . .
H7A H 1.1599 0.4777 0.8642 0.067 Uiso 1 1 calc R U . . .
C22B C 0.2605(15) 0.9814(10) 0.5715(8) 0.038(4) Uani 1 1 d . . . . .
C15A C 0.7398(17) 0.6442(9) 0.6303(7) 0.036(3) Uani 1 1 d . . . . .
C17A C 0.848(2) 0.4895(12) 0.5984(10) 0.048(4) Uani 1 1 d . . . . .
C16A C 0.7533(19) 0.5661(11) 0.5819(7) 0.039(4) Uani 1 1 d . . . . .
C5B C 0.5611(14) 0.5787(9) 0.8521(6) 0.029(3) Uani 1 1 d . . . . .
H5B H 0.5890 0.5177 0.8345 0.034 Uiso 1 1 calc R U . . .
C20A C 0.9613(16) 0.5853(11) 0.7640(7) 0.039(4) Uani 1 1 d . . . . .
C8B C 0.2804(17) 0.5539(13) 0.6410(7) 0.043(4) Uani 1 1 d . . . . .
H8B H 0.2249 0.5331 0.6050 0.051 Uiso 1 1 calc R U . . .
C1A C 0.6370(15) 0.7147(9) 0.6192(8) 0.037(4) Uani 1 1 d . . . . .
H1A H 0.6222 0.7650 0.6497 0.045 Uiso 1 1 calc R U . . .
C14B C 0.4041(14) 0.9920(10) 0.5954(8) 0.035(3) Uani 1 1 d . . . . .
H14B H 0.4813 1.0289 0.5721 0.041 Uiso 1 1 calc R U . . .
C2A C 0.5587(18) 0.7078(12) 0.5624(9) 0.052(5) Uani 1 1 d . . . . .
H2A H 0.4899 0.7529 0.5563 0.063 Uiso 1 1 calc R U . . .
C20B C 0.4245(14) 0.6081(9) 0.7510(7) 0.030(3) Uani 1 1 d . . . . .
C16B C 0.5473(13) 0.6971(10) 0.9420(6) 0.026(3) Uani 1 1 d . . . . .
C17B C 0.6004(14) 0.6058(10) 0.9132(6) 0.029(3) Uani 1 1 d . . . . .
C2B C 0.4211(19) 0.8695(12) 0.9922(8) 0.043(4) Uani 1 1 d . . . . .
H2B H 0.3774 0.9241 1.0096 0.052 Uiso 1 1 calc R U . . .
C3B C 0.512(2) 0.8093(16) 1.0295(8) 0.057(5) Uani 1 1 d . . . . .
H3B H 0.5320 0.8297 1.0714 0.069 Uiso 1 1 calc R U . . .
C1B C 0.4038(18) 0.8388(11) 0.9269(7) 0.037(3) Uani 1 1 d . . . . .
H1B H 0.3476 0.8753 0.9007 0.044 Uiso 1 1 calc R U . . .
N1B N 0.4430(11) 0.7312(7) 0.8372(5) 0.024(2) Uani 1 1 d . . . . .
O2B O 0.6982(15) 0.4493(9) 0.9176(7) 0.062(4) Uani 1 1 d . . . . .
O1B O 0.7574(19) 0.5674(13) 0.9984(6) 0.069(4) Uani 1 1 d . . . . .
C18B C 0.6926(17) 0.5406(11) 0.9509(8) 0.045(5) Uani 1 1 d . . . . .
C3A C 0.579(2) 0.6395(13) 0.5169(8) 0.049(5) Uani 1 1 d . . . . .
H3A H 0.5292 0.6414 0.4786 0.059 Uiso 1 1 calc R U . . .
C4A C 0.6725(19) 0.5647(12) 0.5246(8) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.6818 0.5150 0.4930 0.051 Uiso 1 1 calc R U . . .
C6A C 1.0370(16) 0.5094(12) 0.7893(10) 0.045(4) Uani 1 1 d . . . . .
H6A H 1.0474 0.4490 0.7656 0.054 Uiso 1 1 calc R U . . .
O1A O 0.759(2) 0.3648(11) 0.5161(8) 0.069(5) Uani 1 1 d . . . . .
C12B C 0.789(3) 0.3826(15) 0.9500(16) 0.084(7) Uani 1 1 d . . . . .
H12D H 0.7876 0.3170 0.9269 0.126 Uiso 1 1 calc R U . . .
H12E H 0.7521 0.3667 0.9922 0.126 Uiso 1 1 calc R U . . .
H12F H 0.8874 0.4199 0.9525 0.126 Uiso 1 1 calc R U . . .
O2A O 0.9882(19) 0.3655(16) 0.5586(17) 0.136(12) Uani 1 1 d . . . . .
C18A C 0.862(3) 0.4056(14) 0.5558(12) 0.063(6) Uani 1 1 d . . . . .
C12A C 0.997(3) 0.2765(15) 0.5199(16) 0.084(7) Uani 1 1 d . . . . .
H12A H 0.9107 0.2622 0.4938 0.126 Uiso 1 1 calc R U . . .
H12B H 1.0033 0.2153 0.5460 0.126 Uiso 1 1 calc R U . . .
H12C H 1.0813 0.2912 0.4932 0.126 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
Pt1A Cl1A 2.431(2) . ?
Pt1A N2A 1.986(11) . ?
Pt1A C21A 1.972(11) . ?
Pt1A N1A 2.029(12) . ?
Pt1B Cl1B 2.436(3) . ?
Pt1B N2B 2.021(10) . ?
Pt1B C21B 1.960(14) . ?
Pt1B N1B 2.041(8) . ?
I1B C22B 2.089(13) . ?
I1A C22A 2.080(13) . ?
N2B C10B 1.345(16) . ?
N2B C13B 1.31(2) . ?
C14A H14A 0.9300 . ?
C14A C22A 1.417(16) . ?
C14A C13A 1.390(19) . ?
C22A C11A 1.35(2) . ?
C4B H4B 0.9300 . ?
C4B C16B 1.44(2) . ?
C4B C3B 1.28(3) . ?
C11B H11B 0.9300 . ?
C11B C10B 1.385(16) . ?
C11B C22B 1.34(2) . ?
N2A C13A 1.356(18) . ?
N2A C10A 1.339(14) . ?
C7B H7B 0.9300 . ?
C7B C6B 1.406(19) . ?
C7B C8B 1.39(2) . ?
C13A H13A 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C20B 1.40(2) . ?
C21B C9B 1.385(17) . ?
C21B C20B 1.453(15) . ?
C21A C9A 1.35(2) . ?
C21A C20A 1.42(2) . ?
C15B C16B 1.442(14) . ?
C15B C1B 1.35(2) . ?
C15B N1B 1.408(18) . ?
C9B H9B 0.9300 . ?
C9B C8B 1.35(3) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.43(2) . ?
C8A C7A 1.37(4) . ?
C10B H10B 0.9300 . ?
C13B H13B 0.9300 . ?
C13B C14B 1.350(19) . ?
N1A C19A 1.295(17) . ?
N1A C15A 1.388(13) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.364(19) . ?
C19A C5A 1.43(2) . ?
C19A C20A 1.505(18) . ?
C11A H11A 0.9300 . ?
C19B C5B 1.419(14) . ?
C19B C20B 1.470(16) . ?
C19B N1B 1.326(18) . ?
C5A H5A 0.9300 . ?
C5A C17A 1.35(2) . ?
C9A H9A 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.38(3) . ?
C22B C14B 1.410(16) . ?
C15A C16A 1.44(2) . ?
C15A C1A 1.425(19) . ?
C17A C16A 1.45(2) . ?
C17A C18A 1.41(3) . ?
C16A C4A 1.419(18) . ?
C5B H5B 0.9300 . ?
C5B C17B 1.364(18) . ?
C20A C6A 1.383(19) . ?
C8B H8B 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.395(18) . ?
C14B H14B 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.32(3) . ?
C16B C17B 1.46(2) . ?
C17B C18B 1.506(15) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.45(2) . ?
C2B C1B 1.43(2) . ?
C3B H3B 0.9300 . ?
C1B H1B 0.9300 . ?
O2B C18B 1.36(2) . ?
O2B C12B 1.455(19) . ?
O1B C18B 1.19(2) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.39(3) . ?
C4A H4A 0.9300 . ?
C6A H6A 0.9300 . ?
O1A C18A 1.31(3) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
O2A C18A 1.35(3) . ?
O2A C12A 1.40(3) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?

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
N2A Pt1A Cl1A 83.5(3) . . ?
N2A Pt1A N1A 172.7(4) . . ?
C21A Pt1A Cl1A 167.0(4) . . ?
C21A Pt1A N2A 91.6(5) . . ?
C21A Pt1A N1A 81.8(5) . . ?
N1A Pt1A Cl1A 102.2(3) . . ?
N2B Pt1B Cl1B 85.9(4) . . ?
N2B Pt1B N1B 169.7(5) . . ?
C21B Pt1B Cl1B 172.0(4) . . ?
C21B Pt1B N2B 90.1(5) . . ?
C21B Pt1B N1B 81.6(4) . . ?
N1B Pt1B Cl1B 101.6(3) . . ?
C10B N2B Pt1B 122.6(9) . . ?
C13B N2B Pt1B 119.2(8) . . ?
C13B N2B C10B 117.9(11) . . ?
C22A C14A H14A 121.0 . . ?
C13A C14A H14A 121.0 . . ?
C13A C14A C22A 118.0(13) . . ?
C14A C22A I1A 121.1(11) . . ?
C11A C22A I1A 120.6(9) . . ?
C11A C22A C14A 118.3(12) . . ?
C16B C4B H4B 119.2 . . ?
C3B C4B H4B 119.2 . . ?
C3B C4B C16B 121.7(12) . . ?
C10B C11B H11B 120.9 . . ?
C22B C11B H11B 120.9 . . ?
C22B C11B C10B 118.2(12) . . ?
C13A N2A Pt1A 121.2(8) . . ?
C10A N2A Pt1A 124.1(10) . . ?
C10A N2A C13A 114.6(11) . . ?
C6B C7B H7B 120.5 . . ?
C8B C7B H7B 120.5 . . ?
C8B C7B C6B 119.0(14) . . ?
C14A C13A H13A 118.2 . . ?
N2A C13A C14A 123.6(10) . . ?
N2A C13A H13A 118.2 . . ?
C7B C6B H6B 121.7 . . ?
C20B C6B C7B 116.7(12) . . ?
C20B C6B H6B 121.7 . . ?
C9B C21B Pt1B 133.2(10) . . ?
C9B C21B C20B 113.8(13) . . ?
C20B C21B Pt1B 112.5(8) . . ?
C9A C21A Pt1A 130.7(14) . . ?
C9A C21A C20A 117.4(13) . . ?
C20A C21A Pt1A 111.7(9) . . ?
C1B C15B C16B 119.7(14) . . ?
C1B C15B N1B 119.7(10) . . ?
N1B C15B C16B 120.5(14) . . ?
C21B C9B H9B 118.7 . . ?
C8B C9B C21B 122.6(12) . . ?
C8B C9B H9B 118.7 . . ?
C9A C8A H8A 118.6 . . ?
C7A C8A H8A 118.6 . . ?
C7A C8A C9A 122.8(18) . . ?
N2B C10B C11B 123.1(14) . . ?
N2B C10B H10B 118.5 . . ?
C11B C10B H10B 118.5 . . ?
N2B C13B H13B 118.7 . . ?
N2B C13B C14B 122.5(11) . . ?
C14B C13B H13B 118.7 . . ?
C19A N1A Pt1A 115.5(8) . . ?
C19A N1A C15A 117.1(12) . . ?
C15A N1A Pt1A 127.4(9) . . ?
N2A C10A H10A 116.9 . . ?
N2A C10A C11A 126.2(13) . . ?
C11A C10A H10A 116.9 . . ?
N1A C19A C5A 124.3(12) . . ?
N1A C19A C20A 113.6(13) . . ?
C5A C19A C20A 122.0(12) . . ?
C22A C11A C10A 118.9(12) . . ?
C22A C11A H11A 120.6 . . ?
C10A C11A H11A 120.6 . . ?
C5B C19B C20B 122.7(12) . . ?
N1B C19B C5B 120.7(12) . . ?
N1B C19B C20B 116.5(10) . . ?
C19A C5A H5A 120.6 . . ?
C17A C5A C19A 118.8(14) . . ?
C17A C5A H5A 120.6 . . ?
C21A C9A C8A 119(2) . . ?
C21A C9A H9A 120.3 . . ?
C8A C9A H9A 120.3 . . ?
C8A C7A H7A 121.4 . . ?
C8A C7A C6A 117.2(15) . . ?
C6A C7A H7A 121.4 . . ?
C11B C22B I1B 122.0(8) . . ?
C11B C22B C14B 118.3(12) . . ?
C14B C22B I1B 119.6(12) . . ?
N1A C15A C16A 123.2(13) . . ?
N1A C15A C1A 119.8(13) . . ?
C1A C15A C16A 117.0(11) . . ?
C5A C17A C16A 120.8(17) . . ?
C5A C17A C18A 119.9(16) . . ?
C18A C17A C16A 119.2(16) . . ?
C15A C16A C17A 114.7(12) . . ?
C4A C16A C15A 120.4(14) . . ?
C4A C16A C17A 124.8(15) . . ?
C19B C5B H5B 119.0 . . ?
C17B C5B C19B 121.9(13) . . ?
C17B C5B H5B 119.0 . . ?
C21A C20A C19A 114.7(11) . . ?
C6A C20A C21A 121.6(14) . . ?
C6A C20A C19A 123.6(17) . . ?
C7B C8B H8B 118.5 . . ?
C9B C8B C7B 123.1(12) . . ?
C9B C8B H8B 118.5 . . ?
C15A C1A H1A 120.1 . . ?
C2A C1A C15A 119.8(15) . . ?
C2A C1A H1A 120.1 . . ?
C13B C14B C22B 119.7(14) . . ?
C13B C14B H14B 120.1 . . ?
C22B C14B H14B 120.1 . . ?
C1A C2A H2A 118.9 . . ?
C3A C2A C1A 122.2(16) . . ?
C3A C2A H2A 118.9 . . ?
C6B C20B C21B 124.6(12) . . ?
C6B C20B C19B 123.2(10) . . ?
C21B C20B C19B 112.1(12) . . ?
C4B C16B C15B 117.4(14) . . ?
C4B C16B C17B 125.6(10) . . ?
C15B C16B C17B 117.0(12) . . ?
C5B C17B C16B 118.7(10) . . ?
C5B C17B C18B 120.7(14) . . ?
C16B C17B C18B 120.5(12) . . ?
C3B C2B H2B 122.4 . . ?
C1B C2B H2B 122.4 . . ?
C1B C2B C3B 115.2(16) . . ?
C4B C3B C2B 123.3(15) . . ?
C4B C3B H3B 118.4 . . ?
C2B C3B H3B 118.4 . . ?
C15B C1B C2B 122.5(12) . . ?
C15B C1B H1B 118.8 . . ?
C2B C1B H1B 118.8 . . ?
C15B N1B Pt1B 127.2(8) . . ?
C19B N1B Pt1B 112.1(8) . . ?
C19B N1B C15B 120.4(9) . . ?
C18B O2B C12B 110.9(14) . . ?
O2B C18B C17B 107.3(11) . . ?
O1B C18B C17B 126.4(16) . . ?
O1B C18B O2B 126.1(13) . . ?
C2A C3A H3A 119.1 . . ?
C2A C3A C4A 121.9(12) . . ?
C4A C3A H3A 119.1 . . ?
C16A C4A H4A 120.7 . . ?
C3A C4A C16A 118.5(15) . . ?
C3A C4A H4A 120.7 . . ?
C7A C6A C20A 120.7(19) . . ?
C7A C6A H6A 119.7 . . ?
C20A C6A H6A 119.6 . . ?
O2B C12B H12D 109.5 . . ?
O2B C12B H12E 109.5 . . ?
O2B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C18A O2A C12A 116(2) . . ?
O1A C18A C17A 124(2) . . ?
O1A C18A O2A 120(2) . . ?
O2A C18A C17A 116(2) . . ?
O2A C12A H12A 109.5 . . ?
O2A C12A H12B 109.5 . . ?
O2A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 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
Pt1A N2A C13A C14A 177.4(10) . . . . ?
Pt1A N2A C10A C11A 177.0(11) . . . . ?
Pt1A C21A C9A C8A -167.6(13) . . . . ?
Pt1A C21A C20A C19A -11.5(15) . . . . ?
Pt1A C21A C20A C6A 171.3(11) . . . . ?
Pt1A N1A C19A C5A -166.1(12) . . . . ?
Pt1A N1A C19A C20A 11.7(16) . . . . ?
Pt1A N1A C15A C16A 164.3(12) . . . . ?
Pt1A N1A C15A C1A -15(2) . . . . ?
Pt1B N2B C10B C11B -176.0(12) . . . . ?
Pt1B N2B C13B C14B 174.4(12) . . . . ?
Pt1B C21B C9B C8B 172.5(13) . . . . ?
Pt1B C21B C20B C6B -169.5(12) . . . . ?
Pt1B C21B C20B C19B 14.7(15) . . . . ?
I1B C22B C14B C13B -173.7(12) . . . . ?
I1A C22A C11A C10A 177.1(10) . . . . ?
N2B C13B C14B C22B -1(2) . . . . ?
C14A C22A C11A C10A -0.9(19) . . . . ?
C22A C14A C13A N2A 8(2) . . . . ?
C4B C16B C17B C5B 172.9(13) . . . . ?
C4B C16B C17B C18B -5(2) . . . . ?
C11B C22B C14B C13B 4(2) . . . . ?
N2A C10A C11A C22A 2(2) . . . . ?
C7B C6B C20B C21B -4(2) . . . . ?
C7B C6B C20B C19B 171.2(14) . . . . ?
C13A C14A C22A I1A 178.0(9) . . . . ?
C13A C14A C22A C11A -4.1(18) . . . . ?
C13A N2A C10A C11A 2(2) . . . . ?
C6B C7B C8B C9B 5(3) . . . . ?
C21B C9B C8B C7B -5(3) . . . . ?
C21A C20A C6A C7A -4(2) . . . . ?
C15B C16B C17B C5B -5.1(17) . . . . ?
C15B C16B C17B C18B 176.9(12) . . . . ?
C9B C21B C20B C6B 4(2) . . . . ?
C9B C21B C20B C19B -172.0(12) . . . . ?
C8A C7A C6A C20A 9(3) . . . . ?
C10B N2B C13B C14B 1(2) . . . . ?
C10B C11B C22B I1B 172.0(12) . . . . ?
C10B C11B C22B C14B -5(2) . . . . ?
C13B N2B C10B C11B -3(2) . . . . ?
N1A C19A C5A C17A -4(2) . . . . ?
N1A C19A C20A C21A -0.1(18) . . . . ?
N1A C19A C20A C6A 177.0(14) . . . . ?
N1A C15A C16A C17A 7(2) . . . . ?
N1A C15A C16A C4A -175.6(15) . . . . ?
N1A C15A C1A C2A 176.9(14) . . . . ?
C10A N2A C13A C14A -7(2) . . . . ?
C19A N1A C15A C16A -13(2) . . . . ?
C19A N1A C15A C1A 167.9(14) . . . . ?
C19A C5A C17A C16A -2(3) . . . . ?
C19A C5A C17A C18A -177.8(18) . . . . ?
C19A C20A C6A C7A 179.0(17) . . . . ?
C19B C5B C17B C16B 4(2) . . . . ?
C19B C5B C17B C18B -177.6(13) . . . . ?
C5A C19A C20A C21A 177.8(14) . . . . ?
C5A C19A C20A C6A -5(2) . . . . ?
C5A C17A C16A C15A 1(3) . . . . ?
C5A C17A C16A C4A -176.5(17) . . . . ?
C5A C17A C18A O1A 147(2) . . . . ?
C5A C17A C18A O2A -31(3) . . . . ?
C9A C21A C20A C19A 172.5(14) . . . . ?
C9A C21A C20A C6A -5(2) . . . . ?
C9A C8A C7A C6A -7(3) . . . . ?
C7A C8A C9A C21A -2(3) . . . . ?
C22B C11B C10B N2B 5(2) . . . . ?
C15A N1A C19A C5A 12(2) . . . . ?
C15A N1A C19A C20A -170.4(13) . . . . ?
C15A C16A C4A C3A -1(2) . . . . ?
C15A C1A C2A C3A -2(2) . . . . ?
C17A C16A C4A C3A 176.0(17) . . . . ?
C16A C15A C1A C2A -2(2) . . . . ?
C16A C17A C18A O1A -28(3) . . . . ?
C16A C17A C18A O2A 153(2) . . . . ?
C5B C19B C20B C6B 4(2) . . . . ?
C5B C19B C20B C21B -180.0(13) . . . . ?
C5B C19B N1B Pt1B 164.7(10) . . . . ?
C5B C19B N1B C15B -9.8(19) . . . . ?
C5B C17B C18B O2B -11(2) . . . . ?
C5B C17B C18B O1B 164(2) . . . . ?
C20A C21A C9A C8A 7(2) . . . . ?
C20A C19A C5A C17A 177.9(15) . . . . ?
C8B C7B C6B C20B 0(2) . . . . ?
C1A C15A C16A C17A -173.9(15) . . . . ?
C1A C15A C16A C4A 3(2) . . . . ?
C1A C2A C3A C4A 5(3) . . . . ?
C2A C3A C4A C16A -3(3) . . . . ?
C20B C21B C9B C8B 1(2) . . . . ?
C20B C19B C5B C17B -174.4(13) . . . . ?
C20B C19B N1B Pt1B -17.5(14) . . . . ?
C20B C19B N1B C15B 168.0(12) . . . . ?
C16B C4B C3B C2B 4(3) . . . . ?
C16B C15B C1B C2B 3(2) . . . . ?
C16B C15B N1B Pt1B -164.8(8) . . . . ?
C16B C15B N1B C19B 8.8(18) . . . . ?
C16B C17B C18B O2B 166.7(13) . . . . ?
C16B C17B C18B O1B -18(3) . . . . ?
C3B C4B C16B C15B 0(2) . . . . ?
C3B C4B C16B C17B -178.2(16) . . . . ?
C3B C2B C1B C15B 1(2) . . . . ?
C1B C15B C16B C4B -3.6(18) . . . . ?
C1B C15B C16B C17B 174.6(12) . . . . ?
C1B C15B N1B Pt1B 19.3(18) . . . . ?
C1B C15B N1B C19B -167.0(12) . . . . ?
C1B C2B C3B C4B -5(3) . . . . ?
N1B C15B C16B C4B -179.4(12) . . . . ?
N1B C15B C16B C17B -1.2(17) . . . . ?
N1B C15B C1B C2B 179.1(14) . . . . ?
N1B C19B C5B C17B 3(2) . . . . ?
N1B C19B C20B C6B -173.6(13) . . . . ?
N1B C19B C20B C21B 2.3(17) . . . . ?
C12B O2B C18B C17B 178.4(18) . . . . ?
C12B O2B C18B O1B 4(3) . . . . ?
C18A C17A C16A C15A 176.3(18) . . . . ?
C18A C17A C16A C4A -1(3) . . . . ?
C12A O2A C18A C17A 175(2) . . . . ?
C12A O2A C18A O1A -3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT602_xnfa                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The VOID(S) is actually existed in the structure and no any solvent
can be found.
;
_vrf_PLAT971_xnfa                
;
PROBLEM: Check Calcd Resid. Dens.  9.57Ang From  Pt1B           3.73 eA-3  
RESPONSE: Due to presence of residual density in the presence of heavy metal 
atom 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11791-13692_pt4cl
_database_code_depnum_ccdc_archive 'CCDC 2254749'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cl I N2 Pt S'
_chemical_formula_sum            'C18 H12 Cl I N2 Pt S'
_chemical_formula_weight         645.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S I Cl Pt N2 C10'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 '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'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   16.2664(3)
_cell_length_b                   9.3324(2)
_cell_length_c                   23.3511(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3544.80(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0060
_cell_measurement_theta_min      3.0510
_shelx_estimated_absorpt_T_max   0.637
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    9.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38676
_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         25.998
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00  -51.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   19.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00  -49.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00    1.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00    7.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -86.0000   21.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   50.00   76.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686   19.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00   31.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686   19.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega  -24.00    2.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -96.00  -39.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  101.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega  -45.00  -19.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   17.00   43.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00   37.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  -41.00  -15.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   96.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686 -178.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00   92.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686   57.0000  120.0000 69

#__ type_ start__ end____ width___ exp.time_
 17 omega   50.00   87.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 18 omega  -31.00   -5.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000   60.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0061075000
_diffrn_orient_matrix_UB_12      0.0732518000
_diffrn_orient_matrix_UB_13      0.0068782000
_diffrn_orient_matrix_UB_21      0.0383185000
_diffrn_orient_matrix_UB_22      -0.0011421000
_diffrn_orient_matrix_UB_23      -0.0144923000
_diffrn_orient_matrix_UB_31      -0.0198967000
_diffrn_orient_matrix_UB_32      0.0201941000
_diffrn_orient_matrix_UB_33      -0.0257986000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3279
_reflns_number_total             3470
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.148
_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)+(0.0125P)²+7.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0379
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C1(H1), C8(H8), C4(H4), C9(H9), C10(H10), C12(H12), C3(H3),
 C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1 Pt 0.55897(2) 0.66349(2) 0.39826(2) 0.01306(4) Uani 1 1 d . . . . .
I1 I 0.86499(2) 0.59123(2) 0.19791(2) 0.02060(6) Uani 1 1 d . . . . .
Cl1 Cl 0.60841(5) 0.89262(9) 0.42587(3) 0.01861(17) Uani 1 1 d . . . . .
S1 S 0.55250(5) 0.34309(9) 0.33449(4) 0.01919(18) Uani 1 1 d . . . . .
N1 N 0.46185(17) 0.6563(3) 0.45222(11) 0.0151(6) Uani 1 1 d . . . . .
N2 N 0.65062(17) 0.6528(3) 0.34015(11) 0.0142(6) Uani 1 1 d . . . . .
C13 C 0.4168(2) 0.5312(4) 0.45173(13) 0.0149(7) Uani 1 1 d . . . . .
C14 C 0.4506(2) 0.4251(4) 0.41270(14) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.5176(2) 0.4718(4) 0.38191(13) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.3673(2) 0.7597(4) 0.51878(14) 0.0207(7) Uani 1 1 d . . . . .
H2 H 0.3516 0.8388 0.5419 0.034(12) Uiso 1 1 calc R . . . .
C11 C 0.7226(2) 0.5914(4) 0.35346(14) 0.0197(7) Uani 1 1 d . . . . .
H11 H 0.7305 0.5576 0.3914 0.018(10) Uiso 1 1 calc R . . . .
C15 C 0.4252(2) 0.2793(4) 0.39890(14) 0.0174(7) Uani 1 1 d . . . . .
C1 C 0.4376(2) 0.7658(4) 0.48541(14) 0.0182(7) Uani 1 1 d . . . . .
H1 H 0.4698 0.8506 0.4860 0.016(9) Uiso 1 1 calc R . . . .
C16 C 0.4768(2) 0.2210(4) 0.35592(14) 0.0191(7) Uani 1 1 d . . . . .
C8 C 0.4666(2) 0.0837(4) 0.33505(17) 0.0257(8) Uani 1 1 d . . . . .
H8 H 0.5022 0.0468 0.3063 0.034(12) Uiso 1 1 calc R . . . .
C4 C 0.3458(2) 0.5211(4) 0.48468(14) 0.0189(7) Uani 1 1 d . . . . .
H4 H 0.3146 0.4350 0.4845 0.018(9) Uiso 1 1 calc R . . . .
C9 C 0.6408(2) 0.7047(4) 0.28696(14) 0.0195(7) Uani 1 1 d . . . . .
H9 H 0.5908 0.7516 0.2775 0.027(10) Uiso 1 1 calc R . . . .
C10 C 0.7011(2) 0.6924(4) 0.24538(14) 0.0193(7) Uani 1 1 d . . . . .
H10 H 0.6926 0.7297 0.2080 0.027(11) Uiso 1 1 calc R . . . .
C18 C 0.7738(2) 0.6250(4) 0.25931(14) 0.0158(7) Uani 1 1 d . . . . .
C12 C 0.7854(2) 0.5753(4) 0.31468(14) 0.0203(7) Uani 1 1 d . . . . .
H12 H 0.8356 0.5310 0.3255 0.013(9) Uiso 1 1 calc R . . . .
C3 C 0.3205(2) 0.6361(4) 0.51772(14) 0.0205(7) Uani 1 1 d . . . . .
H3 H 0.2714 0.6301 0.5395 0.023(10) Uiso 1 1 calc R . . . .
C5 C 0.3621(2) 0.1932(4) 0.41981(15) 0.0224(8) Uani 1 1 d . . . . .
H5 H 0.3261 0.2290 0.4485 0.021(10) Uiso 1 1 calc R . . . .
C6 C 0.3519(3) 0.0559(4) 0.39903(17) 0.0285(9) Uani 1 1 d . . . . .
H6 H 0.3088 -0.0021 0.4138 0.031(11) Uiso 1 1 calc R . . . .
C7 C 0.4034(3) 0.0011(4) 0.35696(17) 0.0292(9) Uani 1 1 d . . . . .
H7 H 0.3951 -0.0935 0.3432 0.037(12) 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
Pt1 Cl1 2.3738(8) . ?
Pt1 N1 2.022(3) . ?
Pt1 N2 2.018(3) . ?
Pt1 C17 1.949(3) . ?
I1 C18 2.086(3) . ?
S1 C17 1.729(3) . ?
S1 C16 1.751(4) . ?
N1 C13 1.379(4) . ?
N1 C1 1.342(4) . ?
N2 C11 1.340(4) . ?
N2 C9 1.343(4) . ?
C13 C14 1.454(5) . ?
C13 C4 1.390(5) . ?
C14 C17 1.377(5) . ?
C14 C15 1.458(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(5) . ?
C2 C3 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C15 C16 1.417(5) . ?
C15 C5 1.391(5) . ?
C1 H1 0.9500 . ?
C16 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C18 1.378(5) . ?
C18 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(6) . ?
C7 H7 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
N1 Pt1 Cl1 97.20(8) . . ?
N2 Pt1 Cl1 88.67(8) . . ?
N2 Pt1 N1 173.98(11) . . ?
C17 Pt1 Cl1 175.54(9) . . ?
C17 Pt1 N1 79.75(12) . . ?
C17 Pt1 N2 94.46(12) . . ?
C17 S1 C16 92.19(17) . . ?
C13 N1 Pt1 116.0(2) . . ?
C1 N1 Pt1 124.4(2) . . ?
C1 N1 C13 119.6(3) . . ?
C11 N2 Pt1 120.7(2) . . ?
C11 N2 C9 118.2(3) . . ?
C9 N2 Pt1 121.1(2) . . ?
N1 C13 C14 112.4(3) . . ?
N1 C13 C4 119.6(3) . . ?
C4 C13 C14 127.9(3) . . ?
C13 C14 C15 131.8(3) . . ?
C17 C14 C13 114.3(3) . . ?
C17 C14 C15 113.9(3) . . ?
S1 C17 Pt1 130.53(19) . . ?
C14 C17 Pt1 117.5(2) . . ?
C14 C17 S1 112.0(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
N2 C11 H11 118.5 . . ?
N2 C11 C12 122.9(3) . . ?
C12 C11 H11 118.5 . . ?
C16 C15 C14 110.3(3) . . ?
C5 C15 C14 132.1(3) . . ?
C5 C15 C16 117.6(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C15 C16 S1 111.7(3) . . ?
C8 C16 S1 126.0(3) . . ?
C8 C16 C15 122.4(3) . . ?
C16 C8 H8 120.8 . . ?
C16 C8 C7 118.4(4) . . ?
C7 C8 H8 120.8 . . ?
C13 C4 H4 119.9 . . ?
C3 C4 C13 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
N2 C9 H9 118.8 . . ?
N2 C9 C10 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.7 . . ?
C18 C10 C9 118.7(3) . . ?
C18 C10 H10 120.7 . . ?
C10 C18 I1 121.1(2) . . ?
C10 C18 C12 119.3(3) . . ?
C12 C18 I1 119.6(3) . . ?
C11 C12 C18 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C18 C12 H12 120.7 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C15 C5 H5 119.9 . . ?
C6 C5 C15 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?

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
Pt1 N1 C13 C14 1.8(3) . . . . ?
Pt1 N1 C13 C4 -175.7(2) . . . . ?
Pt1 N1 C1 C2 175.4(2) . . . . ?
Pt1 N2 C11 C12 176.8(3) . . . . ?
Pt1 N2 C9 C10 -176.7(3) . . . . ?
I1 C18 C12 C11 -176.3(3) . . . . ?
S1 C16 C8 C7 179.8(3) . . . . ?
N1 C13 C14 C17 -3.2(4) . . . . ?
N1 C13 C14 C15 178.8(3) . . . . ?
N1 C13 C4 C3 0.1(5) . . . . ?
N2 C11 C12 C18 0.2(6) . . . . ?
N2 C9 C10 C18 -0.3(5) . . . . ?
C13 N1 C1 C2 -1.4(5) . . . . ?
C13 C14 C17 Pt1 3.3(4) . . . . ?
C13 C14 C17 S1 -177.8(2) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C13 C14 C15 C5 -2.4(6) . . . . ?
C13 C4 C3 C2 -1.5(5) . . . . ?
C14 C13 C4 C3 -176.9(3) . . . . ?
C14 C15 C16 S1 0.0(4) . . . . ?
C14 C15 C16 C8 179.6(3) . . . . ?
C14 C15 C5 C6 -179.6(4) . . . . ?
C17 S1 C16 C15 0.3(3) . . . . ?
C17 S1 C16 C8 -179.3(3) . . . . ?
C17 C14 C15 C16 -0.4(4) . . . . ?
C17 C14 C15 C5 179.7(4) . . . . ?
C11 N2 C9 C10 2.3(5) . . . . ?
C15 C14 C17 Pt1 -178.4(2) . . . . ?
C15 C14 C17 S1 0.6(4) . . . . ?
C15 C16 C8 C7 0.3(5) . . . . ?
C15 C5 C6 C7 -0.3(6) . . . . ?
C1 N1 C13 C14 178.8(3) . . . . ?
C1 N1 C13 C4 1.3(5) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C16 S1 C17 Pt1 178.3(2) . . . . ?
C16 S1 C17 C14 -0.5(3) . . . . ?
C16 C15 C5 C6 0.4(5) . . . . ?
C16 C8 C7 C6 -0.2(6) . . . . ?
C4 C13 C14 C17 174.0(3) . . . . ?
C4 C13 C14 C15 -3.9(6) . . . . ?
C9 N2 C11 C12 -2.2(5) . . . . ?
C9 C10 C18 I1 176.3(3) . . . . ?
C9 C10 C18 C12 -1.8(5) . . . . ?
C10 C18 C12 C11 1.9(5) . . . . ?
C3 C2 C1 N1 -0.1(5) . . . . ?
C5 C15 C16 S1 180.0(3) . . . . ?
C5 C15 C16 C8 -0.4(5) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10285-12257_pt10_mask075
_database_code_depnum_ccdc_archive 'CCDC 2254751'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cl I N2 O Pt'
_chemical_formula_sum            'C18 H12 Cl I N2 O Pt'
_chemical_formula_weight         629.74
_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 0.0033 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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.9097(8)
_cell_length_b                   11.5922(3)
_cell_length_c                   31.8136(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.886(4)
_cell_angle_gamma                90
_cell_volume                     7338.6(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8290
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.375
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    9.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.3287
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.1285
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36261
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   28.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00   45.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   31.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   92.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   77.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -98.00  -83.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -38.0000 -180.0000 15
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12252
_reflns_number_total             14235
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         13.682
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.098
_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)+(0.0628P)²+628.9666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.1968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9C) = Uanis(C9A)
Uanis(C9C) = Uanis(C9B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C01I)
Uanis(C16B) = Uanis(C16C)
3.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C9B(H9B), C11B(H11B), C9C(H9C), C12A(H12A), C11A(H11A), C9D(H9D),
 C12B(H12B), C4D(H4D), C8D(H8D), C4B(H4B), C11C(H11C), C3B(H3B), C5B(H5B),
 C1D(H1D), C2B(H2B), C10C(H10C), C10B(H10B), C1B(H1B), C7D(H7D), C10A(H10A),
 C12D(H12D), C7B(H7B), C2D(H2D), C1C(H1C), C5D(H5D), C6D(H6D), C4C(H4C),
 C5C(H5C), C4A(H4A), C1A(H1A), C2A(H2A), C3D(H3D), C8B(H8B), C12C(H12C),
 C11D(H11D), C3A(H3A), C10D(H10D), C6B(H6B), C5A(H5A), C7A(H7A), C6C(H6C),
 C8A(H8A), C7C(H7C), C6A(H6A), C8C(H8C), C3C(H3C), C2C(H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1D Pt 0.78845(3) 0.96777(5) 0.24466(2) 0.01436(15) Uani 1 1 d . . . . .
Pt1A Pt 0.69659(3) 0.81624(5) 0.81311(2) 0.01621(16) Uani 1 1 d . . . . .
Pt1B Pt 0.79175(3) 0.52828(5) 0.58187(2) 0.01632(16) Uani 1 1 d . . . . .
Pt1C Pt 0.69966(3) 0.33003(6) 0.47694(2) 0.01579(15) Uani 1 1 d . . . . .
I1A I 0.90084(7) 1.11094(12) 0.99132(4) 0.0339(3) Uani 1 1 d . . . . .
I1B I 0.61084(7) 0.94113(12) 0.43842(5) 0.0369(3) Uani 1 1 d . . . . .
I1C I 0.88508(8) 0.64431(12) 0.37215(5) 0.0362(3) Uani 1 1 d . . . . .
I1D I 0.59552(8) 0.56408(12) 0.30826(6) 0.0412(4) Uani 1 1 d . . . . .
Cl1B Cl 0.8928(2) 0.6033(4) 0.57340(14) 0.0230(9) Uani 1 1 d . . . . .
Cl1D Cl 0.8913(2) 0.8914(4) 0.29213(13) 0.0214(9) Uani 1 1 d . . . . .
Cl1A Cl 0.6011(2) 0.9004(4) 0.82601(16) 0.0278(10) Uani 1 1 d . . . . .
Cl1C Cl 0.6005(2) 0.4150(4) 0.42836(15) 0.0234(9) Uani 1 1 d . . . . .
O1B O 0.6475(6) 0.4796(10) 0.5785(4) 0.019(3) Uani 1 1 d . . . . .
N2D N 0.7345(7) 0.8500(13) 0.2666(5) 0.019(3) Uani 1 1 d . . . . .
O1C O 0.8431(6) 0.2572(11) 0.5225(4) 0.021(3) Uani 1 1 d . . . . .
N2C N 0.7550(8) 0.4206(14) 0.4452(5) 0.021(3) Uani 1 1 d . . . . .
N1B N 0.8398(7) 0.4002(12) 0.6244(5) 0.016(3) Uani 1 1 d . . . . .
O1A O 0.8369(6) 0.7370(12) 0.8211(4) 0.025(3) Uani 1 1 d . . . . .
N1C N 0.6509(7) 0.2293(13) 0.5112(5) 0.018(3) Uani 1 1 d . . . . .
N2B N 0.7384(7) 0.6503(12) 0.5405(4) 0.016(3) Uani 1 1 d . . . . .
N2A N 0.7563(7) 0.9023(12) 0.8660(5) 0.019(3) Uani 1 1 d . . . . .
O1D O 0.6432(6) 1.0177(10) 0.1934(4) 0.017(2) Uani 1 1 d . . . . .
C9A C 0.8023(10) 0.9690(14) 0.8586(7) 0.024(2) Uani 1 1 d . . . . .
H9A H 0.8064 0.9780 0.8298 0.028 Uiso 1 1 calc R U . . .
N1D N 0.8334(7) 1.0925(13) 0.2168(5) 0.020(3) Uani 1 1 d . . . . .
N1A N 0.6451(8) 0.7260(13) 0.7585(5) 0.020(3) Uani 1 1 d . . . . .
C9B C 0.6799(9) 0.6239(15) 0.5093(7) 0.024(2) Uani 1 1 d . . . . .
H9B H 0.6639 0.5468 0.5077 0.028 Uiso 1 1 calc R U . . .
C17B C 0.7143(9) 0.4576(14) 0.5938(5) 0.016(2) Uani 1 1 d . . . . .
C11B C 0.7621(9) 0.7619(14) 0.5430(6) 0.019(4) Uani 1 1 d . . . . .
H11B H 0.8041 0.7809 0.5639 0.023 Uiso 1 1 calc R U . . .
C17A C 0.7691(9) 0.7367(14) 0.8006(5) 0.016(2) Uani 1 1 d . . . . .
C9C C 0.8021(10) 0.4886(14) 0.4715(7) 0.024(2) Uani 1 1 d . . . . .
H9C H 0.8091 0.4936 0.5024 0.028 Uiso 1 1 calc R U . . .
C17C C 0.7735(11) 0.2495(17) 0.5170(6) 0.026(4) Uani 1 1 d . . . . .
C12A C 0.7877(10) 0.9534(15) 0.9427(6) 0.024(4) Uani 1 1 d . . . . .
H12A H 0.7818 0.9447 0.9710 0.028 Uiso 1 1 calc R U . . .
C17D C 0.7093(10) 1.0384(14) 0.2020(6) 0.020(4) Uani 1 1 d . . . . .
C11A C 0.7463(10) 0.8929(15) 0.9061(6) 0.023(4) Uani 1 1 d . . . . .
H11A H 0.7112 0.8453 0.9094 0.028 Uiso 1 1 calc R U . . .
C9D C 0.6805(9) 0.8810(19) 0.2787(6) 0.028(4) Uani 1 1 d . . . . .
H9D H 0.6697 0.9606 0.2786 0.034 Uiso 1 1 calc R U . . .
C13A C 0.6828(9) 0.6504(13) 0.7414(5) 0.017(3) Uani 1 1 d . . . . .
C15B C 0.6640(10) 0.3335(15) 0.6285(6) 0.023(4) Uani 1 1 d . . . . .
C12B C 0.7249(8) 0.8473(15) 0.5150(5) 0.018(3) Uani 1 1 d . . . . .
H12B H 0.7401 0.9249 0.5180 0.021 Uiso 1 1 calc R U . . .
C4D C 0.8130(9) 1.2443(18) 0.1635(6) 0.024(4) Uani 1 1 d . . . . .
H4D H 0.7825 1.2890 0.1412 0.029 Uiso 1 1 calc R U . . .
C14C C 0.7617(9) 0.1678(15) 0.5449(5) 0.017(3) Uani 1 1 d . . . . .
C13D C 0.7895(9) 1.1583(16) 0.1852(5) 0.019(4) Uani 1 1 d . . . . .
C8D C 0.5406(9) 1.0961(16) 0.1397(6) 0.022(4) Uani 1 1 d . . . . .
H8D H 0.5100 1.0491 0.1487 0.027 Uiso 1 1 calc R U . . .
C4B C 0.8240(10) 0.2453(16) 0.6701(6) 0.023(4) Uani 1 1 d . . . . .
H4B H 0.7951 0.2000 0.6814 0.028 Uiso 1 1 calc R U . . .
C11C C 0.7404(10) 0.4159(15) 0.4020(7) 0.026(4) Uani 1 1 d . . . . .
H11C H 0.7029 0.3721 0.3851 0.031 Uiso 1 1 calc R U . . .
C3B C 0.8911(9) 0.2215(16) 0.6832(6) 0.024(4) Uani 1 1 d . . . . .
H3B H 0.9092 0.1616 0.7038 0.029 Uiso 1 1 calc R U . . .
C15D C 0.6566(9) 1.1578(16) 0.1469(6) 0.022(4) Uani 1 1 d . . . . .
C14A C 0.7544(9) 0.6589(16) 0.7656(6) 0.020(4) Uani 1 1 d . . . . .
C5B C 0.6424(10) 0.2491(16) 0.6530(6) 0.024(4) Uani 1 1 d . . . . .
H5B H 0.6726 0.1966 0.6721 0.029 Uiso 1 1 calc R U . . .
C14D C 0.7208(9) 1.1233(14) 0.1761(6) 0.019(4) Uani 1 1 d . . . . .
C14B C 0.7282(8) 0.3690(15) 0.6238(6) 0.018(3) Uani 1 1 d . . . . .
C1D C 0.8999(9) 1.1138(15) 0.2287(6) 0.021(4) Uani 1 1 d . . . . .
H1D H 0.9299 1.0702 0.2517 0.025 Uiso 1 1 calc R U . . .
C01I C 0.6660(10) 0.8180(15) 0.4830(6) 0.023(3) Uani 1 1 d . . . . .
C13C C 0.6925(10) 0.1550(15) 0.5415(6) 0.021(4) Uani 1 1 d . . . . .
C16B C 0.6176(9) 0.4048(16) 0.6001(6) 0.023(3) Uani 1 1 d . . . . .
C18A C 0.8356(10) 1.0239(15) 0.9372(6) 0.023(3) Uani 1 1 d . . . . .
C16D C 0.6107(9) 1.0873(14) 0.1591(5) 0.016(3) Uani 1 1 d . . . . .
C2B C 0.9322(9) 0.2880(17) 0.6656(6) 0.024(4) Uani 1 1 d . . . . .
H2B H 0.9790 0.2728 0.6731 0.028 Uiso 1 1 calc R U . . .
C16C C 0.8746(9) 0.1744(16) 0.5571(6) 0.023(3) Uani 1 1 d . . . . .
C10C C 0.8426(9) 0.5553(17) 0.4494(6) 0.023(4) Uani 1 1 d . . . . .
H10C H 0.8784 0.6026 0.4664 0.028 Uiso 1 1 calc R U . . .
C10B C 0.6423(10) 0.7032(16) 0.4797(6) 0.023(4) Uani 1 1 d . . . . .
H10B H 0.6019 0.6815 0.4577 0.028 Uiso 1 1 calc R U . . .
C1B C 0.9041(11) 0.3743(18) 0.6377(8) 0.036(5) Uani 1 1 d . . . . .
H1B H 0.9332 0.4202 0.6268 0.043 Uiso 1 1 calc R U . . .
C7D C 0.5195(9) 1.1767(16) 0.1069(6) 0.024(4) Uani 1 1 d . . . . .
H7D H 0.4726 1.1868 0.0934 0.028 Uiso 1 1 calc R U . . .
C13B C 0.7969(9) 0.3330(14) 0.6410(5) 0.019(4) Uani 1 1 d . . . . .
C10A C 0.8467(10) 1.0282(17) 0.8966(6) 0.024(4) Uani 1 1 d . . . . .
H10A H 0.8838 1.0707 0.8936 0.029 Uiso 1 1 calc R U . . .
C12D C 0.7099(9) 0.6526(16) 0.2791(6) 0.022(4) Uani 1 1 d . . . . .
H12D H 0.7205 0.5729 0.2787 0.026 Uiso 1 1 calc R U . . .
C15A C 0.8161(11) 0.6036(15) 0.7660(6) 0.024(4) Uani 1 1 d . . . . .
C7B C 0.5267(10) 0.3189(17) 0.6185(7) 0.030(5) Uani 1 1 d . . . . .
H7B H 0.4802 0.3123 0.6156 0.036 Uiso 1 1 calc R U . . .
C2D C 0.9243(9) 1.1981(18) 0.2078(6) 0.027(4) Uani 1 1 d . . . . .
H2D H 0.9714 1.2109 0.2161 0.032 Uiso 1 1 calc R U . . .
C1C C 0.5846(9) 0.2313(17) 0.5045(7) 0.025(4) Uani 1 1 d . . . . .
H1C H 0.5571 0.2855 0.4846 0.030 Uiso 1 1 calc R U . . .
C5D C 0.6321(9) 1.2363(16) 0.1128(6) 0.023(4) Uani 1 1 d . . . . .
H5D H 0.6623 1.2838 0.1036 0.027 Uiso 1 1 calc R U . . .
C6D C 0.5639(9) 1.2453(14) 0.0923(6) 0.022(4) Uani 1 1 d . . . . .
H6D H 0.5469 1.2976 0.0685 0.027 Uiso 1 1 calc R U . . .
C4C C 0.6642(10) 0.0797(17) 0.5646(6) 0.026(4) Uani 1 1 d . . . . .
H4C H 0.6921 0.0302 0.5864 0.031 Uiso 1 1 calc R U . . .
C5C C 0.8479(10) 0.0265(17) 0.6001(7) 0.029(4) Uani 1 1 d . . . . .
H5C H 0.8170 -0.0177 0.6099 0.035 Uiso 1 1 calc R U . . .
C4A C 0.6499(11) 0.5862(16) 0.7051(6) 0.027(4) Uani 1 1 d . . . . .
H4A H 0.6757 0.5354 0.6933 0.032 Uiso 1 1 calc R U . . .
C15C C 0.8256(10) 0.1171(16) 0.5695(6) 0.026(4) Uani 1 1 d . . . . .
C1A C 0.5778(10) 0.7341(16) 0.7378(6) 0.023(4) Uani 1 1 d . . . . .
H1A H 0.5527 0.7875 0.7491 0.028 Uiso 1 1 calc R U . . .
C2A C 0.5432(11) 0.6682(16) 0.7010(6) 0.029(4) Uani 1 1 d . . . . .
H2A H 0.4961 0.6752 0.6876 0.034 Uiso 1 1 calc R U . . .
C3D C 0.8826(10) 1.2647(17) 0.1750(6) 0.025(4) Uani 1 1 d . . . . .
H3D H 0.9001 1.3228 0.1606 0.030 Uiso 1 1 calc R U . . .
C8B C 0.5483(10) 0.4022(17) 0.5932(7) 0.027(4) Uani 1 1 d . . . . .
H8B H 0.5180 0.4526 0.5731 0.033 Uiso 1 1 calc R U . . .
C16A C 0.8647(11) 0.6575(17) 0.8001(7) 0.029(5) Uani 1 1 d . . . . .
C12C C 0.7800(12) 0.4753(17) 0.3811(6) 0.031(5) Uani 1 1 d . . . . .
H12C H 0.7727 0.4634 0.3505 0.038 Uiso 1 1 calc R U . . .
C11D C 0.7514(10) 0.7357(16) 0.2680(5) 0.023(4) Uani 1 1 d . . . . .
H11D H 0.7909 0.7124 0.2616 0.028 Uiso 1 1 calc R U . . .
C18C C 0.8284(10) 0.5493(16) 0.4034(7) 0.026(4) Uani 1 1 d . . . . .
C3A C 0.5823(12) 0.5909(19) 0.6847(7) 0.035(5) Uani 1 1 d . . . . .
H3A H 0.5618 0.5431 0.6600 0.042 Uiso 1 1 calc R U . . .
C10D C 0.6412(10) 0.8034(18) 0.2909(6) 0.030(4) Uani 1 1 d . . . . .
H10D H 0.6044 0.8296 0.2999 0.036 Uiso 1 1 calc R U . . .
C18D C 0.6538(9) 0.6870(15) 0.2904(6) 0.023(4) Uani 1 1 d . . . . .
C6B C 0.5718(11) 0.248(2) 0.6471(7) 0.034(5) Uani 1 1 d . . . . .
H6B H 0.5553 0.1947 0.6639 0.041 Uiso 1 1 calc R U . . .
C5A C 0.8334(11) 0.5175(16) 0.7412(7) 0.029(5) Uani 1 1 d . . . . .
H5A H 0.8005 0.4800 0.7178 0.035 Uiso 1 1 calc R U . . .
C7A C 0.9485(13) 0.5430(18) 0.7864(8) 0.040(6) Uani 1 1 d . . . . .
H7A H 0.9942 0.5203 0.7929 0.048 Uiso 1 1 calc R U . . .
C6C C 0.9174(13) 0.003(2) 0.6156(7) 0.043(6) Uani 1 1 d . . . . .
H6C H 0.9335 -0.0576 0.6362 0.051 Uiso 1 1 calc R U . . .
C8A C 0.9322(10) 0.6286(17) 0.8110(8) 0.033(5) Uani 1 1 d . . . . .
H8A H 0.9654 0.6661 0.8343 0.039 Uiso 1 1 calc R U . . .
C7C C 0.9626(13) 0.068(2) 0.6012(8) 0.046(6) Uani 1 1 d . . . . .
H7C H 1.0093 0.0524 0.6132 0.055 Uiso 1 1 calc R U . . .
C6A C 0.9006(13) 0.4888(18) 0.7524(9) 0.042(6) Uani 1 1 d . . . . .
H6A H 0.9143 0.4300 0.7362 0.050 Uiso 1 1 calc R U . . .
C8C C 0.9419(12) 0.154(2) 0.5702(7) 0.042(6) Uani 1 1 d . . . . .
H8C H 0.9721 0.1952 0.5589 0.050 Uiso 1 1 calc R U . . .
C3C C 0.5970(10) 0.0768(18) 0.5560(6) 0.028(4) Uani 1 1 d . . . . .
H3C H 0.5773 0.0212 0.5702 0.034 Uiso 1 1 calc R U . . .
C2C C 0.5564(10) 0.1550(18) 0.5265(6) 0.028(4) Uani 1 1 d . . . . .
H2C H 0.5092 0.1554 0.5216 0.034 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
Pt1D Cl1D 2.387(4) . ?
Pt1D N2D 2.027(14) . ?
Pt1D N1D 2.067(15) . ?
Pt1D C17D 1.967(18) . ?
Pt1A Cl1A 2.368(4) . ?
Pt1A N2A 2.024(15) . ?
Pt1A N1A 2.030(16) . ?
Pt1A C17A 1.919(16) . ?
Pt1B Cl1B 2.375(4) . ?
Pt1B N1B 2.051(14) . ?
Pt1B N2B 2.020(13) . ?
Pt1B C17B 1.953(18) . ?
Pt1C Cl1C 2.385(4) . ?
Pt1C N2C 2.045(14) . ?
Pt1C N1C 2.067(14) . ?
Pt1C C17C 1.92(2) . ?
I1A C18A 2.099(18) . ?
I1B C01I 2.092(18) . ?
I1C C18C 2.080(17) . ?
I1D C18D 2.065(18) . ?
O1B C17B 1.36(2) . ?
O1B C16B 1.37(2) . ?
N2D C9D 1.35(2) . ?
N2D C11D 1.37(2) . ?
O1C C17C 1.42(2) . ?
O1C C16C 1.46(2) . ?
N2C C9C 1.34(2) . ?
N2C C11C 1.31(2) . ?
N1B C1B 1.32(3) . ?
N1B C13B 1.41(2) . ?
O1A C17A 1.37(2) . ?
O1A C16A 1.37(2) . ?
N1C C13C 1.38(2) . ?
N1C C1C 1.34(2) . ?
N2B C9B 1.35(2) . ?
N2B C11B 1.38(2) . ?
N2A C9A 1.31(2) . ?
N2A C11A 1.36(2) . ?
O1D C17D 1.34(2) . ?
O1D C16D 1.36(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.45(3) . ?
N1D C13D 1.37(2) . ?
N1D C1D 1.35(2) . ?
N1A C13A 1.40(2) . ?
N1A C1A 1.36(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.38(3) . ?
C17B C14B 1.37(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.40(2) . ?
C17A C14A 1.39(2) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.47(2) . ?
C17C C14C 1.37(3) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.41(3) . ?
C12A C18A 1.35(3) . ?
C17D C14D 1.35(2) . ?
C11A H11A 0.9500 . ?
C9D H9D 0.9500 . ?
C9D C10D 1.35(3) . ?
C13A C14A 1.46(3) . ?
C13A C4A 1.37(2) . ?
C15B C5B 1.41(2) . ?
C15B C14B 1.46(2) . ?
C15B C16B 1.38(3) . ?
C12B H12B 0.9500 . ?
C12B C01I 1.38(2) . ?
C4D H4D 0.9500 . ?
C4D C13D 1.39(3) . ?
C4D C3D 1.41(3) . ?
C14C C13C 1.43(3) . ?
C14C C15C 1.45(3) . ?
C13D C14D 1.43(3) . ?
C8D H8D 0.9500 . ?
C8D C16D 1.41(2) . ?
C8D C7D 1.37(3) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.36(3) . ?
C4B C13B 1.37(3) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.39(3) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.39(3) . ?
C15D C14D 1.44(2) . ?
C15D C16D 1.40(3) . ?
C15D C5D 1.39(3) . ?
C14A C15A 1.44(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.43(3) . ?
C14B C13B 1.43(2) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.37(2) . ?
C01I C10B 1.41(2) . ?
C13C C4C 1.39(2) . ?
C16B C8B 1.40(3) . ?
C18A C10A 1.38(3) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.35(3) . ?
C16C C15C 1.38(3) . ?
C16C C8C 1.36(3) . ?
C10C H10C 0.9500 . ?
C10C C18C 1.40(3) . ?
C10B H10B 0.9500 . ?
C1B H1B 0.9500 . ?
C7D H7D 0.9500 . ?
C7D C6D 1.40(3) . ?
C10A H10A 0.9500 . ?
C12D H12D 0.9500 . ?
C12D C11D 1.41(3) . ?
C12D C18D 1.39(3) . ?
C15A C16A 1.38(3) . ?
C15A C5A 1.39(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.42(3) . ?
C7B C6B 1.37(3) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.37(3) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.37(3) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.38(2) . ?
C6D H6D 0.9500 . ?
C4C H4C 0.9500 . ?
C4C C3C 1.35(3) . ?
C5C H5C 0.9500 . ?
C5C C15C 1.41(3) . ?
C5C C6C 1.41(3) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.36(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.40(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.41(3) . ?
C3D H3D 0.9500 . ?
C8B H8B 0.9500 . ?
C16A C8A 1.39(3) . ?
C12C H12C 0.9500 . ?
C12C C18C 1.35(3) . ?
C11D H11D 0.9500 . ?
C3A H3A 0.9500 . ?
C10D H10D 0.9500 . ?
C10D C18D 1.38(3) . ?
C6B H6B 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.38(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.37(3) . ?
C7A C6A 1.38(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.39(4) . ?
C8A H8A 0.9500 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.37(3) . ?
C6A H6A 0.9500 . ?
C8C H8C 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C2C 1.39(3) . ?
C2C H2C 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
N2D Pt1D Cl1D 91.2(4) . . ?
N2D Pt1D N1D 173.5(6) . . ?
N1D Pt1D Cl1D 95.2(4) . . ?
C17D Pt1D Cl1D 174.0(5) . . ?
C17D Pt1D N2D 94.5(7) . . ?
C17D Pt1D N1D 79.1(7) . . ?
N2A Pt1A Cl1A 89.5(4) . . ?
N2A Pt1A N1A 174.3(6) . . ?
N1A Pt1A Cl1A 96.1(4) . . ?
C17A Pt1A Cl1A 175.0(5) . . ?
C17A Pt1A N2A 94.9(7) . . ?
C17A Pt1A N1A 79.6(7) . . ?
N1B Pt1B Cl1B 93.8(4) . . ?
N2B Pt1B Cl1B 90.1(4) . . ?
N2B Pt1B N1B 176.0(6) . . ?
C17B Pt1B Cl1B 174.3(5) . . ?
C17B Pt1B N1B 80.6(6) . . ?
C17B Pt1B N2B 95.5(6) . . ?
N2C Pt1C Cl1C 88.8(4) . . ?
N2C Pt1C N1C 175.0(6) . . ?
N1C Pt1C Cl1C 95.9(4) . . ?
C17C Pt1C Cl1C 174.1(6) . . ?
C17C Pt1C N2C 96.7(7) . . ?
C17C Pt1C N1C 78.5(7) . . ?
C17B O1B C16B 106.2(13) . . ?
C9D N2D Pt1D 121.5(13) . . ?
C9D N2D C11D 118.7(17) . . ?
C11D N2D Pt1D 119.8(12) . . ?
C17C O1C C16C 105.1(13) . . ?
C9C N2C Pt1C 114.4(12) . . ?
C11C N2C Pt1C 120.7(13) . . ?
C11C N2C C9C 124.8(17) . . ?
C1B N1B Pt1B 128.6(14) . . ?
C1B N1B C13B 117.3(16) . . ?
C13B N1B Pt1B 114.2(11) . . ?
C17A O1A C16A 107.3(15) . . ?
C13C N1C Pt1C 114.4(11) . . ?
C1C N1C Pt1C 124.3(13) . . ?
C1C N1C C13C 121.3(16) . . ?
C9B N2B Pt1B 120.9(11) . . ?
C9B N2B C11B 118.9(14) . . ?
C11B N2B Pt1B 120.2(11) . . ?
C9A N2A Pt1A 116.1(13) . . ?
C9A N2A C11A 123.4(17) . . ?
C11A N2A Pt1A 120.5(13) . . ?
C17D O1D C16D 106.7(13) . . ?
N2A C9A H9A 121.8 . . ?
N2A C9A C10A 116.3(17) . . ?
C10A C9A H9A 121.8 . . ?
C13D N1D Pt1D 114.5(11) . . ?
C1D N1D Pt1D 125.0(12) . . ?
C1D N1D C13D 120.5(15) . . ?
C13A N1A Pt1A 116.3(12) . . ?
C1A N1A Pt1A 125.2(12) . . ?
C1A N1A C13A 118.6(16) . . ?
N2B C9B H9B 118.4 . . ?
N2B C9B C10B 123.2(16) . . ?
C10B C9B H9B 118.4 . . ?
O1B C17B Pt1B 132.6(12) . . ?
O1B C17B C14B 111.5(15) . . ?
C14B C17B Pt1B 116.0(12) . . ?
N2B C11B H11B 119.7 . . ?
N2B C11B C12B 120.5(16) . . ?
C12B C11B H11B 119.7 . . ?
O1A C17A Pt1A 132.0(12) . . ?
O1A C17A C14A 109.1(14) . . ?
C14A C17A Pt1A 118.9(13) . . ?
N2C C9C H9C 122.2 . . ?
N2C C9C C10C 115.5(17) . . ?
C10C C9C H9C 122.2 . . ?
O1C C17C Pt1C 129.8(13) . . ?
C14C C17C Pt1C 120.0(15) . . ?
C14C C17C O1C 110.2(16) . . ?
C11A C12A H12A 120.4 . . ?
C18A C12A H12A 120.4 . . ?
C18A C12A C11A 119.2(17) . . ?
O1D C17D Pt1D 131.3(12) . . ?
O1D C17D C14D 111.7(16) . . ?
C14D C17D Pt1D 116.9(14) . . ?
N2A C11A C12A 120.3(17) . . ?
N2A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
N2D C9D H9D 118.7 . . ?
N2D C9D C10D 122.7(19) . . ?
C10D C9D H9D 118.7 . . ?
N1A C13A C14A 111.2(14) . . ?
C4A C13A N1A 118.2(17) . . ?
C4A C13A C14A 130.5(17) . . ?
C5B C15B C14B 135.7(19) . . ?
C16B C15B C5B 119.9(17) . . ?
C16B C15B C14B 104.4(16) . . ?
C11B C12B H12B 120.2 . . ?
C01I C12B C11B 119.5(16) . . ?
C01I C12B H12B 120.2 . . ?
C13D C4D H4D 120.4 . . ?
C13D C4D C3D 119.1(18) . . ?
C3D C4D H4D 120.4 . . ?
C17C C14C C13C 113.7(16) . . ?
C17C C14C C15C 108.2(17) . . ?
C13C C14C C15C 138.0(17) . . ?
N1D C13D C4D 120.5(16) . . ?
N1D C13D C14D 113.3(15) . . ?
C4D C13D C14D 126.1(17) . . ?
C16D C8D H8D 122.2 . . ?
C7D C8D H8D 122.2 . . ?
C7D C8D C16D 115.6(17) . . ?
C3B C4B H4B 119.1 . . ?
C3B C4B C13B 121.9(18) . . ?
C13B C4B H4B 119.1 . . ?
N2C C11C H11C 120.1 . . ?
N2C C11C C12C 119.7(18) . . ?
C12C C11C H11C 120.1 . . ?
C4B C3B H3B 121.0 . . ?
C4B C3B C2B 118.0(17) . . ?
C2B C3B H3B 121.0 . . ?
C16D C15D C14D 103.9(16) . . ?
C5D C15D C14D 137.5(18) . . ?
C5D C15D C16D 118.6(16) . . ?
C17A C14A C13A 113.9(15) . . ?
C17A C14A C15A 107.7(16) . . ?
C15A C14A C13A 138.3(17) . . ?
C15B C5B H5B 122.4 . . ?
C15B C5B C6B 115.2(18) . . ?
C6B C5B H5B 122.4 . . ?
C17D C14D C13D 116.0(16) . . ?
C17D C14D C15D 106.9(17) . . ?
C13D C14D C15D 137.0(17) . . ?
C17B C14B C15B 106.2(16) . . ?
C17B C14B C13B 117.1(16) . . ?
C13B C14B C15B 136.7(17) . . ?
N1D C1D H1D 120.0 . . ?
N1D C1D C2D 120.1(16) . . ?
C2D C1D H1D 120.0 . . ?
C12B C01I I1B 121.0(13) . . ?
C12B C01I C10B 120.0(17) . . ?
C10B C01I I1B 119.0(13) . . ?
N1C C13C C14C 113.2(15) . . ?
N1C C13C C4C 118.8(18) . . ?
C4C C13C C14C 127.9(18) . . ?
O1B C16B C15B 111.8(15) . . ?
O1B C16B C8B 123.0(18) . . ?
C15B C16B C8B 125.2(18) . . ?
C12A C18A I1A 120.4(14) . . ?
C12A C18A C10A 119.4(17) . . ?
C10A C18A I1A 119.8(14) . . ?
O1D C16D C8D 126.3(15) . . ?
O1D C16D C15D 110.7(15) . . ?
C15D C16D C8D 122.9(16) . . ?
C3B C2B H2B 120.8 . . ?
C1B C2B C3B 118.5(18) . . ?
C1B C2B H2B 120.8 . . ?
C15C C16C O1C 109.4(16) . . ?
C8C C16C O1C 122.2(18) . . ?
C8C C16C C15C 128(2) . . ?
C9C C10C H10C 119.9 . . ?
C18C C10C C9C 120.2(17) . . ?
C18C C10C H10C 119.9 . . ?
C9B C10B C01I 117.8(17) . . ?
C9B C10B H10B 121.1 . . ?
C01I C10B H10B 121.1 . . ?
N1B C1B C2B 125(2) . . ?
N1B C1B H1B 117.3 . . ?
C2B C1B H1B 117.3 . . ?
C8D C7D H7D 118.4 . . ?
C8D C7D C6D 123.2(17) . . ?
C6D C7D H7D 118.4 . . ?
N1B C13B C14B 112.0(15) . . ?
C4B C13B N1B 119.0(17) . . ?
C4B C13B C14B 128.9(17) . . ?
C9A C10A H10A 119.5 . . ?
C18A C10A C9A 121.0(17) . . ?
C18A C10A H10A 119.5 . . ?
C11D C12D H12D 119.9 . . ?
C18D C12D H12D 119.9 . . ?
C18D C12D C11D 120.1(18) . . ?
C16A C15A C14A 104.3(15) . . ?
C16A C15A C5A 120.9(19) . . ?
C5A C15A C14A 135(2) . . ?
C8B C7B H7B 119.6 . . ?
C6B C7B H7B 119.6 . . ?
C6B C7B C8B 120.8(19) . . ?
C1D C2D H2D 119.1 . . ?
C1D C2D C3D 121.8(18) . . ?
C3D C2D H2D 119.1 . . ?
N1C C1C H1C 120.1 . . ?
N1C C1C C2C 119.8(19) . . ?
C2C C1C H1C 120.1 . . ?
C15D C5D H5D 120.0 . . ?
C6D C5D C15D 120.0(17) . . ?
C6D C5D H5D 120.0 . . ?
C7D C6D H6D 120.2 . . ?
C5D C6D C7D 119.5(16) . . ?
C5D C6D H6D 120.2 . . ?
C13C C4C H4C 120.1 . . ?
C3C C4C C13C 119.9(19) . . ?
C3C C4C H4C 120.1 . . ?
C15C C5C H5C 120.9 . . ?
C15C C5C C6C 118(2) . . ?
C6C C5C H5C 120.9 . . ?
C13A C4A H4A 118.0 . . ?
C3A C4A C13A 123.9(19) . . ?
C3A C4A H4A 118.0 . . ?
C16C C15C C14C 107.0(17) . . ?
C16C C15C C5C 116.1(19) . . ?
C5C C15C C14C 136.9(19) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 123.9(18) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 121.8 . . ?
C1A C2A C3A 116(2) . . ?
C3A C2A H2A 121.8 . . ?
C4D C3D H3D 121.0 . . ?
C2D C3D C4D 117.9(17) . . ?
C2D C3D H3D 121.0 . . ?
C16B C8B C7B 115.0(19) . . ?
C16B C8B H8B 122.5 . . ?
C7B C8B H8B 122.5 . . ?
O1A C16A C15A 111.5(17) . . ?
O1A C16A C8A 126(2) . . ?
C15A C16A C8A 122.1(19) . . ?
C11C C12C H12C 119.1 . . ?
C18C C12C C11C 121.7(17) . . ?
C18C C12C H12C 119.1 . . ?
N2D C11D C12D 119.8(18) . . ?
N2D C11D H11D 120.1 . . ?
C12D C11D H11D 120.1 . . ?
C10C C18C I1C 120.2(14) . . ?
C12C C18C I1C 122.2(14) . . ?
C12C C18C C10C 117.5(16) . . ?
C4A C3A C2A 118.9(18) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C9D C10D H10D 119.5 . . ?
C9D C10D C18D 120.9(19) . . ?
C18D C10D H10D 119.5 . . ?
C12D C18D I1D 119.4(13) . . ?
C10D C18D I1D 122.9(15) . . ?
C10D C18D C12D 117.7(18) . . ?
C5B C6B H6B 118.1 . . ?
C7B C6B C5B 123.9(19) . . ?
C7B C6B H6B 118.1 . . ?
C15A C5A H5A 121.7 . . ?
C6A C5A C15A 117(2) . . ?
C6A C5A H5A 121.7 . . ?
C8A C7A H7A 119.0 . . ?
C8A C7A C6A 122(2) . . ?
C6A C7A H7A 119.0 . . ?
C5C C6C H6C 119.6 . . ?
C7C C6C C5C 121(2) . . ?
C7C C6C H6C 119.6 . . ?
C16A C8A H8A 121.8 . . ?
C7A C8A C16A 116(2) . . ?
C7A C8A H8A 121.8 . . ?
C6C C7C H7C 119.0 . . ?
C8C C7C C6C 122(2) . . ?
C8C C7C H7C 118.9 . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A C5A 122(2) . . ?
C7A C6A H6A 119.0 . . ?
C16C C8C C7C 115(2) . . ?
C16C C8C H8C 122.7 . . ?
C7C C8C H8C 122.7 . . ?
C4C C3C H3C 119.9 . . ?
C4C C3C C2C 120.1(17) . . ?
C2C C3C H3C 119.9 . . ?
C1C C2C C3C 119.8(19) . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C H2C 120.1 . . ?

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
Pt1D N2D C9D C10D 175.9(15) . . . . ?
Pt1D N2D C11D C12D -173.7(13) . . . . ?
Pt1D N1D C13D C4D -179.3(13) . . . . ?
Pt1D N1D C13D C14D -3.1(18) . . . . ?
Pt1D N1D C1D C2D 179.5(14) . . . . ?
Pt1D C17D C14D C13D -5(2) . . . . ?
Pt1D C17D C14D C15D 177.7(11) . . . . ?
Pt1A N2A C9A C10A -178.2(12) . . . . ?
Pt1A N2A C11A C12A -179.6(13) . . . . ?
Pt1A N1A C13A C14A -4.0(17) . . . . ?
Pt1A N1A C13A C4A 178.8(12) . . . . ?
Pt1A N1A C1A C2A -178.1(14) . . . . ?
Pt1A C17A C14A C13A 2(2) . . . . ?
Pt1A C17A C14A C15A -174.4(11) . . . . ?
Pt1B N1B C1B C2B -179.6(16) . . . . ?
Pt1B N1B C13B C4B -179.4(13) . . . . ?
Pt1B N1B C13B C14B 0.6(17) . . . . ?
Pt1B N2B C9B C10B -178.6(14) . . . . ?
Pt1B N2B C11B C12B -178.8(12) . . . . ?
Pt1B C17B C14B C15B 177.8(11) . . . . ?
Pt1B C17B C14B C13B -4(2) . . . . ?
Pt1C N2C C9C C10C -179.7(12) . . . . ?
Pt1C N2C C11C C12C -178.0(14) . . . . ?
Pt1C N1C C13C C14C 3.5(18) . . . . ?
Pt1C N1C C13C C4C -176.8(13) . . . . ?
Pt1C N1C C1C C2C 175.0(14) . . . . ?
Pt1C C17C C14C C13C -2(2) . . . . ?
Pt1C C17C C14C C15C 177.1(12) . . . . ?
I1A C18A C10A C9A -179.9(13) . . . . ?
I1B C01I C10B C9B 179.6(14) . . . . ?
O1B C17B C14B C15B -1(2) . . . . ?
O1B C17B C14B C13B 177.0(14) . . . . ?
O1B C16B C8B C7B 179.9(15) . . . . ?
N2D C9D C10D C18D -2(3) . . . . ?
O1C C17C C14C C13C 179.8(14) . . . . ?
O1C C17C C14C C15C -1(2) . . . . ?
O1C C16C C15C C14C -3.6(19) . . . . ?
O1C C16C C15C C5C 174.5(15) . . . . ?
O1C C16C C8C C7C -176.1(18) . . . . ?
N2C C9C C10C C18C 3(3) . . . . ?
N2C C11C C12C C18C -8(3) . . . . ?
O1A C17A C14A C13A 179.3(14) . . . . ?
O1A C17A C14A C15A 3.1(19) . . . . ?
O1A C16A C8A C7A 177.5(18) . . . . ?
N1C C13C C4C C3C 3(3) . . . . ?
N1C C1C C2C C3C 1(3) . . . . ?
N2B C9B C10B C01I -1(3) . . . . ?
N2B C11B C12B C01I -4(3) . . . . ?
N2A C9A C10A C18A -7(3) . . . . ?
O1D C17D C14D C13D 175.1(14) . . . . ?
O1D C17D C14D C15D -2.4(19) . . . . ?
C9A N2A C11A C12A -2(3) . . . . ?
N1D C13D C14D C17D 5(2) . . . . ?
N1D C13D C14D C15D -178.4(19) . . . . ?
N1D C1D C2D C3D 1(3) . . . . ?
N1A C13A C14A C17A 2(2) . . . . ?
N1A C13A C14A C15A 176.1(19) . . . . ?
N1A C13A C4A C3A -1(3) . . . . ?
N1A C1A C2A C3A -1(3) . . . . ?
C9B N2B C11B C12B 3(3) . . . . ?
C17B O1B C16B C15B -1.0(19) . . . . ?
C17B O1B C16B C8B 179.5(16) . . . . ?
C17B C14B C13B N1B 2(2) . . . . ?
C17B C14B C13B C4B -177.9(17) . . . . ?
C11B N2B C9B C10B 0(3) . . . . ?
C11B C12B C01I I1B -177.1(13) . . . . ?
C11B C12B C01I C10B 2(3) . . . . ?
C17A O1A C16A C15A -0.6(19) . . . . ?
C17A O1A C16A C8A -178.6(18) . . . . ?
C17A C14A C15A C16A -3.3(19) . . . . ?
C17A C14A C15A C5A 177.3(19) . . . . ?
C9C N2C C11C C12C 7(3) . . . . ?
C9C C10C C18C I1C 179.6(13) . . . . ?
C9C C10C C18C C12C -4(3) . . . . ?
C17C O1C C16C C15C 3.0(18) . . . . ?
C17C O1C C16C C8C 177.1(18) . . . . ?
C17C C14C C13C N1C -1(2) . . . . ?
C17C C14C C13C C4C 179.3(17) . . . . ?
C17C C14C C15C C16C 3(2) . . . . ?
C17C C14C C15C C5C -175(2) . . . . ?
C12A C18A C10A C9A 7(3) . . . . ?
C17D O1D C16D C8D -178.6(16) . . . . ?
C17D O1D C16D C15D -2.8(17) . . . . ?
C11A N2A C9A C10A 4(3) . . . . ?
C11A C12A C18A I1A -177.7(14) . . . . ?
C11A C12A C18A C10A -5(3) . . . . ?
C9D N2D C11D C12D 4(3) . . . . ?
C9D C10D C18D I1D -179.6(15) . . . . ?
C9D C10D C18D C12D 3(3) . . . . ?
C13A N1A C1A C2A 2(3) . . . . ?
C13A C14A C15A C16A -178(2) . . . . ?
C13A C14A C15A C5A 3(4) . . . . ?
C13A C4A C3A C2A 2(3) . . . . ?
C15B C5B C6B C7B 3(3) . . . . ?
C15B C14B C13B N1B 179.6(19) . . . . ?
C15B C14B C13B C4B 0(3) . . . . ?
C15B C16B C8B C7B 0(3) . . . . ?
C12B C01I C10B C9B 0(3) . . . . ?
C4D C13D C14D C17D -178.9(17) . . . . ?
C4D C13D C14D C15D -2(3) . . . . ?
C14C C13C C4C C3C -177.8(18) . . . . ?
C13D N1D C1D C2D -3(3) . . . . ?
C13D C4D C3D C2D 0(3) . . . . ?
C8D C7D C6D C5D -3(3) . . . . ?
C4B C3B C2B C1B 2(3) . . . . ?
C11C N2C C9C C10C -5(3) . . . . ?
C11C C12C C18C I1C -177.2(15) . . . . ?
C11C C12C C18C C10C 7(3) . . . . ?
C3B C4B C13B N1B 0(3) . . . . ?
C3B C4B C13B C14B 179.8(18) . . . . ?
C3B C2B C1B N1B -2(3) . . . . ?
C15D C5D C6D C7D 2(3) . . . . ?
C14A C13A C4A C3A -177.0(19) . . . . ?
C14A C15A C16A O1A 2.4(19) . . . . ?
C14A C15A C16A C8A -179.4(17) . . . . ?
C14A C15A C5A C6A 179.5(19) . . . . ?
C5B C15B C14B C17B 179(2) . . . . ?
C5B C15B C14B C13B 2(4) . . . . ?
C5B C15B C16B O1B -178.7(15) . . . . ?
C5B C15B C16B C8B 1(3) . . . . ?
C14D C15D C16D O1D 1.4(18) . . . . ?
C14D C15D C16D C8D 177.3(15) . . . . ?
C14D C15D C5D C6D -179(2) . . . . ?
C14B C15B C5B C6B 179.2(19) . . . . ?
C14B C15B C16B O1B 0.2(19) . . . . ?
C14B C15B C16B C8B 179.7(17) . . . . ?
C1D N1D C13D C4D 3(2) . . . . ?
C1D N1D C13D C14D 179.3(16) . . . . ?
C1D C2D C3D C4D 0(3) . . . . ?
C13C N1C C1C C2C -3(3) . . . . ?
C13C C14C C15C C16C -178(2) . . . . ?
C13C C14C C15C C5C 4(4) . . . . ?
C13C C4C C3C C2C -5(3) . . . . ?
C16B O1B C17B Pt1B -177.5(13) . . . . ?
C16B O1B C17B C14B 1.4(19) . . . . ?
C16B C15B C5B C6B -2(3) . . . . ?
C16B C15B C14B C17B 0.6(19) . . . . ?
C16B C15B C14B C13B -177(2) . . . . ?
C18A C12A C11A N2A 2(3) . . . . ?
C16D O1D C17D Pt1D -176.8(12) . . . . ?
C16D O1D C17D C14D 3.2(18) . . . . ?
C16D C8D C7D C6D 1(3) . . . . ?
C16D C15D C14D C17D 0.5(18) . . . . ?
C16D C15D C14D C13D -176.1(19) . . . . ?
C16D C15D C5D C6D 1(3) . . . . ?
C16C O1C C17C Pt1C -179.0(13) . . . . ?
C16C O1C C17C C14C -1.2(18) . . . . ?
C1B N1B C13B C4B 0(2) . . . . ?
C1B N1B C13B C14B -179.6(16) . . . . ?
C7D C8D C16D O1D 176.7(15) . . . . ?
C7D C8D C16D C15D 2(2) . . . . ?
C13B N1B C1B C2B 1(3) . . . . ?
C13B C4B C3B C2B -1(3) . . . . ?
C15A C16A C8A C7A 0(3) . . . . ?
C15A C5A C6A C7A 0(3) . . . . ?
C1C N1C C13C C14C -178.3(16) . . . . ?
C1C N1C C13C C4C 1(2) . . . . ?
C5D C15D C14D C17D -179(2) . . . . ?
C5D C15D C14D C13D 4(4) . . . . ?
C5D C15D C16D O1D -178.8(15) . . . . ?
C5D C15D C16D C8D -3(3) . . . . ?
C4C C3C C2C C1C 3(3) . . . . ?
C5C C6C C7C C8C -3(4) . . . . ?
C4A C13A C14A C17A 178.3(17) . . . . ?
C4A C13A C14A C15A -7(3) . . . . ?
C15C C14C C13C N1C -180.0(19) . . . . ?
C15C C14C C13C C4C 0(3) . . . . ?
C15C C16C C8C C7C -3(3) . . . . ?
C15C C5C C6C C7C 0(3) . . . . ?
C1A N1A C13A C14A 175.9(15) . . . . ?
C1A N1A C13A C4A -1(2) . . . . ?
C1A C2A C3A C4A -1(3) . . . . ?
C3D C4D C13D N1D -1(3) . . . . ?
C3D C4D C13D C14D -177.0(17) . . . . ?
C8B C7B C6B C5B -2(3) . . . . ?
C16A O1A C17A Pt1A 175.5(13) . . . . ?
C16A O1A C17A C14A -1.6(19) . . . . ?
C16A C15A C5A C6A 0(3) . . . . ?
C11D N2D C9D C10D -2(3) . . . . ?
C11D C12D C18D I1D -178.2(13) . . . . ?
C11D C12D C18D C10D -1(3) . . . . ?
C18D C12D C11D N2D -3(3) . . . . ?
C6B C7B C8B C16B 0(3) . . . . ?
C5A C15A C16A O1A -178.1(15) . . . . ?
C5A C15A C16A C8A 0(3) . . . . ?
C6C C5C C15C C14C 178(2) . . . . ?
C6C C5C C15C C16C 1(3) . . . . ?
C6C C7C C8C C16C 4(4) . . . . ?
C8A C7A C6A C5A 0(3) . . . . ?
C6A C7A C8A C16A 0(3) . . . . ?
C8C C16C C15C C14C -177(2) . . . . ?
C8C C16C C15C C5C 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT213_10285-12257_pt10_mask075 
;
PROBLEM: Atom C13A            has ADP max/min Ratio .....        7.3 prolat
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT601_10285-12257_pt10_mask075 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        209 Ang**3
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT971_10285-12257_pt10_mask075 
;
PROBLEM: Check Calcd Resid. Dens.  3.28Ang From C18C           13.94 eA-3  
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10285-13404_pt29
_database_code_depnum_ccdc_archive 'CCDC 2256851'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 I2 N2 Pt'
_chemical_formula_sum            'C16 H12 I2 N2 Pt'
_chemical_formula_weight         681.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt N2 I2 C16'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 '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           62
_space_group_name_H-M_alt        'P c m n'
_space_group_name_Hall           '-P 2n 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   10.2865(2)
_cell_length_b                   23.5155(7)
_cell_length_c                   20.9909(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5077.5(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    43909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0800
_cell_measurement_theta_min      2.8900
_shelx_estimated_absorpt_T_max   0.413
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    11.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.993
_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       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            132557
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -62.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   40.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00   17.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000 -180.0000 115

#__ type_ start__ end____ width___ exp.time_
  5 omega  -91.00   -7.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -60.00  -35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   -7.00   18.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   85.0000 -156.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   46.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   -9.00   19.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -57.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega -102.00  -32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  178.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega  -94.00   -4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega -102.00  -32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  178.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega  -94.00   -4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega  -41.00    8.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -85.0000   84.0000 49

#__ type_ start__ end____ width___ exp.time_
 15 omega  -25.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   -7.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   85.0000 -156.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega  -94.00   -4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 18 omega    1.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   38.0000  150.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0442378000
_diffrn_orient_matrix_UB_12      -0.0217276000
_diffrn_orient_matrix_UB_13      -0.0088472000
_diffrn_orient_matrix_UB_21      0.0516086000
_diffrn_orient_matrix_UB_22      0.0156290000
_diffrn_orient_matrix_UB_23      0.0140147000
_diffrn_orient_matrix_UB_31      -0.0112978000
_diffrn_orient_matrix_UB_32      -0.0139729000
_diffrn_orient_matrix_UB_33      0.0294366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7331
_reflns_number_total             7533
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.260
_refine_diff_density_min         -4.517
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7533
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.399
_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)+420.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C13A-C12A = C15A-C16A
 1.36 with sigma of 0.02
 C16A-C14A = C13A-C14A
 1.36 with sigma of 0.02
 N2A-C12A
 1.38 with sigma of 0.02
3. Rigid bond restraints
 N2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2B) = Uanis(C2A)
Uanis(C8A) = Uanis(C8B)
Uanis(C11B) = Uanis(C11A)
Uanis(C9B) = Uanis(C9A)
Uanis(C10B) = Uanis(C10A)
Uanis(N2B) = Uanis(N2A)
Uanis(C13A) = Uanis(C16A)
Uanis(C16A) = Uanis(C13A)
Uanis(C12A) = Uanis(C15A)
Uanis(C2B) = Uanis(C4B)
Uanis(N1B) = Uanis(N1A)
Uanis(C3B) = Uanis(C14A)
Uanis(C5B) = Uanis(C5A)
Uanis(C15A) = Uanis(C12A)
Uanis(C12B) = Uanis(C15A) = Uanis(C12A)
Uanis(C13B) = Uanis(C16A) = Uanis(C13A)
Uanis(C11A) = Uanis(C8A)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C1B(H1B), C2B(H2B),
  C3B(H3B), C4B(H4B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1A Pt 0.04717(5) 0.07527(2) 0.33079(2) 0.01490(12) Uani 1 1 d . . . . .
I1A I -0.20097(9) 0.05268(4) 0.36412(4) 0.01846(19) Uani 1 1 d . . . . .
I2A I -0.18428(10) 0.06398(4) 0.02299(4) 0.0206(2) Uani 1 1 d . . . . .
N1A N 0.1278(12) 0.0805(6) 0.4185(6) 0.021(2) Uani 1 1 d . . . A 2
N2A N -0.0186(12) 0.0722(5) 0.2403(5) 0.0169(19) Uani 1 1 d D . . . .
C1A C 0.0665(16) 0.0684(7) 0.4738(7) 0.023(3) Uani 1 1 d . . . . .
H1A H -0.0176 0.0539 0.4726 0.027 Uiso 1 1 calc R U . A 2
C2A C 0.1259(17) 0.0772(7) 0.5321(8) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.0793 0.0710 0.5695 0.031 Uiso 1 1 calc R U . . .
C3A C 0.2532(18) 0.0950(7) 0.5355(8) 0.028(4) Uani 1 1 d . . . . .
H3A H 0.2955 0.0987 0.5744 0.034 Uiso 1 1 calc R U . . .
C4A C 0.3149(16) 0.1069(8) 0.4796(8) 0.028(4) Uani 1 1 d . . . . .
H4A H 0.3992 0.1213 0.4805 0.034 Uiso 1 1 calc R U . . .
C5A C 0.2534(14) 0.0980(6) 0.4202(7) 0.017(2) Uani 1 1 d . . . . .
C6A C 0.3116(15) 0.1076(7) 0.3573(8) 0.021(3) Uani 1 1 d . . . . .
C7A C 0.4427(16) 0.1226(7) 0.3481(9) 0.027(3) Uani 1 1 d . . . . .
H7A H 0.4961 0.1299 0.3829 0.032 Uiso 1 1 calc R U . . .
C8A C 0.4915(16) 0.1262(7) 0.2870(8) 0.0231(18) Uani 1 1 d . . . . .
H8A H 0.5778 0.1363 0.2803 0.028 Uiso 1 1 calc R U . . .
C9A C 0.4108(15) 0.1145(8) 0.2353(9) 0.030(3) Uani 1 1 d . . . . .
H9A H 0.4438 0.1171 0.1942 0.036 Uiso 1 1 calc R U . . .
C10A C 0.2803(16) 0.0988(8) 0.2442(8) 0.025(3) Uani 1 1 d . . . . .
H10A H 0.2284 0.0907 0.2091 0.030 Uiso 1 1 calc R U . . .
C11A C 0.2273(15) 0.0952(7) 0.3058(8) 0.0231(18) Uani 1 1 d . . . . .
C12A C 0.012(2) 0.0286(7) 0.2010(8) 0.042(3) Uani 1 1 d D . . . .
H12A H 0.0651 -0.0005 0.2161 0.051 Uiso 1 1 calc R U . . .
C13A C -0.033(2) 0.0260(7) 0.1398(8) 0.038(3) Uani 1 1 d D . . . .
H13A H -0.0096 -0.0042 0.1137 0.045 Uiso 1 1 calc R U . . .
C14A C -0.1123(14) 0.0679(7) 0.1170(6) 0.022(3) Uani 1 1 d D . . . .
C15A C -0.098(2) 0.1137(8) 0.2175(8) 0.042(3) Uani 1 1 d D . . . .
H15A H -0.1217 0.1434 0.2443 0.051 Uiso 1 1 calc R U . . .
C16A C -0.144(2) 0.1131(7) 0.1560(8) 0.038(3) Uani 1 1 d D . . . .
H16A H -0.1949 0.1427 0.1410 0.045 Uiso 1 1 calc R U . . .
Pt1B Pt 0.39954(7) 0.2500 0.10555(3) 0.01412(15) Uani 1 2 d S T P . .
I1B I 0.63184(12) 0.2500 0.16638(6) 0.0199(3) Uani 1 2 d S T P . .
I2B I 0.76286(12) 0.2500 -0.16980(6) 0.0165(2) Uani 1 2 d S T P . .
N1B N 0.2840(18) 0.2500 0.1837(8) 0.021(2) Uani 1 2 d S T P . .
N2B N 0.5033(18) 0.2500 0.0249(8) 0.0169(19) Uani 1 2 d S T P . .
C1B C 0.322(2) 0.2500 0.2438(10) 0.023(4) Uani 1 2 d S T P . .
H1B H 0.4109 0.2500 0.2519 0.027 Uiso 1 2 calc R U P . .
C2B C 0.238(3) 0.2500 0.2958(11) 0.026(2) Uani 1 2 d S T P . .
H2B H 0.2696 0.2500 0.3374 0.031 Uiso 1 2 calc R U P . .
C3B C 0.107(2) 0.2500 0.2828(10) 0.022(3) Uani 1 2 d S T P . .
H3B H 0.0472 0.2500 0.3160 0.026 Uiso 1 2 calc R U P . .
C4B C 0.064(3) 0.2500 0.2198(11) 0.026(2) Uani 1 2 d S T P . .
H4B H -0.0247 0.2500 0.2113 0.031 Uiso 1 2 calc R U P . .
C5B C 0.152(2) 0.2500 0.1697(10) 0.017(2) Uani 1 2 d S T P . .
C6B C 0.120(2) 0.2500 0.1012(10) 0.026(5) Uani 1 2 d S T P . .
C7B C -0.007(2) 0.2500 0.0785(11) 0.042(8) Uani 1 2 d S T P . .
H7B H -0.0765 0.2500 0.1067 0.051 Uiso 1 2 calc R U P . .
C8B C -0.028(2) 0.2500 0.0131(11) 0.0231(18) Uani 1 2 d S T P . .
H8B H -0.1125 0.2500 -0.0030 0.028 Uiso 1 2 calc R U P . .
C9B C 0.076(2) 0.2500 -0.0271(13) 0.030(3) Uani 1 2 d S T P . .
H9B H 0.0607 0.2500 -0.0708 0.036 Uiso 1 2 calc R U P . .
C10B C 0.205(2) 0.2500 -0.0052(11) 0.025(3) Uani 1 2 d S T P . .
H10B H 0.2737 0.2500 -0.0340 0.030 Uiso 1 2 calc R U P . .
C11B C 0.229(2) 0.2500 0.0605(11) 0.0231(18) Uani 1 2 d S T P . .
C12B C 0.541(2) 0.2032(8) -0.0025(10) 0.042(3) Uani 1 1 d . . . . .
H12B H 0.5190 0.1688 0.0166 0.051 Uiso 1 1 calc R U . . .
C13B C 0.612(2) 0.2020(7) -0.0590(9) 0.038(3) Uani 1 1 d . . . . .
H13B H 0.6303 0.1672 -0.0778 0.045 Uiso 1 1 calc R U . . .
C14B C 0.6538(18) 0.2500 -0.0870(9) 0.012(3) Uiso 1 2 d S . P . .


_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
Pt1A I1A 2.6993(10) . ?
Pt1A N1A 2.022(12) . ?
Pt1A N2A 2.018(12) . ?
Pt1A C11A 1.982(16) . ?
I2A C14A 2.109(13) . ?
N1A C1A 1.352(19) . ?
N1A C5A 1.357(19) . ?
N2A C12A 1.353(14) . ?
N2A C15A 1.36(2) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.38(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.38(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.36(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.41(2) . ?
C5A C6A 1.47(2) . ?
C6A C7A 1.41(2) . ?
C6A C11A 1.42(2) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.38(2) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.39(2) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.40(2) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.41(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.368(17) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.366(16) . ?
C14A C16A 1.380(15) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.373(17) . ?
C16A H16A 0.9300 . ?
Pt1B I1B 2.7094(14) . ?
Pt1B N1B 2.026(18) . ?
Pt1B N2B 2.002(16) . ?
Pt1B C11B 2.00(2) . ?
I2B C14B 2.069(19) . ?
N1B C1B 1.32(3) . ?
N1B C5B 1.39(3) . ?
N2B C12B 1.30(2) . ?
N2B C12B 1.30(2) 8_565 ?
C1B H1B 0.9300 . ?
C1B C2B 1.39(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.38(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.39(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.39(3) . ?
C5B C6B 1.47(3) . ?
C6B C7B 1.39(3) . ?
C6B C11B 1.40(3) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.39(3) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.36(3) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.41(3) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.40(3) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.39(3) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.34(2) . ?
C14B C13B 1.34(2) 8_565 ?

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
N1A Pt1A I1A 99.4(4) . . ?
N2A Pt1A I1A 85.4(3) . . ?
N2A Pt1A N1A 175.1(5) . . ?
C11A Pt1A I1A 177.6(5) . . ?
C11A Pt1A N1A 80.9(6) . . ?
C11A Pt1A N2A 94.2(6) . . ?
C1A N1A Pt1A 125.3(11) . . ?
C1A N1A C5A 119.0(13) . . ?
C5A N1A Pt1A 115.7(10) . . ?
C12A N2A Pt1A 121.5(12) . . ?
C12A N2A C15A 118.0(15) . . ?
C15A N2A Pt1A 120.5(10) . . ?
N1A C1A H1A 119.2 . . ?
N1A C1A C2A 121.5(15) . . ?
C2A C1A H1A 119.2 . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A C1A 120.7(16) . . ?
C3A C2A H2A 119.6 . . ?
C2A C3A H3A 121.3 . . ?
C4A C3A C2A 117.4(15) . . ?
C4A C3A H3A 121.3 . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.3(16) . . ?
C5A C4A H4A 119.3 . . ?
N1A C5A C4A 119.7(14) . . ?
N1A C5A C6A 114.3(13) . . ?
C4A C5A C6A 126.0(15) . . ?
C7A C6A C5A 123.6(15) . . ?
C7A C6A C11A 122.2(16) . . ?
C11A C6A C5A 113.9(14) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A C6A 119.5(15) . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A H8A 120.2 . . ?
C7A C8A C9A 119.7(15) . . ?
C9A C8A H8A 120.2 . . ?
C8A C9A H9A 119.4 . . ?
C8A C9A C10A 121.1(16) . . ?
C10A C9A H9A 119.4 . . ?
C9A C10A H10A 119.7 . . ?
C9A C10A C11A 120.6(15) . . ?
C11A C10A H10A 119.7 . . ?
C6A C11A Pt1A 114.8(12) . . ?
C10A C11A Pt1A 128.3(11) . . ?
C10A C11A C6A 116.9(14) . . ?
N2A C12A H12A 119.1 . . ?
N2A C12A C13A 121.8(18) . . ?
C13A C12A H12A 119.1 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0(16) . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A I2A 120.4(11) . . ?
C13A C14A C16A 119.1(15) . . ?
C16A C14A I2A 120.5(11) . . ?
N2A C15A H15A 119.0 . . ?
N2A C15A C16A 122.0(16) . . ?
C16A C15A H15A 119.0 . . ?
C14A C16A H16A 120.4 . . ?
C15A C16A C14A 119.1(17) . . ?
C15A C16A H16A 120.4 . . ?
N1B Pt1B I1B 97.8(5) . . ?
N2B Pt1B I1B 85.9(5) . . ?
N2B Pt1B N1B 176.3(7) . . ?
C11B Pt1B I1B 179.8(7) . . ?
C11B Pt1B N1B 82.4(9) . . ?
C11B Pt1B N2B 94.0(9) . . ?
C1B N1B Pt1B 126.9(15) . . ?
C1B N1B C5B 119.4(19) . . ?
C5B N1B Pt1B 113.7(13) . . ?
C12B N2B Pt1B 122.1(11) 8_565 . ?
C12B N2B Pt1B 122.1(11) . . ?
C12B N2B C12B 116(2) 8_565 . ?
N1B C1B H1B 117.7 . . ?
N1B C1B C2B 125(2) . . ?
C2B C1B H1B 117.7 . . ?
C1B C2B H2B 121.6 . . ?
C3B C2B C1B 117(2) . . ?
C3B C2B H2B 121.6 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 120(2) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B C3B 121(2) . . ?
C5B C4B H4B 119.6 . . ?
N1B C5B C6B 115.0(18) . . ?
C4B C5B N1B 118(2) . . ?
C4B C5B C6B 127(2) . . ?
C7B C6B C5B 123(2) . . ?
C7B C6B C11B 122(2) . . ?
C11B C6B C5B 115(2) . . ?
C6B C7B H7B 120.4 . . ?
C6B C7B C8B 119(2) . . ?
C8B C7B H7B 120.4 . . ?
C7B C8B H8B 120.4 . . ?
C9B C8B C7B 119(2) . . ?
C9B C8B H8B 120.4 . . ?
C8B C9B H9B 118.7 . . ?
C8B C9B C10B 123(2) . . ?
C10B C9B H9B 118.7 . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B C9B 119(2) . . ?
C11B C10B H10B 120.4 . . ?
C6B C11B Pt1B 114.2(17) . . ?
C10B C11B Pt1B 128.3(18) . . ?
C10B C11B C6B 117(2) . . ?
N2B C12B H12B 118.4 . . ?
N2B C12B C13B 123.3(18) . . ?
C13B C12B H12B 118.4 . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B C12B 121.7(17) . . ?
C14B C13B H13B 119.2 . . ?
C13B C14B I2B 122.9(10) 8_565 . ?
C13B C14B I2B 122.9(10) . . ?
C13B C14B C13B 114(2) . 8_565 ?

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
Pt1A N1A C1A C2A -175.1(13) . . . . ?
Pt1A N1A C5A C4A 175.4(11) . . . . ?
Pt1A N1A C5A C6A -2.9(17) . . . . ?
Pt1A N2A C12A C13A 179.5(15) . . . . ?
Pt1A N2A C15A C16A 179.6(15) . . . . ?
I2A C14A C16A C15A 178.4(15) . . . . ?
N1A C1A C2A C3A -4(3) . . . . ?
N1A C5A C6A C7A -176.0(15) . . . . ?
N1A C5A C6A C11A -1.8(19) . . . . ?
N2A C12A C13A C14A -1(3) . . . . ?
N2A C15A C16A C14A 2(3) . . . . ?
C1A N1A C5A C4A -4(2) . . . . ?
C1A N1A C5A C6A 177.6(14) . . . . ?
C1A C2A C3A C4A 4(3) . . . . ?
C2A C3A C4A C5A -4(3) . . . . ?
C3A C4A C5A N1A 4(2) . . . . ?
C3A C4A C5A C6A -177.9(16) . . . . ?
C4A C5A C6A C7A 6(2) . . . . ?
C4A C5A C6A C11A -180.0(16) . . . . ?
C5A N1A C1A C2A 4(2) . . . . ?
C5A C6A C7A C8A 174.7(15) . . . . ?
C5A C6A C11A Pt1A 5.7(18) . . . . ?
C5A C6A C11A C10A -174.7(15) . . . . ?
C6A C7A C8A C9A -1(3) . . . . ?
C7A C6A C11A Pt1A 180.0(13) . . . . ?
C7A C6A C11A C10A 0(2) . . . . ?
C7A C8A C9A C10A 0(3) . . . . ?
C8A C9A C10A C11A 1(3) . . . . ?
C9A C10A C11A Pt1A 179.0(14) . . . . ?
C9A C10A C11A C6A 0(3) . . . . ?
C11A C6A C7A C8A 1(3) . . . . ?
C12A N2A C15A C16A -2(3) . . . . ?
C12A C13A C14A I2A -179.2(15) . . . . ?
C12A C13A C14A C16A 1(3) . . . . ?
C13A C14A C16A C15A -2(3) . . . . ?
C15A N2A C12A C13A 1(3) . . . . ?
Pt1B N1B C1B C2B 180.000(3) . . . . ?
Pt1B N1B C5B C4B 180.000(2) . . . . ?
Pt1B N1B C5B C6B 0.000(2) . . . . ?
Pt1B N2B C12B C13B 179.2(18) . . . . ?
N1B C1B C2B C3B 0.000(4) . . . . ?
N1B C5B C6B C7B 180.000(2) . . . . ?
N1B C5B C6B C11B 0.000(2) . . . . ?
N2B C12B C13B C14B 4(4) . . . . ?
C1B N1B C5B C4B 0.000(2) . . . . ?
C1B N1B C5B C6B 180.000(2) . . . . ?
C1B C2B C3B C4B 0.000(4) . . . . ?
C2B C3B C4B C5B 0.000(4) . . . . ?
C3B C4B C5B N1B 0.000(3) . . . . ?
C3B C4B C5B C6B 180.000(3) . . . . ?
C4B C5B C6B C7B 0.000(2) . . . . ?
C4B C5B C6B C11B 180.000(2) . . . . ?
C5B N1B C1B C2B 0.000(4) . . . . ?
C5B C6B C7B C8B 180.000(2) . . . . ?
C5B C6B C11B Pt1B 0.000(1) . . . . ?
C5B C6B C11B C10B 180.000(1) . . . . ?
C6B C7B C8B C9B 0.000(1) . . . . ?
C7B C6B C11B Pt1B 180.000(1) . . . . ?
C7B C6B C11B C10B 0.000(1) . . . . ?
C7B C8B C9B C10B 0.000(1) . . . . ?
C8B C9B C10B C11B 0.000(1) . . . . ?
C9B C10B C11B Pt1B 180.0 . . . . ?
C9B C10B C11B C6B 0.000(1) . . . . ?
C11B C6B C7B C8B 0.000(1) . . . . ?
C12B N2B C12B C13B -3(4) 8_565 . . . ?
C12B C13B C14B I2B 178.6(18) . . . . ?
C12B C13B C14B C13B -6(4) . . . 8_565 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_10285-13404_pt29    
;
PROBLEM: Check Calcd Resid. Dens.  1.20Ang From Pt1B            3.67 eA-3  
RESPONSE: The crystal is of low quality. It was not possible to grow a better
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT972_10285-13404_pt29    
;
PROBLEM: Check Calcd Resid. Dens.  1.47Ang From I1A            -4.74 eA-3  
RESPONSE: The crystal is of low quality. It was not possible to grow a better
one. Structural data serves to demonstrate the structural motif only
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0ver0-21856_cwo-pt4br
_database_code_depnum_ccdc_archive 'CCDC 2254791'
loop_
_audit_author_name
_audit_author_address
'Maksim Luginin'
;SPbSU
Russia
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Br I N2 Pt S'
_chemical_formula_sum            'C18 H12 Br I N2 Pt S'
_chemical_formula_weight         690.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H12 Br I N2 S Pt'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.48680(10)
_cell_length_b                   18.57310(10)
_cell_length_c                   16.48480(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7191.04(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    107889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.9830
_cell_measurement_theta_min      2.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            128082
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.489
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -36.00   0.50    0.30    --  -47.35 -51.00  -2.00  164
  2  ω   -107.00 -34.00   0.50    1.00    -- -106.00 106.00  11.00  146
  3  ω   -159.00 -92.00   0.50    1.00    -- -106.00 -51.00  -2.00  134
  4  ω     44.00  92.00   0.50    1.00    --  113.25 -75.00 157.00   96
  5  ω    -24.00   1.00   0.50    0.30    --  -47.35  19.00 -60.00   50
  6  ω   -114.00 -82.00   0.50    0.30    --  -47.35-125.00 150.00   64
  7  ω     75.00 117.00   0.50    0.30    --   47.35 125.00 -90.00   84
  8  ω    -26.00   1.00   0.50    0.30    --   47.35 -19.00-180.00   54
  9  ω    -70.00 -35.00   0.50    1.00    -- -106.00  61.00-120.00   70
 10  ω    -71.00 -46.00   0.50    1.00    -- -106.00  61.00 -60.00   50
 11  ω    -75.00 -36.00   0.50    1.00    -- -106.00 125.00-150.00   78
 12  ω     43.00  68.00   0.50    1.00    --  113.25 -61.00 120.00   50
 13  ω    110.00 165.00   0.50    1.00    --  113.25  30.00  90.00  110
 14  ω     55.00  96.00   0.50    1.00    --  113.25 -77.00 -60.00   82
 15  ω     42.00  67.00   0.50    1.00    --  113.25 -61.00 -30.00   50
 16  ω     46.00  71.00   0.50    1.00    --  113.25 -61.00-150.00   50
 17  ω      2.00  57.00   0.50    0.30    --   47.35 -51.00  -2.00  110
 18  ω   -119.00 -79.00   0.50    0.30    --  -47.35 -37.00-180.00   80
 19  ω    -95.00 -32.00   0.50    0.30    --  -47.35 -57.00 -90.00  126
 20  ω    -26.00  26.00   0.50    0.30    --  -47.35  37.00 150.00  104
 21  ω     74.00 109.00   0.50    0.30    --   47.35 125.00  60.00   70
 22  ω     34.00  78.00   0.50    0.30    --   47.35  57.00 -60.00   88
 23  ω     94.00 119.00   0.50    0.30    --   47.35  57.00 -60.00   50
 24  ω    -24.00  13.00   0.50    0.30    --   47.35 -19.00-150.00   74
 25  ω     83.00 119.00   0.50    0.30    --   47.35 125.00-150.00   72
 26  ω   -162.00-136.00   0.50    1.00    -- -106.00 -94.00  90.00   52
 27  ω    -63.00 -37.00   0.50    1.00    -- -106.00  61.00 150.00   52
 28  ω   -113.00 -84.00   0.50    1.00    -- -106.00 -94.00  90.00   58
 29  ω   -109.00 -83.00   0.50    1.00    -- -106.00 -77.00-101.99   52
 30  ω   -108.00 -83.00   0.50    1.00    -- -106.00 -77.00 -81.76   50
 31  ω   -177.00 -92.00   0.50    1.00    -- -106.00 -61.00-150.00  170
 32  ω   -121.00 -93.00   0.50    1.00    -- -106.00 -30.00 -90.00   56
 33  ω   -139.00 -92.00   0.50    1.00    -- -106.00 -48.00-125.70   94
 34  ω    -70.00 -38.00   0.50    1.00    -- -106.00  61.00 120.00   64
 35  ω   -115.00 -89.00   0.50    1.00    -- -106.00 -61.00 -58.93   52
 36  ω   -125.00 -94.00   0.50    1.00    -- -106.00 -49.00 -85.10   62
 37  ω   -110.00 -84.00   0.50    1.00    -- -106.00 -77.00 -90.00   52
 38  ω   -172.00-136.00   0.50    1.00    -- -106.00 -61.00 -58.93   72
 39  ω   -118.00 -92.00   0.50    1.00    -- -106.00 -50.00 -77.93   52
 40  ω   -109.00 -83.00   0.50    1.00    -- -106.00 -78.00 -91.52   52
 41  ω   -166.00-140.00   0.50    1.00    -- -106.00 -77.00 -81.76   52
 42  ω   -175.00-149.00   0.50    1.00    -- -106.00 -72.00 -71.85   52
 43  ω   -105.00 -79.00   0.50    1.00    -- -106.00 -90.00 -92.43   52
 44  ω   -110.00 -85.00   0.50    1.00    -- -106.00 -72.00 -71.85   50
 45  ω   -108.00 -83.00   0.50    1.00    -- -106.00 -77.00 -60.00   50
 46  ω    -97.00 -72.00   0.50    1.00    -- -106.00 125.00-120.00   50
 47  ω    -60.00 -34.00   0.50    1.00    -- -106.00 125.00-120.00   52
 48  ω   -177.00-145.00   0.50    1.00    -- -106.00 -77.00-120.00   64
 49  ω    -80.00 -34.00   0.50    1.00    -- -106.00  77.00-120.00   92
 50  ω   -177.00-100.00   0.50    1.00    -- -106.00 -61.00-120.00  154
 51  ω   -116.00 -91.00   0.50    1.00    -- -106.00 -58.00 -69.41   50
 52  ω   -173.00-121.00   0.50    1.00    -- -106.00 -58.00 -69.41  104
 53  ω   -109.00 -84.00   0.50    1.00    -- -106.00 -75.00 -77.62   50
 54  ω    -67.00 -38.00   0.50    1.00    -- -106.00  61.00-180.00   58
 55  ω   -148.00 -90.00   0.50    1.00    -- -106.00 -59.00-131.30  116
 56  ω   -109.00 -84.00   0.50    1.00    -- -106.00 -77.00-120.00   50
 57  ω   -177.00-117.00   0.50    1.00    -- -106.00 -45.00 -30.00  120
 58  ω   -112.00 -87.00   0.50    1.00    -- -106.00 -67.00-136.01   50
 59  ω   -112.00 -87.00   0.50    1.00    -- -106.00 -67.00-106.48   50
 60  ω   -117.00 -92.00   0.50    1.00    -- -106.00 -15.00 -90.00   50
 61  ω   -108.00 -83.00   0.50    1.00    -- -106.00 -78.00 -84.19   50
 62  ω   -121.00 -96.00   0.50    1.00    -- -106.00 -45.00-150.00   50
 63  ω   -124.00 -90.00   0.50    1.00    -- -106.00 -60.00 -82.73   68
 64  ω   -176.00-131.00   0.50    1.00    -- -106.00 -61.00 -90.00   90
 65  ω   -127.00 -90.00   0.50    1.00    -- -106.00 -61.00 -90.00   74
 66  ω     52.00 100.00   0.50    1.00    --  113.25 -77.00 -30.00   96
 67  ω     71.00  97.00   0.50    1.00    --  113.25 -94.00 150.00   52
 68  ω    144.00 171.00   0.50    1.00    --  113.25  61.00 -90.00   54
 69  ω     44.00  69.00   0.50    1.00    --  113.25 -61.00 -60.00   50
 70  ω     43.00  84.00   0.50    1.00    --  113.25 -77.00  60.00   82
 71  ω    133.00 176.00   0.50    1.00    --  113.25  45.00  60.00   86
 72  ω     43.00  69.00   0.50    1.00    --  113.25 -61.00  90.00   52
 73  ω     42.00  67.00   0.50    1.00    --  113.25 -61.00-120.00   50
 74  ω    131.00 176.00   0.50    1.00    --  113.25  61.00  30.00   90
 75  ω    102.00 129.00   0.50    1.00    --  113.25  45.00  60.00   54
 76  ω    149.00 174.00   0.50    1.00    --  113.25  61.00 -60.00   50
 77  ω    148.00 173.00   0.50    1.00    --  113.25 125.00  90.00   50
 78  ω     80.00 131.00   0.50    1.00    --  113.25 125.00  90.00  102
 79  ω     43.00  82.00   0.50    1.00    --  113.25-125.00 150.00   78
 80  ω    111.00 160.00   0.50    1.00    --  113.25  30.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404878000
_diffrn_orient_matrix_UB_12      0.0708879000
_diffrn_orient_matrix_UB_13      0.0171014000
_diffrn_orient_matrix_UB_21      0.0357707000
_diffrn_orient_matrix_UB_22      -0.0563040000
_diffrn_orient_matrix_UB_23      0.0483711000
_diffrn_orient_matrix_UB_31      0.0372196000
_diffrn_orient_matrix_UB_32      -0.0231834000
_diffrn_orient_matrix_UB_33      -0.0651603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12810
_reflns_number_total             12891
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         5.568
_refine_diff_density_min         -7.071
_refine_diff_density_rms         0.412
_refine_ls_abs_structure_details 
;
 Flack x determined using 5504 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.492(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12891
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          12.343
_refine_ls_shift/su_mean         0.147
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+454.5717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12D(H12D), C11A(H11A), C1A(H1A), C1B(H1B), C11B(H11B), C2D(H2D), C4A(H4A),
 C12A(H12A), C10C(H10C), C3A(H3A), C9C(H9C), C11D(H11D), C5D(H5D), C2C(H2C),
 C5C(H5C), C6A(H6A), C4C(H4C), C8D(H8D), C4B(H4B), C5A(H5A), C11C(H11C),
 C9D(H9D), C12C(H12C), C1C(H1C), C8B(H8B), C5B(H5B), C2A(H2A), C10A(H10A),
 C12B(H12B), C3B(H3B), C10D(H10D), C6C(H6C), C2B(H2B), C3D(H3D), C8C(H8C),
 C4D(H4D), C7A(H7A), C7B(H7B), C10B(H10B), C1D(H1D), C6B(H6B), C8A(H8A),
 C9A(H9A), C7C(H7C), C7D(H7D), C3C(H3C), C9B(H9B), C6D(H6D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1D Pt 0.09950(4) 0.53952(6) -0.05344(6) 0.0045(3) Uani 1 1 d . . . . .
Pt1C Pt 0.39417(4) 0.55477(7) 0.44854(6) 0.0051(3) Uani 1 1 d . . . . .
Pt1B Pt 0.60169(4) 0.69579(7) 0.56153(6) 0.0048(3) Uani 1 1 d . . . . .
Pt1A Pt 0.89706(4) 0.71014(7) 1.06010(6) 0.0055(3) Uani 1 1 d . . . . .
I1D I 0.29607(7) 0.57845(10) -0.35904(12) 0.0095(4) Uani 1 1 d . . . . .
I1C I 0.19098(7) 0.58937(11) 0.15122(12) 0.0115(4) Uani 1 1 d . . . . .
I1B I 0.80085(7) 0.66180(10) 0.86398(12) 0.0094(4) Uani 1 1 d . . . . .
I1A I 0.69549(8) 0.66907(11) 1.35832(13) 0.0126(4) Uani 1 1 d . . . . .
Br1B Br 0.56760(12) 0.81433(19) 0.6114(2) 0.0137(6) Uani 1 1 d . . . . .
Br1D Br 0.07273(12) 0.41595(18) -0.0993(2) 0.0139(7) Uani 1 1 d . . . . .
Br1A Br 0.92543(12) 0.83176(18) 1.1095(2) 0.0157(7) Uani 1 1 d . . . . .
Br1C Br 0.43068(13) 0.4391(2) 0.3939(2) 0.0174(7) Uani 1 1 d . . . . .
S1D S 0.1627(3) 0.7014(4) -0.0535(5) 0.0100(14) Uani 1 1 d . . . . .
S1C S 0.3226(3) 0.7102(4) 0.4559(5) 0.0134(15) Uani 1 1 d . . . . .
S1B S 0.6732(3) 0.5406(4) 0.5563(5) 0.0115(15) Uani 1 1 d . . . . .
S1A S 0.8356(3) 0.5476(4) 1.0577(5) 0.0100(14) Uani 1 1 d . . . . .
N2A N 0.8379(10) 0.7048(11) 1.1486(17) 0.005(5) Uani 1 1 d . . . . .
C13D C 0.0479(11) 0.6097(16) 0.0863(17) 0.008(6) Uani 1 1 d . . . . .
N1A N 0.9516(10) 0.7060(15) 0.9632(16) 0.014(6) Uani 1 1 d . . . . .
C14B C 0.5948(11) 0.5726(17) 0.453(2) 0.011(6) Uani 1 1 d . . . . .
N2B N 0.6592(10) 0.6940(13) 0.6531(18) 0.010(5) Uani 1 1 d . . . . .
C14A C 0.9119(12) 0.5877(19) 0.953(2) 0.017(7) Uani 1 1 d . . . . .
C18C C 0.2551(11) 0.5687(15) 0.2398(17) 0.003(5) Uani 1 1 d . . . . .
N1B N 0.5495(9) 0.6866(15) 0.4626(16) 0.012(5) Uani 1 1 d . . . . .
C18D C 0.2362(11) 0.5593(16) -0.2679(19) 0.007(6) Uani 1 1 d . . . . .
C13C C 0.4426(12) 0.624(2) 0.5891(18) 0.017(7) Uani 1 1 d . . . . .
N1C N 0.4474(10) 0.5597(13) 0.5432(16) 0.008(5) Uani 1 1 d . . . . .
C12D C 0.1798(14) 0.586(2) -0.281(2) 0.017(7) Uani 1 1 d . . . . .
H12D H 0.1686 0.6073 -0.3304 0.021 Uiso 1 1 calc R U . . .
N1D N 0.0466(10) 0.5463(12) 0.0425(16) 0.007(5) Uani 1 1 d . . . . .
C11A C 0.7837(13) 0.7224(18) 1.140(2) 0.016(7) Uani 1 1 d . . . . .
H11A H 0.7732 0.7425 1.0895 0.019 Uiso 1 1 calc R U . . .
C15A C 0.8998(11) 0.5160(18) 0.931(2) 0.012(7) Uani 1 1 d . . . . .
C17A C 0.8814(11) 0.6144(14) 1.0205(18) 0.003(5) Uani 1 1 d . . . . .
C1A C 0.9856(11) 0.7595(18) 0.9363(19) 0.011(6) Uani 1 1 d . . . . .
H1A H 0.9862 0.8028 0.9670 0.013 Uiso 1 1 calc R U . . .
C1B C 0.5143(11) 0.7420(19) 0.4342(18) 0.012(7) Uani 1 1 d . . . . .
H1B H 0.5120 0.7859 0.4635 0.015 Uiso 1 1 calc R U . . .
C11B C 0.7087(13) 0.7243(17) 0.650(2) 0.015(7) Uani 1 1 d . . . . .
H11B H 0.7170 0.7504 0.6020 0.019 Uiso 1 1 calc R U . . .
C2D C -0.0179(11) 0.4992(17) 0.1408(19) 0.009(6) Uani 1 1 d . . . . .
H2D H -0.0392 0.4591 0.1599 0.011 Uiso 1 1 calc R U . . .
N2D N 0.1556(11) 0.5438(14) -0.1460(17) 0.012(6) Uani 1 1 d . . . . .
C4A C 0.9809(12) 0.636(2) 0.848(2) 0.017(7) Uani 1 1 d . . . . .
H4A H 0.9789 0.5937 0.8165 0.021 Uiso 1 1 calc R U . . .
C12A C 0.7428(13) 0.7157(19) 1.193(2) 0.016(7) Uani 1 1 d . . . . .
H12A H 0.7050 0.7304 1.1814 0.019 Uiso 1 1 calc R U . . .
C15B C 0.6107(14) 0.506(2) 0.429(2) 0.020(8) Uani 1 1 d . . . . .
C10C C 0.3089(13) 0.5927(17) 0.224(2) 0.015(7) Uani 1 1 d . . . . .
H10C H 0.3182 0.6148 0.1734 0.018 Uiso 1 1 calc R U . . .
C3A C 1.0142(12) 0.6920(19) 0.824(2) 0.018(7) Uani 1 1 d . . . . .
H3A H 1.0351 0.6879 0.7750 0.022 Uiso 1 1 calc R U . . .
C16A C 0.8565(13) 0.4847(19) 0.985(2) 0.016(7) Uani 1 1 d . . . . .
C17B C 0.6233(10) 0.6010(15) 0.5198(17) 0.004(5) Uani 1 1 d . . . . .
C9C C 0.3488(14) 0.583(2) 0.2837(19) 0.019(8) Uani 1 1 d . . . . .
H9C H 0.3873 0.5959 0.2724 0.023 Uiso 1 1 calc R U . . .
C11D C 0.1427(13) 0.5780(19) -0.2161(18) 0.016(7) Uani 1 1 d . . . . .
H11D H 0.1056 0.5979 -0.2214 0.019 Uiso 1 1 calc R U . . .
C5D C 0.0799(12) 0.781(2) 0.133(2) 0.024(8) Uani 1 1 d . . . . .
H5D H 0.0538 0.7629 0.1722 0.028 Uiso 1 1 calc R U . . .
C2C C 0.5104(12) 0.512(2) 0.644(2) 0.020(8) Uani 1 1 d . . . . .
H2C H 0.5325 0.4725 0.6629 0.024 Uiso 1 1 calc R U . . .
C5C C 0.4076(16) 0.795(2) 0.639(3) 0.031(10) Uani 1 1 d . . . . .
H5C H 0.4375 0.7807 0.6744 0.037 Uiso 1 1 calc R U . . .
N2C N 0.3359(10) 0.5576(13) 0.3579(17) 0.009(5) Uani 1 1 d . . . . .
C16B C 0.6569(11) 0.4781(19) 0.480(2) 0.014(6) Uani 1 1 d . . . . .
C6A C 0.9018(15) 0.4016(19) 0.864(2) 0.022(8) Uani 1 1 d . . . . .
H6A H 0.9161 0.3732 0.8203 0.026 Uiso 1 1 calc R U . . .
C17C C 0.3719(11) 0.6515(15) 0.4903(17) 0.006(5) Uani 1 1 d . . . . .
C4C C 0.4729(13) 0.631(2) 0.661(2) 0.025(8) Uani 1 1 d . . . . .
H4C H 0.4704 0.6740 0.6921 0.030 Uiso 1 1 calc R U . . .
C8D C 0.1642(15) 0.8344(16) 0.029(2) 0.017(7) Uani 1 1 d . . . . .
H8D H 0.1941 0.8517 -0.0045 0.021 Uiso 1 1 calc R U . . .
C4B C 0.5241(11) 0.6172(18) 0.3460(18) 0.014(7) Uani 1 1 d . . . . .
H4B H 0.5272 0.5738 0.3159 0.016 Uiso 1 1 calc R U . . .
C17D C 0.1163(11) 0.6365(14) -0.0161(17) 0.005(5) Uani 1 1 d . . . . .
C5A C 0.9213(13) 0.4717(17) 0.871(2) 0.015(6) Uani 1 1 d . . . . .
H5A H 0.9496 0.4893 0.8353 0.019 Uiso 1 1 calc R U . . .
C11C C 0.2826(12) 0.5331(17) 0.3738(19) 0.011(6) Uani 1 1 d . . . . .
H11C H 0.2736 0.5119 0.4246 0.013 Uiso 1 1 calc R U . . .
C9D C 0.2099(11) 0.5161(16) -0.137(2) 0.011(6) Uani 1 1 d . . . . .
H9D H 0.2200 0.4911 -0.0885 0.013 Uiso 1 1 calc R U . . .
C12C C 0.2408(12) 0.5403(16) 0.312(2) 0.011(7) Uani 1 1 d . . . . .
H12C H 0.2028 0.5250 0.3221 0.014 Uiso 1 1 calc R U . . .
C1C C 0.4801(11) 0.5076(19) 0.569(2) 0.017(7) Uani 1 1 d . . . . .
H1C H 0.4841 0.4655 0.5364 0.020 Uiso 1 1 calc R U . . .
C8B C 0.6802(16) 0.409(2) 0.471(2) 0.032(9) Uani 1 1 d . . . . .
H8B H 0.7089 0.3934 0.5072 0.038 Uiso 1 1 calc R U . . .
C5B C 0.5939(14) 0.4583(18) 0.368(2) 0.020(8) Uani 1 1 d . . . . .
H5B H 0.5643 0.4726 0.3322 0.024 Uiso 1 1 calc R U . . .
C2A C 1.0184(11) 0.7567(17) 0.871(2) 0.012(6) Uani 1 1 d . . . . .
H2A H 1.0429 0.7951 0.8559 0.015 Uiso 1 1 calc R U . . .
C10A C 0.8154(13) 0.6697(18) 1.284(2) 0.014(7) Uani 1 1 d . . . . .
H10A H 0.8284 0.6538 1.3351 0.016 Uiso 1 1 calc R U . . .
C12B C 0.7498(13) 0.7233(18) 0.707(2) 0.015(7) Uani 1 1 d . . . . .
H12B H 0.7839 0.7505 0.7023 0.018 Uiso 1 1 calc R U . . .
C3B C 0.4897(12) 0.6740(17) 0.319(2) 0.014(7) Uani 1 1 d . . . . .
H3B H 0.4708 0.6710 0.2677 0.017 Uiso 1 1 calc R U . . .
C10D C 0.2490(13) 0.5251(19) -0.198(2) 0.015(7) Uani 1 1 d . . . . .
H10D H 0.2864 0.5066 -0.1908 0.018 Uiso 1 1 calc R U . . .
C6C C 0.383(2) 0.863(2) 0.645(3) 0.046(12) Uani 1 1 d . . . . .
H6C H 0.3983 0.8963 0.6827 0.055 Uiso 1 1 calc R U . . .
C2B C 0.4839(13) 0.734(2) 0.367(2) 0.024(9) Uani 1 1 d . . . . .
H2B H 0.4576 0.7703 0.3514 0.029 Uiso 1 1 calc R U . . .
C18B C 0.7375(11) 0.6769(15) 0.775(2) 0.008(6) Uani 1 1 d . . . . .
C15D C 0.1000(10) 0.7385(15) 0.0719(19) 0.005(6) Uani 1 1 d . . . . .
C3D C -0.0186(12) 0.561(2) 0.183(2) 0.022(8) Uani 1 1 d . . . . .
H3D H -0.0412 0.5655 0.2302 0.027 Uiso 1 1 calc R U . . .
C14C C 0.4035(11) 0.6731(17) 0.554(2) 0.013(6) Uani 1 1 d . . . . .
C8C C 0.3177(16) 0.8390(18) 0.539(2) 0.022(8) Uani 1 1 d . . . . .
H8C H 0.2867 0.8535 0.5055 0.026 Uiso 1 1 calc R U . . .
C16C C 0.3427(18) 0.7749(18) 0.530(2) 0.026(8) Uani 1 1 d . . . . .
C16D C 0.1417(11) 0.7645(16) 0.0190(18) 0.008(6) Uani 1 1 d . . . . .
C4D C 0.0155(11) 0.6183(14) 0.1543(19) 0.008(6) Uani 1 1 d . . . . .
H4D H 0.0157 0.6629 0.1825 0.010 Uiso 1 1 calc R U . . .
C7A C 0.8623(15) 0.3703(19) 0.917(2) 0.024(7) Uani 1 1 d . . . . .
H7A H 0.8511 0.3214 0.9113 0.029 Uiso 1 1 calc R U . . .
C7B C 0.6623(16) 0.3651(18) 0.410(2) 0.028(8) Uani 1 1 d . . . . .
H7B H 0.6783 0.3185 0.4028 0.034 Uiso 1 1 calc R U . . .
C18A C 0.7581(13) 0.685(2) 1.271(2) 0.017(7) Uani 1 1 d . . . . .
C10B C 0.6842(14) 0.649(3) 0.782(2) 0.028(9) Uani 1 1 d . . . . .
H10B H 0.6730 0.6251 0.8300 0.034 Uiso 1 1 calc R U . . .
C1D C 0.0151(12) 0.4927(16) 0.066(2) 0.011(6) Uani 1 1 d . . . . .
H1D H 0.0135 0.4497 0.0349 0.013 Uiso 1 1 calc R U . . .
C6B C 0.6185(14) 0.3913(19) 0.357(2) 0.023(8) Uani 1 1 d . . . . .
H6B H 0.6061 0.3619 0.3132 0.027 Uiso 1 1 calc R U . . .
C8A C 0.8392(13) 0.415(2) 0.979(2) 0.022(8) Uani 1 1 d . . . . .
H8A H 0.8122 0.3965 1.0169 0.027 Uiso 1 1 calc R U . . .
C13A C 0.9497(11) 0.6416(17) 0.9204(19) 0.010(6) Uani 1 1 d . . . . .
C9A C 0.8515(12) 0.6779(16) 1.223(2) 0.011(6) Uani 1 1 d . . . . .
H9A H 0.8899 0.6641 1.2325 0.014 Uiso 1 1 calc R U . . .
C15C C 0.3862(12) 0.7483(17) 0.5791(19) 0.012(6) Uani 1 1 d . . . . .
C7C C 0.3405(19) 0.885(2) 0.601(3) 0.039(11) Uani 1 1 d . . . . .
H7C H 0.3242 0.9310 0.6108 0.047 Uiso 1 1 calc R U . . .
C7D C 0.1409(14) 0.878(2) 0.091(2) 0.024(8) Uani 1 1 d . . . . .
H7D H 0.1555 0.9247 0.0990 0.029 Uiso 1 1 calc R U . . .
C3C C 0.5075(14) 0.573(3) 0.689(2) 0.032(10) Uani 1 1 d . . . . .
H3C H 0.5281 0.5772 0.7386 0.038 Uiso 1 1 calc R U . . .
C9B C 0.6481(13) 0.655(2) 0.721(2) 0.024(8) Uani 1 1 d . . . . .
H9B H 0.6126 0.6301 0.7251 0.028 Uiso 1 1 calc R U . . .
C13B C 0.5540(11) 0.6261(17) 0.4194(19) 0.010(6) Uani 1 1 d . . . . .
C14D C 0.0861(11) 0.6618(14) 0.0482(16) 0.003(5) Uani 1 1 d . . . . .
C6D C 0.0988(13) 0.854(2) 0.138(2) 0.023(8) Uani 1 1 d . . . . .
H6D H 0.0812 0.8856 0.1753 0.028 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
Pt1D Br1D 2.497(3) . ?
Pt1D N1D 2.02(3) . ?
Pt1D N2D 2.02(3) . ?
Pt1D C17D 1.94(3) . ?
Pt1C Br1C 2.483(4) . ?
Pt1C N1C 2.00(3) . ?
Pt1C N2C 2.03(3) . ?
Pt1C C17C 1.99(3) . ?
Pt1B Br1B 2.483(4) . ?
Pt1B N2B 2.03(3) . ?
Pt1B N1B 2.05(2) . ?
Pt1B C17B 1.96(3) . ?
Pt1A Br1A 2.492(4) . ?
Pt1A N2A 2.02(3) . ?
Pt1A N1A 2.05(3) . ?
Pt1A C17A 1.93(3) . ?
I1D C18D 2.09(3) . ?
I1C C18C 2.13(3) . ?
I1B C18B 2.10(3) . ?
I1A C18A 2.08(3) . ?
S1D C17D 1.74(3) . ?
S1D C16D 1.75(3) . ?
S1C C17C 1.69(3) . ?
S1C C16C 1.78(4) . ?
S1B C17B 1.73(3) . ?
S1B C16B 1.76(3) . ?
S1A C17A 1.75(3) . ?
S1A C16A 1.75(3) . ?
N2A C11A 1.32(4) . ?
N2A C9A 1.37(4) . ?
C13D N1D 1.38(4) . ?
C13D C4D 1.36(4) . ?
C13D C14D 1.46(4) . ?
N1A C1A 1.35(4) . ?
N1A C13A 1.39(4) . ?
C14B C15B 1.36(5) . ?
C14B C17B 1.39(4) . ?
C14B C13B 1.49(4) . ?
N2B C11B 1.29(4) . ?
N2B C9B 1.37(4) . ?
C14A C15A 1.41(5) . ?
C14A C17A 1.42(4) . ?
C14A C13A 1.44(4) . ?
C18C C10C 1.37(4) . ?
C18C C12C 1.35(4) . ?
N1B C1B 1.40(4) . ?
N1B C13B 1.33(4) . ?
C18D C12D 1.43(4) . ?
C18D C10D 1.35(5) . ?
C13C N1C 1.42(4) . ?
C13C C4C 1.39(4) . ?
C13C C14C 1.42(5) . ?
N1C C1C 1.31(4) . ?
C12D H12D 0.9500 . ?
C12D C11D 1.38(4) . ?
N1D C1D 1.30(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.30(5) . ?
C15A C16A 1.47(4) . ?
C15A C5A 1.37(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.33(4) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.33(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.34(5) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.33(5) . ?
C2D C1D 1.46(4) . ?
N2D C11D 1.35(4) . ?
N2D C9D 1.38(3) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.36(5) . ?
C4A C13A 1.40(4) . ?
C12A H12A 0.9500 . ?
C12A C18A 1.45(5) . ?
C15B C16B 1.47(5) . ?
C15B C5B 1.39(5) . ?
C10C H10C 0.9500 . ?
C10C C9C 1.37(4) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.43(5) . ?
C16A C8A 1.36(5) . ?
C9C H9C 0.9500 . ?
C9C N2C 1.35(4) . ?
C11D H11D 0.9500 . ?
C5D H5D 0.9500 . ?
C5D C15D 1.37(5) . ?
C5D C6D 1.41(5) . ?
C2C H2C 0.9500 . ?
C2C C1C 1.44(5) . ?
C2C C3C 1.35(6) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.40(6) . ?
C5C C15C 1.41(5) . ?
N2C C11C 1.36(4) . ?
C16B C8B 1.40(5) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.39(5) . ?
C6A C7A 1.40(5) . ?
C17C C14C 1.35(4) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.42(6) . ?
C8D H8D 0.9500 . ?
C8D C16D 1.41(4) . ?
C8D C7D 1.40(5) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.40(4) . ?
C4B C13B 1.41(4) . ?
C17D C14D 1.36(4) . ?
C5A H5A 0.9500 . ?
C11C H11C 0.9500 . ?
C11C C12C 1.42(4) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.38(4) . ?
C12C H12C 0.9500 . ?
C1C H1C 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C7B 1.36(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.38(5) . ?
C2A H2A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C18A 1.39(4) . ?
C10A C9A 1.31(5) . ?
C12B H12B 0.9500 . ?
C12B C18B 1.45(4) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.37(5) . ?
C10D H10D 0.9500 . ?
C6C H6C 0.9500 . ?
C6C C7C 1.28(7) . ?
C2B H2B 0.9500 . ?
C18B C10B 1.36(4) . ?
C15D C16D 1.40(4) . ?
C15D C14D 1.51(4) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.42(5) . ?
C14C C15C 1.51(5) . ?
C8C H8C 0.9500 . ?
C8C C16C 1.33(5) . ?
C8C C7C 1.44(5) . ?
C16C C15C 1.39(5) . ?
C4D H4D 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.43(5) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.43(5) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.31(5) . ?
C1D H1D 0.9500 . ?
C6B H6B 0.9500 . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C7C H7C 0.9500 . ?
C7D H7D 0.9500 . ?
C7D C6D 1.34(5) . ?
C3C H3C 0.9500 . ?
C9B H9B 0.9500 . ?
C6D H6D 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
N1D Pt1D Br1D 98.0(7) . . ?
N1D Pt1D N2D 173.6(10) . . ?
N2D Pt1D Br1D 88.4(8) . . ?
C17D Pt1D Br1D 177.1(8) . . ?
C17D Pt1D N1D 79.6(11) . . ?
C17D Pt1D N2D 94.1(12) . . ?
N1C Pt1C Br1C 96.1(7) . . ?
N1C Pt1C N2C 174.4(10) . . ?
N2C Pt1C Br1C 89.3(7) . . ?
C17C Pt1C Br1C 174.7(7) . . ?
C17C Pt1C N1C 81.6(11) . . ?
C17C Pt1C N2C 93.1(11) . . ?
N2B Pt1B Br1B 89.0(7) . . ?
N2B Pt1B N1B 172.5(10) . . ?
N1B Pt1B Br1B 98.3(8) . . ?
C17B Pt1B Br1B 176.1(7) . . ?
C17B Pt1B N2B 94.3(10) . . ?
C17B Pt1B N1B 78.4(11) . . ?
N2A Pt1A Br1A 89.6(6) . . ?
N2A Pt1A N1A 173.0(10) . . ?
N1A Pt1A Br1A 97.0(8) . . ?
C17A Pt1A Br1A 175.5(8) . . ?
C17A Pt1A N2A 93.9(10) . . ?
C17A Pt1A N1A 79.7(11) . . ?
C17D S1D C16D 92.5(13) . . ?
C17C S1C C16C 91.4(16) . . ?
C17B S1B C16B 91.7(14) . . ?
C16A S1A C17A 93.4(15) . . ?
C11A N2A Pt1A 125(2) . . ?
C11A N2A C9A 114(3) . . ?
C9A N2A Pt1A 120.6(18) . . ?
N1D C13D C14D 111(2) . . ?
C4D C13D N1D 121(3) . . ?
C4D C13D C14D 128(3) . . ?
C1A N1A Pt1A 127(2) . . ?
C1A N1A C13A 119(3) . . ?
C13A N1A Pt1A 114.1(19) . . ?
C15B C14B C17B 117(3) . . ?
C15B C14B C13B 133(3) . . ?
C17B C14B C13B 111(3) . . ?
C11B N2B Pt1B 124(2) . . ?
C11B N2B C9B 116(3) . . ?
C9B N2B Pt1B 120(2) . . ?
C15A C14A C17A 115(3) . . ?
C15A C14A C13A 133(3) . . ?
C17A C14A C13A 111(3) . . ?
C10C C18C I1C 117(2) . . ?
C12C C18C I1C 120(2) . . ?
C12C C18C C10C 122(3) . . ?
C1B N1B Pt1B 124(2) . . ?
C13B N1B Pt1B 117(2) . . ?
C13B N1B C1B 119(3) . . ?
C12D C18D I1D 117(2) . . ?
C10D C18D I1D 123(2) . . ?
C10D C18D C12D 120(3) . . ?
N1C C13C C14C 112(3) . . ?
C4C C13C N1C 120(3) . . ?
C4C C13C C14C 128(4) . . ?
C13C N1C Pt1C 114.0(19) . . ?
C1C N1C Pt1C 126(2) . . ?
C1C N1C C13C 120(3) . . ?
C18D C12D H12D 122.1 . . ?
C11D C12D C18D 116(3) . . ?
C11D C12D H12D 122.1 . . ?
C13D N1D Pt1D 116.7(19) . . ?
C1D N1D Pt1D 123(2) . . ?
C1D N1D C13D 121(3) . . ?
N2A C11A H11A 115.9 . . ?
C12A C11A N2A 128(3) . . ?
C12A C11A H11A 115.9 . . ?
C14A C15A C16A 111(3) . . ?
C5A C15A C14A 132(3) . . ?
C5A C15A C16A 117(3) . . ?
S1A C17A Pt1A 130.6(16) . . ?
C14A C17A Pt1A 120(2) . . ?
C14A C17A S1A 110(2) . . ?
N1A C1A H1A 117.2 . . ?
C2A C1A N1A 126(3) . . ?
C2A C1A H1A 117.2 . . ?
N1B C1B H1B 119.6 . . ?
C2B C1B N1B 121(3) . . ?
C2B C1B H1B 119.6 . . ?
N2B C11B H11B 116.0 . . ?
N2B C11B C12B 128(3) . . ?
C12B C11B H11B 116.0 . . ?
C3D C2D H2D 119.6 . . ?
C3D C2D C1D 121(3) . . ?
C1D C2D H2D 119.5 . . ?
C11D N2D Pt1D 121.1(19) . . ?
C11D N2D C9D 118(3) . . ?
C9D N2D Pt1D 120(2) . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C13A 120(3) . . ?
C13A C4A H4A 120.0 . . ?
C11A C12A H12A 121.8 . . ?
C11A C12A C18A 116(3) . . ?
C18A C12A H12A 121.7 . . ?
C14B C15B C16B 111(3) . . ?
C14B C15B C5B 136(4) . . ?
C5B C15B C16B 114(3) . . ?
C18C C10C H10C 121.6 . . ?
C18C C10C C9C 117(3) . . ?
C9C C10C H10C 121.6 . . ?
C4A C3A H3A 119.3 . . ?
C4A C3A C2A 121(3) . . ?
C2A C3A H3A 119.3 . . ?
C15A C16A S1A 110(2) . . ?
C8A C16A S1A 127(3) . . ?
C8A C16A C15A 123(3) . . ?
S1B C17B Pt1B 129.4(16) . . ?
C14B C17B Pt1B 120(2) . . ?
C14B C17B S1B 111(2) . . ?
C10C C9C H9C 118.5 . . ?
N2C C9C C10C 123(3) . . ?
N2C C9C H9C 118.5 . . ?
C12D C11D H11D 117.8 . . ?
N2D C11D C12D 124(3) . . ?
N2D C11D H11D 117.8 . . ?
C15D C5D H5D 120.6 . . ?
C15D C5D C6D 119(3) . . ?
C6D C5D H5D 120.6 . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C H2C 120.1 . . ?
C3C C2C C1C 120(3) . . ?
C6C C5C H5C 121.5 . . ?
C6C C5C C15C 117(4) . . ?
C15C C5C H5C 121.5 . . ?
C9C N2C Pt1C 122(2) . . ?
C9C N2C C11C 120(3) . . ?
C11C N2C Pt1C 118(2) . . ?
C15B C16B S1B 110(2) . . ?
C8B C16B S1B 127(3) . . ?
C8B C16B C15B 123(3) . . ?
C5A C6A H6A 118.3 . . ?
C5A C6A C7A 123(3) . . ?
C7A C6A H6A 118.3 . . ?
S1C C17C Pt1C 130.2(16) . . ?
C14C C17C Pt1C 113(2) . . ?
C14C C17C S1C 117(2) . . ?
C13C C4C H4C 120.0 . . ?
C13C C4C C3C 120(4) . . ?
C3C C4C H4C 120.0 . . ?
C16D C8D H8D 121.2 . . ?
C7D C8D H8D 121.2 . . ?
C7D C8D C16D 118(3) . . ?
C3B C4B H4B 120.8 . . ?
C3B C4B C13B 118(3) . . ?
C13B C4B H4B 120.8 . . ?
S1D C17D Pt1D 131.0(16) . . ?
C14D C17D Pt1D 117(2) . . ?
C14D C17D S1D 111(2) . . ?
C15A C5A C6A 120(3) . . ?
C15A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
N2C C11C H11C 121.0 . . ?
N2C C11C C12C 118(3) . . ?
C12C C11C H11C 121.0 . . ?
N2D C9D H9D 120.4 . . ?
C10D C9D N2D 119(3) . . ?
C10D C9D H9D 120.4 . . ?
C18C C12C C11C 120(3) . . ?
C18C C12C H12C 120.1 . . ?
C11C C12C H12C 120.1 . . ?
N1C C1C C2C 122(3) . . ?
N1C C1C H1C 119.1 . . ?
C2C C1C H1C 119.1 . . ?
C16B C8B H8B 119.7 . . ?
C7B C8B C16B 121(3) . . ?
C7B C8B H8B 119.7 . . ?
C15B C5B H5B 118.5 . . ?
C15B C5B C6B 123(3) . . ?
C6B C5B H5B 118.5 . . ?
C1A C2A C3A 116(3) . . ?
C1A C2A H2A 122.3 . . ?
C3A C2A H2A 122.2 . . ?
C18A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C9A C10A C18A 119(3) . . ?
C11B C12B H12B 123.0 . . ?
C11B C12B C18B 114(3) . . ?
C18B C12B H12B 123.0 . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B C4B 119(3) . . ?
C2B C3B H3B 120.7 . . ?
C18D C10D C9D 122(3) . . ?
C18D C10D H10D 118.9 . . ?
C9D C10D H10D 118.8 . . ?
C5C C6C H6C 117.7 . . ?
C7C C6C C5C 125(4) . . ?
C7C C6C H6C 117.7 . . ?
C1B C2B C3B 121(3) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B H2B 119.2 . . ?
C12B C18B I1B 119(2) . . ?
C10B C18B I1B 123(3) . . ?
C10B C18B C12B 118(3) . . ?
C5D C15D C16D 120(3) . . ?
C5D C15D C14D 131(3) . . ?
C16D C15D C14D 108(2) . . ?
C2D C3D H3D 121.0 . . ?
C2D C3D C4D 118(3) . . ?
C4D C3D H3D 121.1 . . ?
C13C C14C C15C 131(3) . . ?
C17C C14C C13C 119(3) . . ?
C17C C14C C15C 110(3) . . ?
C16C C8C H8C 121.9 . . ?
C16C C8C C7C 116(4) . . ?
C7C C8C H8C 121.9 . . ?
C8C C16C S1C 124(3) . . ?
C8C C16C C15C 125(3) . . ?
C15C C16C S1C 111(3) . . ?
C8D C16D S1D 126(2) . . ?
C15D C16D S1D 113(2) . . ?
C15D C16D C8D 120(3) . . ?
C13D C4D C3D 120(3) . . ?
C13D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C6A C7A H7A 121.3 . . ?
C6A C7A C8A 117(3) . . ?
C8A C7A H7A 121.4 . . ?
C8B C7B H7B 121.2 . . ?
C8B C7B C6B 118(3) . . ?
C6B C7B H7B 121.2 . . ?
C12A C18A I1A 119(2) . . ?
C10A C18A I1A 124(3) . . ?
C10A C18A C12A 117(3) . . ?
C18B C10B H10B 119.7 . . ?
C9B C10B C18B 121(3) . . ?
C9B C10B H10B 119.7 . . ?
N1D C1D C2D 119(3) . . ?
N1D C1D H1D 120.3 . . ?
C2D C1D H1D 120.3 . . ?
C5B C6B C7B 122(3) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C16A C8A C7A 119(3) . . ?
C16A C8A H8A 120.5 . . ?
C7A C8A H8A 120.4 . . ?
N1A C13A C14A 116(3) . . ?
N1A C13A C4A 118(3) . . ?
C4A C13A C14A 126(3) . . ?
N2A C9A H9A 117.6 . . ?
C10A C9A N2A 125(3) . . ?
C10A C9A H9A 117.6 . . ?
C5C C15C C14C 132(3) . . ?
C16C C15C C5C 117(3) . . ?
C16C C15C C14C 112(3) . . ?
C6C C7C C8C 120(4) . . ?
C6C C7C H7C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C8D C7D H7D 119.3 . . ?
C6D C7D C8D 121(3) . . ?
C6D C7D H7D 119.3 . . ?
C2C C3C C4C 119(3) . . ?
C2C C3C H3C 120.5 . . ?
C4C C3C H3C 120.5 . . ?
N2B C9B H9B 118.6 . . ?
C10B C9B N2B 123(3) . . ?
C10B C9B H9B 118.6 . . ?
N1B C13B C14B 114(3) . . ?
N1B C13B C4B 121(3) . . ?
C4B C13B C14B 124(3) . . ?
C13D C14D C15D 130(2) . . ?
C17D C14D C13D 115(2) . . ?
C17D C14D C15D 114(2) . . ?
C5D C6D H6D 119.4 . . ?
C7D C6D C5D 121(3) . . ?
C7D C6D H6D 119.4 . . ?

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
Pt1D N1D C1D C2D 173.9(19) . . . . ?
Pt1D N2D C11D C12D 177(3) . . . . ?
Pt1D N2D C9D C10D -174(2) . . . . ?
Pt1D C17D C14D C13D 6(3) . . . . ?
Pt1D C17D C14D C15D -177.9(18) . . . . ?
Pt1C N1C C1C C2C -170(2) . . . . ?
Pt1C N2C C11C C12C 175(2) . . . . ?
Pt1C C17C C14C C13C -7(4) . . . . ?
Pt1C C17C C14C C15C 176.9(19) . . . . ?
Pt1B N2B C11B C12B -177(3) . . . . ?
Pt1B N2B C9B C10B 178(3) . . . . ?
Pt1B N1B C1B C2B 176(2) . . . . ?
Pt1B N1B C13B C14B 3(3) . . . . ?
Pt1B N1B C13B C4B -174(2) . . . . ?
Pt1A N2A C11A C12A 175(3) . . . . ?
Pt1A N2A C9A C10A -177(3) . . . . ?
Pt1A N1A C1A C2A -176(2) . . . . ?
Pt1A N1A C13A C14A -2(3) . . . . ?
Pt1A N1A C13A C4A 173(2) . . . . ?
I1D C18D C12D C11D -174(3) . . . . ?
I1D C18D C10D C9D 177(3) . . . . ?
I1C C18C C10C C9C 176(3) . . . . ?
I1C C18C C12C C11C -174(2) . . . . ?
I1B C18B C10B C9B -174(3) . . . . ?
S1D C17D C14D C13D -177.1(19) . . . . ?
S1D C17D C14D C15D -1(3) . . . . ?
S1C C17C C14C C13C 176(2) . . . . ?
S1C C17C C14C C15C -1(3) . . . . ?
S1C C16C C15C C5C 178(2) . . . . ?
S1C C16C C15C C14C 1(4) . . . . ?
S1B C16B C8B C7B 178(3) . . . . ?
S1A C16A C8A C7A -178(3) . . . . ?
N2A C11A C12A C18A 0(6) . . . . ?
C13D N1D C1D C2D -2(4) . . . . ?
N1A C1A C2A C3A 3(4) . . . . ?
C14B C15B C16B S1B 2(3) . . . . ?
C14B C15B C16B C8B 178(3) . . . . ?
C14B C15B C5B C6B 180(4) . . . . ?
N2B C11B C12B C18B 6(5) . . . . ?
C14A C15A C16A S1A 0(3) . . . . ?
C14A C15A C16A C8A -177(3) . . . . ?
C14A C15A C5A C6A 179(3) . . . . ?
C18C C10C C9C N2C -5(5) . . . . ?
N1B C1B C2B C3B -6(5) . . . . ?
C18D C12D C11D N2D -4(5) . . . . ?
C13C N1C C1C C2C 2(4) . . . . ?
C13C C4C C3C C2C 0(5) . . . . ?
C13C C14C C15C C5C 7(6) . . . . ?
C13C C14C C15C C16C -176(3) . . . . ?
N1C C13C C4C C3C -1(4) . . . . ?
N1C C13C C14C C17C 7(4) . . . . ?
N1C C13C C14C C15C -177(3) . . . . ?
C12D C18D C10D C9D -2(5) . . . . ?
N1D C13D C4D C3D 2(4) . . . . ?
N1D C13D C14D C17D -6(3) . . . . ?
N1D C13D C14D C15D 178(3) . . . . ?
C11A N2A C9A C10A 0(4) . . . . ?
C11A C12A C18A I1A -178(3) . . . . ?
C11A C12A C18A C10A 4(5) . . . . ?
C15A C14A C17A Pt1A 177(2) . . . . ?
C15A C14A C17A S1A 0(3) . . . . ?
C15A C14A C13A N1A -176(3) . . . . ?
C15A C14A C13A C4A 8(6) . . . . ?
C15A C16A C8A C7A -3(5) . . . . ?
C17A S1A C16A C15A 0(2) . . . . ?
C17A S1A C16A C8A 176(3) . . . . ?
C17A C14A C15A C16A 1(4) . . . . ?
C17A C14A C15A C5A -178(3) . . . . ?
C17A C14A C13A N1A 4(4) . . . . ?
C17A C14A C13A C4A -172(3) . . . . ?
C1A N1A C13A C14A -179(3) . . . . ?
C1A N1A C13A C4A -4(4) . . . . ?
C1B N1B C13B C14B 177(2) . . . . ?
C1B N1B C13B C4B 0(4) . . . . ?
C11B N2B C9B C10B 2(5) . . . . ?
C11B C12B C18B I1B 174(2) . . . . ?
C11B C12B C18B C10B -10(5) . . . . ?
C2D C3D C4D C13D 0(4) . . . . ?
N2D C9D C10D C18D -1(5) . . . . ?
C4A C3A C2A C1A -3(4) . . . . ?
C15B C14B C17B Pt1B -178(2) . . . . ?
C15B C14B C17B S1B 0(3) . . . . ?
C15B C14B C13B N1B 179(3) . . . . ?
C15B C14B C13B C4B -5(5) . . . . ?
C15B C16B C8B C7B 3(6) . . . . ?
C15B C5B C6B C7B 2(5) . . . . ?
C10C C18C C12C C11C -1(5) . . . . ?
C10C C9C N2C Pt1C -173(3) . . . . ?
C10C C9C N2C C11C 6(5) . . . . ?
C3A C4A C13A N1A 3(4) . . . . ?
C3A C4A C13A C14A 179(3) . . . . ?
C16A S1A C17A Pt1A -177(2) . . . . ?
C16A S1A C17A C14A 0(2) . . . . ?
C16A C15A C5A C6A 1(5) . . . . ?
C17B S1B C16B C15B -2(2) . . . . ?
C17B S1B C16B C8B -177(3) . . . . ?
C17B C14B C15B C16B -1(4) . . . . ?
C17B C14B C15B C5B 179(3) . . . . ?
C17B C14B C13B N1B -5(4) . . . . ?
C17B C14B C13B C4B 172(3) . . . . ?
C9C N2C C11C C12C -4(5) . . . . ?
C11D N2D C9D C10D 1(5) . . . . ?
C5D C15D C16D S1D 179(2) . . . . ?
C5D C15D C16D C8D 1(4) . . . . ?
C5D C15D C14D C13D -2(5) . . . . ?
C5D C15D C14D C17D -178(3) . . . . ?
C5C C6C C7C C8C -4(7) . . . . ?
N2C C11C C12C C18C 2(5) . . . . ?
C16B S1B C17B Pt1B 178.6(19) . . . . ?
C16B S1B C17B C14B 1(2) . . . . ?
C16B C15B C5B C6B 0(5) . . . . ?
C16B C8B C7B C6B -1(6) . . . . ?
C6A C7A C8A C16A 0(5) . . . . ?
C17C S1C C16C C8C -178(3) . . . . ?
C17C S1C C16C C15C -1(3) . . . . ?
C17C C14C C15C C5C -177(3) . . . . ?
C17C C14C C15C C16C 0(4) . . . . ?
C4C C13C N1C Pt1C 173(2) . . . . ?
C4C C13C N1C C1C 0(4) . . . . ?
C4C C13C C14C C17C -170(3) . . . . ?
C4C C13C C14C C15C 6(5) . . . . ?
C8D C7D C6D C5D 7(5) . . . . ?
C4B C3B C2B C1B 7(4) . . . . ?
C17D S1D C16D C8D 177(3) . . . . ?
C17D S1D C16D C15D 0(2) . . . . ?
C5A C15A C16A S1A 178(2) . . . . ?
C5A C15A C16A C8A 2(5) . . . . ?
C5A C6A C7A C8A 3(5) . . . . ?
C9D N2D C11D C12D 2(5) . . . . ?
C12C C18C C10C C9C 3(5) . . . . ?
C1C C2C C3C C4C 2(5) . . . . ?
C8B C7B C6B C5B -2(6) . . . . ?
C5B C15B C16B S1B -178(2) . . . . ?
C5B C15B C16B C8B -3(5) . . . . ?
C12B C18B C10B C9B 10(6) . . . . ?
C3B C4B C13B C14B -176(3) . . . . ?
C3B C4B C13B N1B 1(4) . . . . ?
C10D C18D C12D C11D 4(5) . . . . ?
C6C C5C C15C C14C 178(3) . . . . ?
C6C C5C C15C C16C 1(5) . . . . ?
C18B C10B C9B N2B -7(6) . . . . ?
C15D C5D C6D C7D -9(5) . . . . ?
C3D C2D C1D N1D 4(4) . . . . ?
C14C C13C N1C Pt1C -4(3) . . . . ?
C14C C13C N1C C1C -177(3) . . . . ?
C14C C13C C4C C3C 176(3) . . . . ?
C8C C16C C15C C5C -4(5) . . . . ?
C8C C16C C15C C14C 178(3) . . . . ?
C16C S1C C17C Pt1C -176(2) . . . . ?
C16C S1C C17C C14C 1(3) . . . . ?
C16C C8C C7C C6C 1(5) . . . . ?
C16D S1D C17D Pt1D 177(2) . . . . ?
C16D S1D C17D C14D 0(2) . . . . ?
C16D C8D C7D C6D 0(5) . . . . ?
C16D C15D C14D C13D 176(3) . . . . ?
C16D C15D C14D C17D 0(3) . . . . ?
C4D C13D N1D Pt1D -177(2) . . . . ?
C4D C13D N1D C1D -1(4) . . . . ?
C4D C13D C14D C17D 175(3) . . . . ?
C4D C13D C14D C15D -1(5) . . . . ?
C7A C6A C5A C15A -3(5) . . . . ?
C18A C10A C9A N2A 4(5) . . . . ?
C1D C2D C3D C4D -3(4) . . . . ?
C13A N1A C1A C2A 0(4) . . . . ?
C13A C14A C15A C16A -180(3) . . . . ?
C13A C14A C15A C5A 2(6) . . . . ?
C13A C14A C17A Pt1A -3(3) . . . . ?
C13A C14A C17A S1A 180(2) . . . . ?
C13A C4A C3A C2A 0(5) . . . . ?
C9A N2A C11A C12A -2(5) . . . . ?
C9A C10A C18A I1A 177(3) . . . . ?
C9A C10A C18A C12A -6(5) . . . . ?
C15C C5C C6C C7C 3(6) . . . . ?
C7C C8C C16C S1C -179(3) . . . . ?
C7C C8C C16C C15C 4(5) . . . . ?
C7D C8D C16D S1D 179(2) . . . . ?
C7D C8D C16D C15D -4(5) . . . . ?
C3C C2C C1C N1C -3(5) . . . . ?
C9B N2B C11B C12B -2(5) . . . . ?
C13B C14B C15B C16B 175(3) . . . . ?
C13B C14B C15B C5B -5(6) . . . . ?
C13B C14B C17B Pt1B 5(3) . . . . ?
C13B C14B C17B S1B -177.3(19) . . . . ?
C13B N1B C1B C2B 2(4) . . . . ?
C13B C4B C3B C2B -4(4) . . . . ?
C14D C13D N1D Pt1D 4(3) . . . . ?
C14D C13D N1D C1D -180(3) . . . . ?
C14D C13D C4D C3D -179(3) . . . . ?
C14D C15D C16D S1D 0(3) . . . . ?
C14D C15D C16D C8D -178(3) . . . . ?
C6D C5D C15D C16D 5(4) . . . . ?
C6D C5D C15D C14D -176(3) . . . . ?

# end Validation Reply Form
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.755
_oxdiff_exptl_absorpt_empirical_full_min 0.423
_vrf_PLAT080_0ver0-21856_cwo-pt4br 
;
PROBLEM: Maximum Shift/Error ............................      12.34 Why ? 
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT211_0ver0-21856_cwo-pt4br 
;
PROBLEM: ADP of Atom Pt1A      is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT213_0ver0-21856_cwo-pt4br 
;
PROBLEM: Atom C2A             has ADP max/min Ratio .....        8.8 oblate
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT971_0ver0-21856_cwo-pt4br 
;
PROBLEM: Check Calcd Resid. Dens.  0.68Ang From Pt1B            5.56 eA-3  
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
_vrf_PLAT972_0ver0-21856_cwo-pt4br 
;
PROBLEM: Check Calcd Resid. Dens.  0.61Ang From Pt1A           -7.27 eA-3  
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
# start Validation Reply Form
_vrf_SHFSU01_0ver0-21856_cwo-pt4br 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The crystal is of low quality. It was not possible to grow a better 
one. Structural data serves to demonstrate the structural motif only
;
