# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_20161110NGDZHU2_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1p9ynl
_database_code_depnum_ccdc_archive 'CCDC 1558700'
loop_
_audit_author_name
_audit_author_address
SENQIANG.ZHU
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H44 Cl3 N3 Pt S'
_chemical_formula_weight         1020.38

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1509(4)
_cell_length_b                   9.7957(4)
_cell_length_c                   24.3327(11)
_cell_angle_alpha                86.999(2)
_cell_angle_beta                 82.305(2)
_cell_angle_gamma                75.544(2)
_cell_volume                     2092.69(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8883
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.634
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15360
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7342
_reflns_number_gt                6514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+1.5211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7342
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C -0.0281(5) -0.1846(5) 0.37188(18) 0.0246(10) Uani 1 1 d . . . . .
C2 C 0.0854(5) -0.2623(5) 0.33366(18) 0.0278(11) Uani 1 1 d . . . . .
H2 H 0.1503 -0.2171 0.3113 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1029(6) -0.4062(5) 0.3285(2) 0.0334(12) Uani 1 1 d . . . . .
H3 H 0.1790 -0.4558 0.3026 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0098(6) -0.4768(5) 0.3612(2) 0.0381(13) Uani 1 1 d . . . . .
H4 H 0.0219 -0.5732 0.3577 0.046 Uiso 1 1 calc R U . . .
C5 C -0.1027(6) -0.4002(5) 0.3996(2) 0.0343(12) Uani 1 1 d . . . . .
H5 H -0.1648 -0.4467 0.4228 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1242(5) -0.2564(5) 0.40418(18) 0.0254(11) Uani 1 1 d . . . . .
C7 C -0.2227(5) -0.0185(5) 0.46367(17) 0.0240(10) Uani 1 1 d . . . . .
C8 C -0.2890(5) 0.0509(5) 0.51251(18) 0.0307(12) Uani 1 1 d . . . . .
H8 H -0.3589 0.0152 0.5366 0.037 Uiso 1 1 calc R U . . .
C9 C -0.2522(6) 0.1718(5) 0.52554(19) 0.0368(13) Uani 1 1 d . . . . .
H9 H -0.3002 0.2198 0.5576 0.044 Uiso 1 1 calc R U . . .
C10 C -0.1448(6) 0.2220(5) 0.49132(19) 0.0331(12) Uani 1 1 d . . . . .
H10 H -0.1180 0.3026 0.5006 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0757(5) 0.1517(5) 0.44252(19) 0.0297(11) Uani 1 1 d . . . . .
H11 H -0.0025 0.1858 0.4195 0.036 Uiso 1 1 calc R U . . .
C12 C -0.1150(5) 0.0317(5) 0.42806(17) 0.0222(10) Uani 1 1 d . . . . .
C13 C 0.0364(5) 0.0378(5) 0.33732(17) 0.0206(10) Uani 1 1 d . . . . .
C14 C 0.1921(5) 0.0185(4) 0.33771(17) 0.0212(10) Uani 1 1 d . . . . .
H14 H 0.2431 -0.0425 0.3634 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2702(5) 0.0927(4) 0.29861(16) 0.0161(9) Uani 1 1 d . . . . .
C16 C 0.1890(5) 0.1899(4) 0.26249(16) 0.0164(9) Uani 1 1 d . . . . .
C17 C 0.0339(5) 0.2088(5) 0.26327(18) 0.0229(10) Uani 1 1 d . . . . .
H17 H -0.0190 0.2728 0.2389 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0416(5) 0.1309(5) 0.30085(18) 0.0242(10) Uani 1 1 d . . . . .
H18 H -0.1456 0.1416 0.3014 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4393(5) 0.0906(4) 0.29022(17) 0.0186(9) Uani 1 1 d . . . . .
C20 C 0.5423(5) -0.0517(4) 0.26795(17) 0.0203(10) Uani 1 1 d . . . . .
H20A H 0.5174 -0.0639 0.2313 0.024 Uiso 1 1 calc R U . . .
H20B H 0.6468 -0.0435 0.2634 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5359(5) -0.1859(4) 0.30179(18) 0.0235(10) Uani 1 1 d . . . . .
H21A H 0.5506 -0.1727 0.3397 0.028 Uiso 1 1 calc R U . . .
H21B H 0.4360 -0.2035 0.3024 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6552(6) -0.3128(5) 0.2786(2) 0.0362(13) Uani 1 1 d . . . . .
H22A H 0.7547 -0.3030 0.2846 0.043 Uiso 1 1 calc R U . . .
H22B H 0.6534 -0.3149 0.2389 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6320(7) -0.4518(5) 0.3047(3) 0.0529(16) Uani 1 1 d . . . . .
H23A H 0.6307 -0.4496 0.3441 0.079 Uiso 1 1 calc R U . . .
H23B H 0.7136 -0.5279 0.2898 0.079 Uiso 1 1 calc R U . . .
H23C H 0.5370 -0.4657 0.2965 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4937(5) 0.1291(4) 0.34339(17) 0.0190(9) Uani 1 1 d . . . . .
H24A H 0.4922 0.0532 0.3706 0.023 Uiso 1 1 calc R U . . .
H24B H 0.5984 0.1357 0.3347 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3996(5) 0.2666(5) 0.36936(18) 0.0271(11) Uani 1 1 d . . . . .
H25A H 0.2981 0.2561 0.3827 0.032 Uiso 1 1 calc R U . . .
H25B H 0.3903 0.3408 0.3411 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4682(6) 0.3103(5) 0.4173(2) 0.0337(12) Uani 1 1 d . . . . .
H26A H 0.4809 0.2349 0.4451 0.040 Uiso 1 1 calc R U . . .
H26B H 0.5680 0.3248 0.4038 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3690(7) 0.4445(6) 0.4438(2) 0.0555(17) Uani 1 1 d . . . . .
H27A H 0.3582 0.5198 0.4167 0.083 Uiso 1 1 calc R U . . .
H27B H 0.4155 0.4684 0.4739 0.083 Uiso 1 1 calc R U . . .
H27C H 0.2706 0.4301 0.4577 0.083 Uiso 1 1 calc R U . . .
C28 C 0.4413(5) 0.2034(4) 0.24442(16) 0.0165(9) Uani 1 1 d . . . . .
C29 C 0.2969(5) 0.2585(4) 0.22858(16) 0.0167(9) Uani 1 1 d . . . . .
C30 C 0.2731(5) 0.3627(4) 0.18707(17) 0.0203(10) Uani 1 1 d . . . . .
H30 H 0.1764 0.4004 0.1770 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3976(5) 0.4087(4) 0.16123(17) 0.0200(10) Uani 1 1 d . . . . .
H31 H 0.3835 0.4767 0.1330 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5433(5) 0.3555(4) 0.17647(16) 0.0161(9) Uani 1 1 d . . . . .
C33 C 0.5648(5) 0.2504(4) 0.21824(16) 0.0182(9) Uani 1 1 d . . . . .
H33 H 0.6614 0.2124 0.2283 0.022 Uiso 1 1 calc R U . . .
C34 C 0.6719(5) 0.4095(4) 0.14816(16) 0.0170(9) Uani 1 1 d . . . . .
C35 C 0.6496(5) 0.5531(4) 0.13543(16) 0.0177(9) Uani 1 1 d . . . . .
H35 H 0.5548 0.6134 0.1455 0.021 Uiso 1 1 calc R U . . .
C36 C 0.7660(5) 0.6077(4) 0.10805(16) 0.0161(9) Uani 1 1 d . . . . .
C37 C 0.9066(5) 0.5134(4) 0.09188(16) 0.0146(9) Uani 1 1 d . . . . .
C38 C 0.9329(5) 0.3691(4) 0.10446(16) 0.0159(9) Uani 1 1 d . . . . .
C39 C 0.8158(5) 0.3180(4) 0.13366(16) 0.0171(9) Uani 1 1 d . . . . .
H39 H 0.8325 0.2229 0.1437 0.021 Uiso 1 1 calc R U . . .
C40 C 0.7697(5) 0.7534(4) 0.09517(16) 0.0171(9) Uani 1 1 d . . . . .
C41 C 0.6527(5) 0.8714(4) 0.10898(17) 0.0199(10) Uani 1 1 d . . . . .
H41 H 0.5602 0.8604 0.1273 0.024 Uiso 1 1 calc R U . . .
C42 C 0.6721(5) 1.0046(4) 0.09589(17) 0.0210(10) Uani 1 1 d . . . . .
H42 H 0.5948 1.0836 0.1064 0.025 Uiso 1 1 calc R U . . .
C43 C 0.8088(5) 1.0197(4) 0.06670(17) 0.0215(10) Uani 1 1 d . . . . .
H43 H 0.8229 1.1084 0.0558 0.026 Uiso 1 1 calc R U . . .
C44 C 0.9226(5) 0.8999(4) 0.05436(16) 0.0195(10) Uani 1 1 d . . . . .
H44 H 1.0148 0.9099 0.0355 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0869(5) 0.2919(4) 0.08221(16) 0.0159(9) Uani 1 1 d . . . . .
C46 C 1.1459(5) 0.1476(4) 0.08552(18) 0.0224(10) Uani 1 1 d . . . . .
H46 H 1.0883 0.0906 0.1048 0.027 Uiso 1 1 calc R U . . .
C47 C 1.2908(5) 0.0884(5) 0.06002(18) 0.0257(11) Uani 1 1 d . . . . .
H47 H 1.3307 -0.0087 0.0615 0.031 Uiso 1 1 calc R U . . .
C48 C 1.3749(5) 0.1752(5) 0.03246(18) 0.0249(11) Uani 1 1 d . . . . .
H48 H 1.4714 0.1367 0.0142 0.030 Uiso 1 1 calc R U . . .
C49 C 1.3161(5) 0.3197(4) 0.03184(16) 0.0179(9) Uani 1 1 d . . . . .
H49 H 1.3753 0.3778 0.0143 0.021 Uiso 1 1 calc R U . . .
C50 C 0.1285(6) 0.7592(6) 0.1822(2) 0.0405(14) Uani 1 1 d . . . . .
H50A H 0.1322 0.6764 0.2061 0.049 Uiso 1 1 calc R U . . .
H50B H 0.1433 0.7294 0.1440 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 1.28729(12) 0.68256(11) 0.02417(5) 0.0258(3) Uani 1 1 d . . . . .
Cl2 Cl 0.27379(16) 0.83695(19) 0.19319(6) 0.0555(4) Uani 1 1 d . . . . .
Cl3 Cl -0.05061(15) 0.87832(17) 0.19604(6) 0.0498(4) Uani 1 1 d . . . . .
N1 N -0.0491(4) -0.0374(4) 0.37717(14) 0.0222(9) Uani 1 1 d . . . . .
N2 N 0.9071(4) 0.7700(3) 0.06823(13) 0.0170(8) Uani 1 1 d . . . . .
N3 N 1.1745(4) 0.3778(4) 0.05614(13) 0.0170(8) Uani 1 1 d . . . . .
Pt1 Pt 1.07072(2) 0.58628(2) 0.05672(2) 0.01524(6) Uani 1 1 d . . . . .
S1 S -0.28741(14) -0.16369(14) 0.44621(5) 0.0333(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(6) . ?
C1 C6 1.397(6) . ?
C1 N1 1.417(6) . ?
C2 C3 1.389(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 S1 1.764(4) . ?
C7 C8 1.389(6) . ?
C7 C12 1.390(6) . ?
C7 S1 1.762(5) . ?
C8 C9 1.372(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9300 . ?
C12 N1 1.428(5) . ?
C13 C18 1.374(6) . ?
C13 C14 1.391(6) . ?
C13 N1 1.451(5) . ?
C14 C15 1.396(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(6) . ?
C15 C19 1.529(6) . ?
C16 C17 1.383(6) . ?
C16 C29 1.470(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C28 1.529(6) . ?
C19 C24 1.544(6) . ?
C19 C20 1.553(5) . ?
C20 C21 1.524(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.512(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.523(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.523(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.524(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.518(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.390(6) . ?
C28 C29 1.395(6) . ?
C29 C30 1.396(6) . ?
C30 C31 1.389(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(6) . ?
C32 C34 1.482(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(6) . ?
C34 C39 1.407(6) . ?
C35 C36 1.387(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.405(5) . ?
C36 C40 1.452(6) . ?
C37 C38 1.398(6) . ?
C37 Pt1 1.903(4) . ?
C38 C39 1.390(5) . ?
C38 C45 1.468(5) . ?
C39 H39 0.9300 . ?
C40 N2 1.381(5) . ?
C40 C41 1.386(6) . ?
C41 C42 1.376(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9300 . ?
C44 N2 1.336(5) . ?
C44 H44 0.9300 . ?
C45 N3 1.378(5) . ?
C45 C46 1.383(6) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.377(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9300 . ?
C49 N3 1.347(5) . ?
C49 H49 0.9300 . ?
C50 Cl2 1.744(5) . ?
C50 Cl3 1.761(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
Cl1 Pt1 2.4246(10) . ?
N2 Pt1 2.038(3) . ?
N3 Pt1 2.026(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.6(4) . . ?
C2 C1 N1 121.8(4) . . ?
C6 C1 N1 120.6(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 S1 118.1(4) . . ?
C1 C6 S1 120.8(3) . . ?
C8 C7 C12 120.3(4) . . ?
C8 C7 S1 118.3(3) . . ?
C12 C7 S1 121.3(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 N1 120.9(4) . . ?
C7 C12 N1 120.5(4) . . ?
C18 C13 C14 121.6(4) . . ?
C18 C13 N1 118.2(4) . . ?
C14 C13 N1 120.2(4) . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 C19 128.8(4) . . ?
C16 C15 C19 111.6(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 C29 131.0(4) . . ?
C15 C16 C29 108.0(4) . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C15 C19 C28 100.3(3) . . ?
C15 C19 C24 112.2(3) . . ?
C28 C19 C24 112.2(3) . . ?
C15 C19 C20 113.2(3) . . ?
C28 C19 C20 108.6(3) . . ?
C24 C19 C20 110.0(4) . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20A 107.7 . . ?
C19 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C19 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C22 C21 C20 112.3(4) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 113.1(4) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 114.6(4) . . ?
C25 C24 H24A 108.6 . . ?
C19 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C19 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 113.0(4) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 111.9(4) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.1(4) . . ?
C33 C28 C19 128.4(4) . . ?
C29 C28 C19 111.5(3) . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 C16 108.6(4) . . ?
C30 C29 C16 130.4(4) . . ?
C31 C30 C29 118.3(4) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 C34 119.7(4) . . ?
C33 C32 C34 121.3(4) . . ?
C28 C33 C32 119.8(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C39 119.6(4) . . ?
C35 C34 C32 119.4(4) . . ?
C39 C34 C32 121.0(4) . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 118.0(4) . . ?
C35 C36 C40 129.7(4) . . ?
C37 C36 C40 112.2(3) . . ?
C38 C37 C36 122.0(4) . . ?
C38 C37 Pt1 119.0(3) . . ?
C36 C37 Pt1 118.9(3) . . ?
C39 C38 C37 118.7(4) . . ?
C39 C38 C45 129.3(4) . . ?
C37 C38 C45 112.0(4) . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
N2 C40 C41 119.6(4) . . ?
N2 C40 C36 114.2(3) . . ?
C41 C40 C36 126.2(4) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 118.3(4) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
N2 C44 C43 123.2(4) . . ?
N2 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
N3 C45 C46 120.4(4) . . ?
N3 C45 C38 113.4(4) . . ?
C46 C45 C38 126.2(4) . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 119.0(4) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
N3 C49 C48 121.1(4) . . ?
N3 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
Cl2 C50 Cl3 110.9(3) . . ?
Cl2 C50 H50A 109.5 . . ?
Cl3 C50 H50A 109.5 . . ?
Cl2 C50 H50B 109.5 . . ?
Cl3 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C1 N1 C12 121.5(4) . . ?
C1 N1 C13 119.2(3) . . ?
C12 N1 C13 116.7(3) . . ?
C44 N2 C40 119.0(3) . . ?
C44 N2 Pt1 126.8(3) . . ?
C40 N2 Pt1 114.1(3) . . ?
C49 N3 C45 119.5(4) . . ?
C49 N3 Pt1 125.7(3) . . ?
C45 N3 Pt1 114.9(3) . . ?
C37 Pt1 N3 80.49(15) . . ?
C37 Pt1 N2 80.55(15) . . ?
N3 Pt1 N2 161.01(13) . . ?
C37 Pt1 Cl1 172.44(12) . . ?
N3 Pt1 Cl1 99.85(10) . . ?
N2 Pt1 Cl1 99.09(10) . . ?
C7 S1 C6 100.0(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
C6 C1 C2 C3 -0.8(7) . . . . ?
N1 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C1 -3.1(8) . . . . ?
C4 C5 C6 S1 170.3(4) . . . . ?
C2 C1 C6 C5 2.6(7) . . . . ?
N1 C1 C6 C5 -179.1(4) . . . . ?
C2 C1 C6 S1 -170.7(4) . . . . ?
N1 C1 C6 S1 7.6(6) . . . . ?
C12 C7 C8 C9 1.8(7) . . . . ?
S1 C7 C8 C9 -174.3(4) . . . . ?
C7 C8 C9 C10 -2.6(8) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C10 C11 C12 C7 -1.1(7) . . . . ?
C10 C11 C12 N1 177.5(4) . . . . ?
C8 C7 C12 C11 0.1(7) . . . . ?
S1 C7 C12 C11 176.0(4) . . . . ?
C8 C7 C12 N1 -178.5(4) . . . . ?
S1 C7 C12 N1 -2.6(6) . . . . ?
C18 C13 C14 C15 -2.1(6) . . . . ?
N1 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C16 3.6(5) . . . . ?
C13 C14 C15 C19 180.0(4) . . . . ?
C14 C15 C16 C17 -3.0(6) . . . . ?
C19 C15 C16 C17 -179.9(3) . . . . ?
C14 C15 C16 C29 176.5(3) . . . . ?
C19 C15 C16 C29 -0.5(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C29 C16 C17 C18 -178.6(4) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
N1 C13 C18 C17 177.8(3) . . . . ?
C16 C17 C18 C13 0.9(6) . . . . ?
C14 C15 C19 C28 -175.6(4) . . . . ?
C16 C15 C19 C28 0.9(4) . . . . ?
C14 C15 C19 C24 -56.3(5) . . . . ?
C16 C15 C19 C24 120.3(4) . . . . ?
C14 C15 C19 C20 68.9(5) . . . . ?
C16 C15 C19 C20 -114.5(4) . . . . ?
C15 C19 C20 C21 -58.3(5) . . . . ?
C28 C19 C20 C21 -168.7(4) . . . . ?
C24 C19 C20 C21 68.1(5) . . . . ?
C19 C20 C21 C22 -173.2(4) . . . . ?
C20 C21 C22 C23 -168.9(4) . . . . ?
C15 C19 C24 C25 -52.5(5) . . . . ?
C28 C19 C24 C25 59.6(5) . . . . ?
C20 C19 C24 C25 -179.4(3) . . . . ?
C19 C24 C25 C26 -172.8(4) . . . . ?
C24 C25 C26 C27 -177.8(4) . . . . ?
C15 C19 C28 C33 -179.7(4) . . . . ?
C24 C19 C28 C33 61.1(5) . . . . ?
C20 C19 C28 C33 -60.8(5) . . . . ?
C15 C19 C28 C29 -1.1(4) . . . . ?
C24 C19 C28 C29 -120.4(4) . . . . ?
C20 C19 C28 C29 117.8(4) . . . . ?
C33 C28 C29 C30 -1.0(6) . . . . ?
C19 C28 C29 C30 -179.7(3) . . . . ?
C33 C28 C29 C16 179.6(3) . . . . ?
C19 C28 C29 C16 0.9(4) . . . . ?
C17 C16 C29 C28 179.1(4) . . . . ?
C15 C16 C29 C28 -0.3(4) . . . . ?
C17 C16 C29 C30 -0.3(7) . . . . ?
C15 C16 C29 C30 -179.6(4) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C16 C29 C30 C31 -179.7(4) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C30 C31 C32 C33 1.4(6) . . . . ?
C30 C31 C32 C34 -179.1(3) . . . . ?
C29 C28 C33 C32 1.2(6) . . . . ?
C19 C28 C33 C32 179.6(4) . . . . ?
C31 C32 C33 C28 -1.4(5) . . . . ?
C34 C32 C33 C28 179.2(3) . . . . ?
C31 C32 C34 C35 40.0(5) . . . . ?
C33 C32 C34 C35 -140.5(4) . . . . ?
C31 C32 C34 C39 -139.6(4) . . . . ?
C33 C32 C34 C39 39.8(5) . . . . ?
C39 C34 C35 C36 0.8(6) . . . . ?
C32 C34 C35 C36 -178.8(4) . . . . ?
C34 C35 C36 C37 1.9(6) . . . . ?
C34 C35 C36 C40 -174.4(4) . . . . ?
C35 C36 C37 C38 -2.5(6) . . . . ?
C40 C36 C37 C38 174.5(4) . . . . ?
C35 C36 C37 Pt1 -177.7(3) . . . . ?
C40 C36 C37 Pt1 -0.7(5) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
Pt1 C37 C38 C39 175.4(3) . . . . ?
C36 C37 C38 C45 178.7(4) . . . . ?
Pt1 C37 C38 C45 -6.1(5) . . . . ?
C37 C38 C39 C34 2.6(6) . . . . ?
C45 C38 C39 C34 -175.6(4) . . . . ?
C35 C34 C39 C38 -3.1(6) . . . . ?
C32 C34 C39 C38 176.5(4) . . . . ?
C35 C36 C40 N2 178.6(4) . . . . ?
C37 C36 C40 N2 2.1(5) . . . . ?
C35 C36 C40 C41 0.8(7) . . . . ?
C37 C36 C40 C41 -175.7(4) . . . . ?
N2 C40 C41 C42 0.3(6) . . . . ?
C36 C40 C41 C42 177.9(4) . . . . ?
C40 C41 C42 C43 2.4(6) . . . . ?
C41 C42 C43 C44 -3.1(6) . . . . ?
C42 C43 C44 N2 1.2(7) . . . . ?
C39 C38 C45 N3 -178.9(4) . . . . ?
C37 C38 C45 N3 2.8(5) . . . . ?
C39 C38 C45 C46 1.1(7) . . . . ?
C37 C38 C45 C46 -177.2(4) . . . . ?
N3 C45 C46 C47 -3.4(6) . . . . ?
C38 C45 C46 C47 176.6(4) . . . . ?
C45 C46 C47 C48 1.1(7) . . . . ?
C46 C47 C48 C49 1.8(7) . . . . ?
C47 C48 C49 N3 -2.5(7) . . . . ?
C2 C1 N1 C12 -153.4(4) . . . . ?
C6 C1 N1 C12 28.3(7) . . . . ?
C2 C1 N1 C13 7.9(7) . . . . ?
C6 C1 N1 C13 -170.4(4) . . . . ?
C11 C12 N1 C1 150.3(4) . . . . ?
C7 C12 N1 C1 -31.1(7) . . . . ?
C11 C12 N1 C13 -11.4(6) . . . . ?
C7 C12 N1 C13 167.1(4) . . . . ?
C18 C13 N1 C1 111.0(5) . . . . ?
C14 C13 N1 C1 -71.0(5) . . . . ?
C18 C13 N1 C12 -86.8(5) . . . . ?
C14 C13 N1 C12 91.2(5) . . . . ?
C43 C44 N2 C40 1.5(6) . . . . ?
C43 C44 N2 Pt1 -175.8(3) . . . . ?
C41 C40 N2 C44 -2.2(6) . . . . ?
C36 C40 N2 C44 179.9(4) . . . . ?
C41 C40 N2 Pt1 175.4(3) . . . . ?
C36 C40 N2 Pt1 -2.5(4) . . . . ?
C48 C49 N3 C45 0.2(6) . . . . ?
C48 C49 N3 Pt1 -178.1(3) . . . . ?
C46 C45 N3 C49 2.7(6) . . . . ?
C38 C45 N3 C49 -177.2(3) . . . . ?
C46 C45 N3 Pt1 -178.8(3) . . . . ?
C38 C45 N3 Pt1 1.2(4) . . . . ?
C8 C7 S1 C6 -154.6(4) . . . . ?
C12 C7 S1 C6 29.4(4) . . . . ?
C5 C6 S1 C7 154.7(4) . . . . ?
C1 C6 S1 C7 -31.9(4) . . . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.116

