# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_mo_0126t02
_database_code_depnum_ccdc_archive 'CCDC 2526098'
loop_
_audit_author_name
_audit_author_address
'LI Wentao'
;GUI ZHOU University
China
;
_audit_update_record             
;
2026-01-27 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2026-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H34 N6 Pt2 S6, 1[CH3OH], 1[CH2Cl2]'
_chemical_formula_sum            'C54 H34 N6 Pt2 S6'
_chemical_formula_weight         1349.41
_chemical_absolute_configuration syn
_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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5446(9)
_cell_length_b                   19.2471(15)
_cell_length_c                   22.0945(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5334.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.5437.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            189858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12772
_reflns_number_total             13276
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.067(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      0.979
_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)+(0.0303P)²+15.9608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.933(6)
 0.067(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C19(H19), C22(H22), C53(H53), C35(H35), C37(H37), C24(H24),
 C50(H50), C43(H43), C23(H23), C51(H51), C52(H52), C5(H5), C8(H8), C34(H34),
 C9(H9), C6(H6), C40(H40), C7(H7), C32(H32), C41(H41), C33(H33), C16(H16),
 C18(H18), C17(H17), C14(H14), C15(H15), C42(H42)
;
_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
Pt2 Pt 0.42388(2) 0.52958(2) 0.55059(2) 0.01462(5) Uani 1 1 d . . . . .
Pt1 Pt 0.42799(2) 0.38061(2) 0.58020(2) 0.01432(5) Uani 1 1 d . . . . .
S1 S 0.61032(11) 0.38986(8) 0.58337(7) 0.0190(3) Uani 1 1 d . . . . .
S6 S 0.18089(13) 0.50101(10) 0.40486(7) 0.0266(3) Uani 1 1 d . . . . .
S3 S 0.42290(15) 0.49919(7) 0.76470(6) 0.0219(3) Uani 1 1 d . . . . .
S5 S 0.28807(12) 0.30462(9) 0.40537(7) 0.0233(3) Uani 1 1 d . . . . .
S2 S 0.35421(11) 0.54759(7) 0.64509(7) 0.0179(3) Uani 1 1 d . . . . .
S4 S 0.74416(12) 0.48824(9) 0.65223(8) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.4315(4) 0.4179(2) 0.6706(2) 0.0170(9) Uani 1 1 d . . . . .
N4 N 0.4812(4) 0.5110(3) 0.4645(2) 0.0202(10) Uani 1 1 d . . . . .
N2 N 0.5755(4) 0.5292(2) 0.5937(2) 0.0175(8) Uani 1 1 d . . . . .
C26 C 0.1096(5) 0.3514(3) 0.5133(3) 0.0189(11) Uani 1 1 d . . . . .
C27 C 0.2238(5) 0.3525(3) 0.5222(3) 0.0164(10) Uani 1 1 d . . . . .
N3 N 0.2636(4) 0.3715(3) 0.5762(2) 0.0189(10) Uani 1 1 d . . . . .
C47 C 0.2874(5) 0.5289(3) 0.5046(3) 0.0194(11) Uani 1 1 d . . . . .
C25 C 0.0607(5) 0.3324(3) 0.4580(3) 0.0258(13) Uani 1 1 d . . . . .
H25 H 0.103874 0.320011 0.424395 0.031 Uiso 1 1 calc R U . . .
C48 C 0.1771(5) 0.5387(3) 0.5182(3) 0.0198(12) Uani 1 1 d . . . . .
C2 C 0.4486(6) 0.4082(3) 0.7804(3) 0.0250(14) Uani 1 1 d . . . . .
H2A H 0.503862 0.402951 0.812039 0.030 Uiso 1 1 calc R U . . .
H2B H 0.382871 0.384240 0.793653 0.030 Uiso 1 1 calc R U . . .
C44 C 0.4371(5) 0.4769(3) 0.3623(3) 0.0212(11) Uani 1 1 d . . . . .
C29 C 0.4114(4) 0.3420(3) 0.4971(2) 0.0152(10) Uani 1 1 d . . . . .
C28 C 0.3051(4) 0.3353(3) 0.4789(3) 0.0157(10) Uani 1 1 d . . . . .
C46 C 0.3002(5) 0.5103(3) 0.4447(3) 0.0183(11) Uani 1 1 d . . . . .
C19 C 0.2007(5) 0.3877(3) 0.6232(3) 0.0192(11) Uani 1 1 d . . . . .
H19 H 0.232456 0.400776 0.660506 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4049(4) 0.4806(3) 0.6875(2) 0.0166(11) Uani 1 1 d . . . . .
C21 C 0.0434(4) 0.3674(3) 0.5632(3) 0.0182(12) Uani 1 1 d . . . . .
C22 C -0.0715(5) 0.3648(3) 0.5566(3) 0.0246(12) Uani 1 1 d . . . . .
H22 H -0.116302 0.375189 0.590025 0.030 Uiso 1 1 calc R U . . .
C53 C 0.1237(6) 0.5600(4) 0.5724(3) 0.0266(14) Uani 1 1 d . . . . .
H53 H 0.163695 0.571882 0.607447 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5933(4) 0.3171(3) 0.4463(3) 0.0207(11) Uani 1 1 d . . . . .
H35 H 0.634408 0.329644 0.480693 0.025 Uiso 1 1 calc R U . . .
C37 C 0.5859(5) 0.5032(3) 0.4524(3) 0.0203(11) Uani 1 1 d . . . . .
H37 H 0.636528 0.512367 0.483352 0.024 Uiso 1 1 calc R U . . .
C24 C -0.0488(5) 0.3318(4) 0.4523(3) 0.0308(15) Uani 1 1 d . . . . .
H24 H -0.080281 0.320700 0.414370 0.037 Uiso 1 1 calc R U . . .
C50 C -0.0016(5) 0.5267(4) 0.4709(3) 0.0292(14) Uani 1 1 d . . . . .
H50 H -0.043775 0.515367 0.436611 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3625(6) 0.4615(4) 0.3146(3) 0.0295(14) Uani 1 1 d . . . . .
H43 H 0.288336 0.467798 0.321405 0.035 Uiso 1 1 calc R U . . .
C23 C -0.1146(5) 0.3474(4) 0.5025(3) 0.0278(14) Uani 1 1 d . . . . .
H23 H -0.189870 0.345707 0.498180 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4061(4) 0.4987(3) 0.4218(3) 0.0185(11) Uani 1 1 d . . . . .
C51 C -0.0474(5) 0.5466(5) 0.5243(4) 0.0361(18) Uani 1 1 d . . . . .
H51 H -0.122804 0.548988 0.527384 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4233(5) 0.3002(3) 0.3954(2) 0.0191(10) Uani 1 1 d . . . . .
C52 C 0.0140(6) 0.5632(5) 0.5735(4) 0.0365(17) Uani 1 1 d . . . . .
H52 H -0.020399 0.577412 0.609767 0.044 Uiso 1 1 calc R U . . .
N5 N -0.0215(5) 0.4041(4) 0.7145(3) 0.0391(15) Uani 1 1 d . . . . .
C30 C 0.4803(5) 0.3211(3) 0.4484(3) 0.0179(11) Uani 1 1 d . . . . .
C5 C 0.3693(6) 0.2733(4) 0.7182(3) 0.0286(14) Uani 1 1 d . . . . .
H5 H 0.308740 0.302677 0.721045 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0295(5) 0.3975(4) 0.6726(3) 0.0254(13) Uani 1 1 d . . . . .
C3 C 0.4877(5) 0.3796(3) 0.7197(3) 0.0193(11) Uani 1 1 d . . . . .
H3 H 0.565735 0.389355 0.716150 0.023 Uiso 1 1 calc R U . . .
C39 C 0.5460(5) 0.4683(3) 0.3493(3) 0.0228(12) Uani 1 1 d . . . . .
C4 C 0.4713(5) 0.3017(3) 0.7150(3) 0.0214(12) Uani 1 1 d . . . . .
C8 C 0.5450(6) 0.1855(4) 0.7090(3) 0.0335(16) Uani 1 1 d . . . . .
H8 H 0.605022 0.155601 0.705691 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6433(5) 0.2950(4) 0.3939(3) 0.0241(13) Uani 1 1 d . . . . .
H34 H 0.718940 0.292786 0.392795 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5591(6) 0.2571(4) 0.7100(3) 0.0306(14) Uani 1 1 d . . . . .
H9 H 0.628941 0.275916 0.707359 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7329(5) 0.4739(4) 0.3856(3) 0.0286(14) Uani 1 1 d . . . . .
C12 C 0.6113(5) 0.5927(3) 0.6272(3) 0.0198(11) Uani 1 1 d . . . . .
H12 H 0.568981 0.596485 0.665367 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5949(5) 0.6583(3) 0.5909(3) 0.0257(13) Uani 1 1 d . . . . .
C6 C 0.3567(6) 0.2004(4) 0.7172(3) 0.0306(15) Uani 1 1 d . . . . .
H6 H 0.287285 0.180899 0.719728 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5786(7) 0.4450(4) 0.2918(3) 0.0296(13) Uani 1 1 d . . . . .
H40 H 0.652430 0.439630 0.283401 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4431(7) 0.1575(3) 0.7128(3) 0.0345(18) Uani 1 1 d . . . . .
H7 H 0.433465 0.108587 0.712228 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6208(5) 0.4826(3) 0.3967(3) 0.0227(12) Uani 1 1 d . . . . .
C32 C 0.4748(5) 0.2788(4) 0.3429(3) 0.0245(13) Uani 1 1 d . . . . .
H32 H 0.435195 0.266412 0.307907 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5053(6) 0.4299(5) 0.2482(3) 0.0356(17) Uani 1 1 d . . . . .
H41 H 0.528015 0.413887 0.209590 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5853(6) 0.2760(3) 0.3429(3) 0.0262(13) Uani 1 1 d . . . . .
H33 H 0.621770 0.260881 0.307611 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5658(12) 0.7824(5) 0.5291(5) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.554860 0.824504 0.507547 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6469(8) 0.6692(4) 0.5367(4) 0.0431(19) Uani 1 1 d . . . . .
H18 H 0.692999 0.634607 0.520855 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6316(10) 0.7311(5) 0.5053(4) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.666241 0.738336 0.467615 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5285(7) 0.7092(4) 0.6152(4) 0.0381(17) Uani 1 1 d . . . . .
H14 H 0.491940 0.701659 0.652317 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5172(9) 0.7720(5) 0.5833(5) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.474645 0.807959 0.600102 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7297(5) 0.5819(4) 0.6440(3) 0.0278(14) Uani 1 1 d . . . . .
H11A H 0.747088 0.605900 0.682407 0.033 Uiso 1 1 calc R U . . .
H11B H 0.777024 0.599716 0.611721 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0920(5) 0.3859(3) 0.6186(3) 0.0202(11) Uani 1 1 d . . . . .
C49 C 0.1090(5) 0.5238(3) 0.4687(3) 0.0206(12) Uani 1 1 d . . . . .
C42 C 0.3969(6) 0.4382(4) 0.2604(3) 0.0357(17) Uani 1 1 d . . . . .
H42 H 0.346236 0.427182 0.229887 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6319(4) 0.4745(3) 0.6060(3) 0.0186(11) Uani 1 1 d . . . . .
N6 N 0.8199(5) 0.4659(4) 0.3741(3) 0.0415(16) 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
Pt2 Pt1 2.9413(3) . ?
Pt2 S2 2.2898(15) . ?
Pt2 N4 2.066(5) . ?
Pt2 N2 2.127(5) . ?
Pt2 C47 1.991(6) . ?
Pt1 S1 2.2951(14) . ?
Pt1 N1 2.123(4) . ?
Pt1 N3 2.072(5) . ?
Pt1 C29 1.993(5) . ?
S1 C10 1.725(6) . ?
S6 C46 1.746(6) . ?
S6 C49 1.730(6) . ?
S3 C2 1.814(7) . ?
S3 C1 1.757(6) . ?
S5 C28 1.743(6) . ?
S5 C31 1.713(7) . ?
S2 C1 1.717(6) . ?
S4 C11 1.820(7) . ?
S4 C10 1.760(6) . ?
N1 C1 1.306(7) . ?
N1 C3 1.489(7) . ?
N4 C37 1.348(8) . ?
N4 C45 1.353(8) . ?
N2 C12 1.498(7) . ?
N2 C10 1.297(8) . ?
C26 C27 1.446(8) . ?
C26 C25 1.415(9) . ?
C26 C21 1.414(8) . ?
C27 N3 1.343(8) . ?
C27 C28 1.437(8) . ?
N3 C19 1.340(8) . ?
C47 C48 1.428(8) . ?
C47 C46 1.380(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(9) . ?
C48 C53 1.434(9) . ?
C48 C49 1.417(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(8) . ?
C44 C43 1.439(9) . ?
C44 C45 1.434(8) . ?
C44 C39 1.406(9) . ?
C29 C28 1.398(7) . ?
C29 C30 1.437(8) . ?
C46 C45 1.439(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(8) . ?
C21 C22 1.449(9) . ?
C21 C20 1.413(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.354(9) . ?
C53 H53 0.9500 . ?
C53 C52 1.378(9) . ?
C35 H35 0.9500 . ?
C35 C30 1.420(8) . ?
C35 C34 1.382(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.415(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(11) . ?
C50 C49 1.389(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.351(10) . ?
C23 H23 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.369(11) . ?
C31 C30 1.429(8) . ?
C31 C32 1.389(8) . ?
C52 H52 0.9500 . ?
N5 C36 1.133(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.394(9) . ?
C5 C6 1.412(10) . ?
C36 C20 1.445(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.516(9) . ?
C39 C40 1.407(8) . ?
C39 C38 1.433(9) . ?
C4 C9 1.401(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(10) . ?
C8 C7 1.389(12) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(10) . ?
C9 H9 0.9500 . ?
C54 C38 1.438(9) . ?
C54 N6 1.132(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.509(9) . ?
C12 C11 1.546(9) . ?
C13 C18 1.378(11) . ?
C13 C14 1.394(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.364(10) . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(11) . ?
C33 H33 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(17) . ?
C16 C15 1.360(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(13) . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.406(12) . ?
C15 H15 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C42 H42 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
S2 Pt2 Pt1 87.22(4) . . ?
N4 Pt2 Pt1 91.72(15) . . ?
N4 Pt2 S2 177.65(16) . . ?
N4 Pt2 N2 95.78(19) . . ?
N2 Pt2 Pt1 83.17(13) . . ?
N2 Pt2 S2 86.18(13) . . ?
C47 Pt2 Pt1 97.02(17) . . ?
C47 Pt2 S2 97.96(18) . . ?
C47 Pt2 N4 80.1(2) . . ?
C47 Pt2 N2 175.9(2) . . ?
S1 Pt1 Pt2 87.06(4) . . ?
N1 Pt1 Pt2 83.09(12) . . ?
N1 Pt1 S1 85.65(15) . . ?
N3 Pt1 Pt2 93.16(14) . . ?
N3 Pt1 S1 179.18(16) . . ?
N3 Pt1 N1 95.2(2) . . ?
C29 Pt1 Pt2 99.01(16) . . ?
C29 Pt1 S1 99.27(16) . . ?
C29 Pt1 N1 174.7(2) . . ?
C29 Pt1 N3 79.9(2) . . ?
C10 S1 Pt1 103.78(19) . . ?
C49 S6 C46 90.6(3) . . ?
C1 S3 C2 90.6(3) . . ?
C31 S5 C28 90.8(3) . . ?
C1 S2 Pt2 104.06(19) . . ?
C10 S4 C11 90.7(3) . . ?
C1 N1 Pt1 125.2(4) . . ?
C1 N1 C3 111.7(5) . . ?
C3 N1 Pt1 121.8(4) . . ?
C37 N4 Pt2 122.7(4) . . ?
C37 N4 C45 121.4(5) . . ?
C45 N4 Pt2 115.4(4) . . ?
C12 N2 Pt2 119.1(4) . . ?
C10 N2 Pt2 125.8(4) . . ?
C10 N2 C12 113.3(5) . . ?
C25 C26 C27 123.4(6) . . ?
C21 C26 C27 118.2(5) . . ?
C21 C26 C25 118.3(5) . . ?
N3 C27 C26 119.5(5) . . ?
N3 C27 C28 112.9(5) . . ?
C28 C27 C26 127.6(5) . . ?
C27 N3 Pt1 115.5(4) . . ?
C19 N3 Pt1 122.2(4) . . ?
C19 N3 C27 122.2(5) . . ?
C48 C47 Pt2 136.4(5) . . ?
C46 C47 Pt2 113.0(4) . . ?
C46 C47 C48 110.4(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C47 C48 C53 131.8(6) . . ?
C49 C48 C47 113.3(6) . . ?
C49 C48 C53 114.9(6) . . ?
S3 C2 H2A 111.0 . . ?
S3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 S3 103.7(4) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C45 C44 C43 123.7(6) . . ?
C39 C44 C43 117.2(6) . . ?
C39 C44 C45 119.0(5) . . ?
C28 C29 Pt1 113.5(4) . . ?
C28 C29 C30 109.5(5) . . ?
C30 C29 Pt1 137.0(4) . . ?
C27 C28 S5 127.7(4) . . ?
C29 C28 S5 114.6(4) . . ?
C29 C28 C27 117.7(5) . . ?
C47 C46 S6 114.2(4) . . ?
C47 C46 C45 119.0(5) . . ?
C45 C46 S6 126.8(5) . . ?
N3 C19 H19 119.2 . . ?
N3 C19 C20 121.6(6) . . ?
C20 C19 H19 119.2 . . ?
S2 C1 S3 115.1(3) . . ?
N1 C1 S3 115.7(4) . . ?
N1 C1 S2 129.2(4) . . ?
C26 C21 C22 119.8(6) . . ?
C20 C21 C26 118.5(5) . . ?
C20 C21 C22 121.7(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.2 . . ?
C48 C53 H53 120.2 . . ?
C52 C53 C48 119.6(7) . . ?
C52 C53 H53 120.2 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C30 119.8(6) . . ?
N4 C37 H37 119.2 . . ?
N4 C37 C38 121.5(6) . . ?
C38 C37 H37 119.2 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C51 C50 H50 121.3 . . ?
C51 C50 C49 117.5(7) . . ?
C49 C50 H50 121.3 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.7(7) . . ?
C42 C43 H43 119.7 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N4 C45 C44 120.1(5) . . ?
N4 C45 C46 111.8(5) . . ?
C44 C45 C46 128.2(5) . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 120.9(6) . . ?
C52 C51 H51 119.5 . . ?
C30 C31 S5 112.1(4) . . ?
C32 C31 S5 125.6(5) . . ?
C32 C31 C30 122.3(6) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 C53 122.5(8) . . ?
C51 C52 H52 118.7 . . ?
C35 C30 C29 129.8(6) . . ?
C35 C30 C31 117.2(6) . . ?
C31 C30 C29 113.0(5) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(7) . . ?
C6 C5 H5 120.2 . . ?
N5 C36 C20 177.1(8) . . ?
N1 C3 C2 107.9(5) . . ?
N1 C3 H3 108.3 . . ?
N1 C3 C4 112.1(5) . . ?
C2 C3 H3 108.3 . . ?
C4 C3 C2 111.9(5) . . ?
C4 C3 H3 108.3 . . ?
C44 C39 C40 120.3(6) . . ?
C44 C39 C38 117.6(5) . . ?
C40 C39 C38 122.1(6) . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 C9 119.0(6) . . ?
C9 C4 C3 120.3(6) . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0(7) . . ?
C7 C8 H8 120.0 . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C33 121.4(6) . . ?
C33 C34 H34 119.3 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
N6 C54 C38 176.6(8) . . ?
N2 C12 H12 108.4 . . ?
N2 C12 C13 112.3(5) . . ?
N2 C12 C11 107.3(5) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 C11 111.9(5) . . ?
C11 C12 H12 108.4 . . ?
C18 C13 C12 121.7(7) . . ?
C18 C13 C14 120.7(7) . . ?
C14 C13 C12 117.6(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 H6 119.6 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(7) . . ?
C41 C40 H40 119.7 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 120.0 . . ?
C37 C38 C39 120.4(6) . . ?
C37 C38 C54 120.1(6) . . ?
C39 C38 C54 119.5(6) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(6) . . ?
C33 C32 H32 120.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(6) . . ?
C42 C41 H41 120.1 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(8) . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 119.9(9) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(8) . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 121.6(9) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
S4 C11 H11A 110.8 . . ?
S4 C11 H11B 110.8 . . ?
C12 C11 S4 104.7(4) . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 C36 118.4(6) . . ?
C21 C20 C36 121.4(5) . . ?
C48 C49 S6 111.5(5) . . ?
C50 C49 S6 124.1(5) . . ?
C50 C49 C48 124.5(6) . . ?
C43 C42 C41 121.4(7) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
S1 C10 S4 115.8(4) . . ?
N2 C10 S1 128.3(4) . . ?
N2 C10 S4 115.9(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
Pt2 S2 C1 S3 150.4(2) . . . . ?
Pt2 S2 C1 N1 -29.9(6) . . . . ?
Pt2 N4 C37 C38 171.8(5) . . . . ?
Pt2 N4 C45 C44 -172.4(4) . . . . ?
Pt2 N4 C45 C46 7.6(6) . . . . ?
Pt2 N2 C12 C13 -47.4(6) . . . . ?
Pt2 N2 C12 C11 -170.7(4) . . . . ?
Pt2 N2 C10 S1 8.9(8) . . . . ?
Pt2 N2 C10 S4 -170.5(3) . . . . ?
Pt2 C47 C48 C53 6.9(12) . . . . ?
Pt2 C47 C48 C49 -172.4(5) . . . . ?
Pt2 C47 C46 S6 174.1(3) . . . . ?
Pt2 C47 C46 C45 -4.1(7) . . . . ?
Pt1 S1 C10 S4 145.8(3) . . . . ?
Pt1 S1 C10 N2 -33.6(6) . . . . ?
Pt1 N1 C1 S3 -176.4(3) . . . . ?
Pt1 N1 C1 S2 3.9(8) . . . . ?
Pt1 N1 C3 C2 -164.0(4) . . . . ?
Pt1 N1 C3 C4 -40.3(6) . . . . ?
Pt1 N3 C19 C20 175.6(5) . . . . ?
Pt1 C29 C28 S5 177.8(3) . . . . ?
Pt1 C29 C28 C27 -3.5(7) . . . . ?
Pt1 C29 C30 C35 5.0(10) . . . . ?
Pt1 C29 C30 C31 -176.3(4) . . . . ?
S6 C46 C45 N4 179.7(4) . . . . ?
S6 C46 C45 C44 -0.3(9) . . . . ?
S3 C2 C3 N1 -33.0(6) . . . . ?
S3 C2 C3 C4 -156.8(4) . . . . ?
S5 C31 C30 C29 -1.1(6) . . . . ?
S5 C31 C30 C35 177.7(4) . . . . ?
S5 C31 C32 C33 -177.8(5) . . . . ?
N1 C3 C4 C5 -60.4(8) . . . . ?
N1 C3 C4 C9 122.5(6) . . . . ?
N4 C37 C38 C39 -0.1(9) . . . . ?
N4 C37 C38 C54 -179.2(6) . . . . ?
N2 C12 C13 C18 -62.8(8) . . . . ?
N2 C12 C13 C14 120.0(7) . . . . ?
N2 C12 C11 S4 -29.4(6) . . . . ?
C26 C27 N3 Pt1 -174.0(4) . . . . ?
C26 C27 N3 C19 2.0(9) . . . . ?
C26 C27 C28 S5 -3.2(9) . . . . ?
C26 C27 C28 C29 178.3(6) . . . . ?
C26 C25 C24 C23 -2.5(11) . . . . ?
C26 C21 C22 C23 -0.4(9) . . . . ?
C26 C21 C20 C19 -0.3(9) . . . . ?
C26 C21 C20 C36 -175.0(6) . . . . ?
C27 C26 C25 C24 179.5(6) . . . . ?
C27 C26 C21 C22 -178.2(5) . . . . ?
C27 C26 C21 C20 2.0(8) . . . . ?
C27 N3 C19 C20 -0.1(9) . . . . ?
N3 C27 C28 S5 176.9(4) . . . . ?
N3 C27 C28 C29 -1.7(8) . . . . ?
N3 C19 C20 C21 -0.7(9) . . . . ?
N3 C19 C20 C36 174.2(6) . . . . ?
C47 C48 C53 C52 -178.0(8) . . . . ?
C47 C48 C49 S6 -2.3(7) . . . . ?
C47 C48 C49 C50 177.5(7) . . . . ?
C47 C46 C45 N4 -2.4(8) . . . . ?
C47 C46 C45 C44 177.6(6) . . . . ?
C25 C26 C27 N3 179.7(6) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C25 C26 C21 C22 -0.6(9) . . . . ?
C25 C26 C21 C20 179.6(5) . . . . ?
C25 C24 C23 C22 1.4(11) . . . . ?
C48 C47 C46 S6 -2.4(7) . . . . ?
C48 C47 C46 C45 179.4(5) . . . . ?
C48 C53 C52 C51 0.0(14) . . . . ?
C2 S3 C1 S2 169.6(4) . . . . ?
C2 S3 C1 N1 -10.1(5) . . . . ?
C2 C3 C4 C5 61.0(8) . . . . ?
C2 C3 C4 C9 -116.1(7) . . . . ?
C44 C43 C42 C41 -1.6(12) . . . . ?
C44 C39 C40 C41 -0.4(10) . . . . ?
C44 C39 C38 C37 0.4(9) . . . . ?
C44 C39 C38 C54 179.5(6) . . . . ?
C28 S5 C31 C30 0.9(5) . . . . ?
C28 S5 C31 C32 -179.5(6) . . . . ?
C28 C27 N3 Pt1 5.9(6) . . . . ?
C28 C27 N3 C19 -178.1(5) . . . . ?
C28 C29 C30 C35 -178.0(6) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C46 S6 C49 C48 0.8(5) . . . . ?
C46 S6 C49 C50 -179.0(7) . . . . ?
C46 C47 C48 C53 -177.7(7) . . . . ?
C46 C47 C48 C49 3.0(8) . . . . ?
C1 S3 C2 C3 24.3(4) . . . . ?
C1 N1 C3 C2 28.1(7) . . . . ?
C1 N1 C3 C4 151.8(5) . . . . ?
C21 C26 C27 N3 -2.9(8) . . . . ?
C21 C26 C27 C28 177.1(6) . . . . ?
C21 C26 C25 C24 2.1(10) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C21 C20 C19 179.9(6) . . . . ?
C22 C21 C20 C36 5.2(9) . . . . ?
C53 C48 C49 S6 178.3(5) . . . . ?
C53 C48 C49 C50 -1.9(10) . . . . ?
C35 C34 C33 C32 0.2(10) . . . . ?
C37 N4 C45 C44 0.0(9) . . . . ?
C37 N4 C45 C46 -179.9(5) . . . . ?
C50 C51 C52 C53 -0.8(14) . . . . ?
C43 C44 C45 N4 178.8(6) . . . . ?
C43 C44 C45 C46 -1.2(10) . . . . ?
C43 C44 C39 C40 -0.6(9) . . . . ?
C43 C44 C39 C38 -179.1(6) . . . . ?
C45 N4 C37 C38 -0.1(9) . . . . ?
C45 C44 C43 C42 -177.0(7) . . . . ?
C45 C44 C39 C40 178.1(6) . . . . ?
C45 C44 C39 C38 -0.4(9) . . . . ?
C51 C50 C49 S6 -179.0(6) . . . . ?
C51 C50 C49 C48 1.2(12) . . . . ?
C31 S5 C28 C27 -179.2(5) . . . . ?
C31 S5 C28 C29 -0.5(5) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
C30 C29 C28 S5 0.0(6) . . . . ?
C30 C29 C28 C27 178.8(5) . . . . ?
C30 C35 C34 C33 -0.4(10) . . . . ?
C30 C31 C32 C33 1.7(9) . . . . ?
C5 C4 C9 C8 -0.6(10) . . . . ?
C5 C6 C7 C8 -0.1(11) . . . . ?
C3 N1 C1 S3 -9.0(6) . . . . ?
C3 N1 C1 S2 171.3(4) . . . . ?
C3 C4 C9 C8 176.5(6) . . . . ?
C39 C44 C43 C42 1.6(10) . . . . ?
C39 C44 C45 N4 0.2(9) . . . . ?
C39 C44 C45 C46 -179.8(6) . . . . ?
C39 C40 C41 C42 0.4(12) . . . . ?
C4 C5 C6 C7 -0.4(11) . . . . ?
C34 C35 C30 C29 179.8(6) . . . . ?
C34 C35 C30 C31 1.1(9) . . . . ?
C9 C8 C7 C6 0.3(11) . . . . ?
C12 N2 C10 S1 173.3(4) . . . . ?
C12 N2 C10 S4 -6.1(6) . . . . ?
C12 C13 C18 C17 -178.4(8) . . . . ?
C12 C13 C14 C15 176.6(7) . . . . ?
C13 C12 C11 S4 -153.0(5) . . . . ?
C13 C18 C17 C16 1.3(15) . . . . ?
C13 C14 C15 C16 2.6(14) . . . . ?
C6 C5 C4 C3 -176.3(6) . . . . ?
C6 C5 C4 C9 0.8(10) . . . . ?
C40 C39 C38 C37 -178.1(6) . . . . ?
C40 C39 C38 C54 1.0(10) . . . . ?
C40 C41 C42 C43 0.6(13) . . . . ?
C7 C8 C9 C4 0.1(11) . . . . ?
C38 C39 C40 C41 178.1(7) . . . . ?
C32 C31 C30 C29 179.3(5) . . . . ?
C32 C31 C30 C35 -1.9(9) . . . . ?
C18 C13 C14 C15 -0.7(12) . . . . ?
C17 C16 C15 C14 -2.5(17) . . . . ?
C14 C13 C18 C17 -1.2(12) . . . . ?
C15 C16 C17 C18 0.5(17) . . . . ?
C11 S4 C10 S1 169.6(4) . . . . ?
C11 S4 C10 N2 -10.9(5) . . . . ?
C11 C12 C13 C18 57.9(9) . . . . ?
C11 C12 C13 C14 -119.4(7) . . . . ?
C20 C21 C22 C23 179.4(6) . . . . ?
C49 S6 C46 C47 1.0(5) . . . . ?
C49 S6 C46 C45 179.0(6) . . . . ?
C49 C48 C53 C52 1.3(11) . . . . ?
C49 C50 C51 C52 0.3(13) . . . . ?
C10 S4 C11 C12 22.8(5) . . . . ?
C10 N2 C12 C13 147.2(5) . . . . ?
C10 N2 C12 C11 23.9(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 204 electrons were 
found in a volume of 1156Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH], 1[CH2Cl2] per Unit Cell 
which account for 240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.132 0.250 1.000 577.7 101.7 '2 CH3OH,2 CH2Cl2'
2 -0.474 0.750 0.500 577.7 115.1 '2 CH3OH,2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.933(6)
2 0.067(6)

####################################################################### 
# 
# 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_ptfr
_database_code_depnum_ccdc_archive 'CCDC 2526096'
loop_
_audit_author_name
_audit_author_address
'LI Wentao'
;GUI ZHOU University
China
;
_audit_update_record             
;
2026-01-27 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 F2 N4 Pt2 S4'
_chemical_formula_sum            'C48 H34 F2 N4 Pt2 S4'
_chemical_formula_weight         1223.21
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3739(10)
_cell_length_b                   15.5577(12)
_cell_length_c                   12.1253(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.352(3)
_cell_angle_gamma                90
_cell_volume                     2122.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.390
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    6.829
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20000
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.805
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                6312
_reflns_number_total             6814
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.074(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.069
_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)+(0.0715P)²+0.7094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.926(17)
 0.074(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C14-C13
 1.45 with sigma of 0.02
 H25-H33
 2 with sigma of 0.01
 H48-H40
 2 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C44) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C9(H9), C8(H8), C16(H16), C15(H15), C14(H14),
 C18(H18), C17(H17), C19(H19), C20(H20), C23(H23), C22(H22), C25(H25), C24(H24),
  C30(H30), C33(H33), C32(H32), C34(H34), C35(H35), C38(H38), C37(H37),
 C40(H40), C39(H39), C45(H45), C48(H48), C47(H47)
5.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C9,C8), C16(C15,C14,C13,C18,C17), C23(C22,C21,C26,C25,C24),
 C31(C30,C29,C28,C33,C32), C38(C37,C36,C41,C40,C39), C46(C45,C44,C43,C48,C47)
;
_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 0.34734(5) 0.36818(4) 0.78429(5) 0.03504(18) Uani 1 1 d . . . . .
Pt2 Pt 0.33849(5) 0.54890(4) 0.71792(4) 0.03089(17) Uani 1 1 d . . . . .
S3 S 0.0321(5) 0.4939(5) 0.9388(5) 0.0745(17) Uani 1 1 d . . . . .
S1 S 0.1455(3) 0.5520(4) 0.7504(4) 0.0425(9) Uani 1 1 d . . . . .
S4 S 0.4642(5) 0.5458(5) 1.1046(4) 0.0636(13) Uani 1 1 d . . . . .
S2 S 0.4764(4) 0.4084(3) 0.9395(4) 0.0468(10) Uani 1 1 d . . . . .
F1 F 0.7902(12) 0.2965(13) 0.7040(16) 0.107(6) Uani 1 1 d . . . . .
F2 F 0.0660(10) 0.4810(10) 0.3257(11) 0.070(4) Uani 1 1 d . . . . .
N1 N 0.2053(12) 0.4073(10) 0.8734(10) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.3870(12) 0.5678(9) 0.8905(11) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.2428(12) 0.3249(9) 0.6432(14) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.5065(10) 0.5503(10) 0.6748(11) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.1398(14) 0.4754(12) 0.8515(13) 0.039(4) Uani 1 1 d . U . . .
C2 C 0.078(2) 0.4007(15) 1.0178(19) 0.076(7) Uani 1 1 d . . . . .
H2A H 0.108305 0.416887 1.095652 0.092 Uiso 1 1 calc R U . . .
H2B H 0.009547 0.361350 1.018538 0.092 Uiso 1 1 calc R U . . .
C3 C 0.1747(17) 0.3564(14) 0.9652(16) 0.050(4) Uani 1 1 d . . . . .
H3 H 0.246809 0.355681 1.023204 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1027(17) 0.0942(8) 0.8637(13) 0.082(8) Uani 1 1 d G . . . .
H7 H 0.086871 0.036530 0.840334 0.099 Uiso 1 1 calc R U . . .
C6 C 0.0167(12) 0.1572(11) 0.8366(13) 0.076(7) Uani 1 1 d G . . . .
H6 H -0.057781 0.142679 0.794734 0.091 Uiso 1 1 calc R U . . .
C5 C 0.0398(10) 0.2416(9) 0.8708(12) 0.079(7) Uani 1 1 d G . . . .
H5 H -0.018905 0.284703 0.852321 0.095 Uiso 1 1 calc R U . . .
C4 C 0.1488(11) 0.2629(7) 0.9321(10) 0.048(5) Uani 1 1 d G . . . .
C9 C 0.2348(10) 0.1999(9) 0.9592(10) 0.060(5) Uani 1 1 d G . . . .
H9 H 0.309274 0.214430 1.001112 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2117(14) 0.1155(8) 0.9250(13) 0.081(8) Uani 1 1 d G . . . .
H8 H 0.270401 0.072406 0.943525 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4365(14) 0.5128(11) 0.9647(12) 0.034(3) Uani 1 1 d . . . . .
C11 C 0.427(2) 0.6529(15) 1.0630(17) 0.061(5) Uani 1 1 d . . . . .
H11A H 0.386114 0.682267 1.118998 0.073 Uiso 1 1 calc R U . . .
H11B H 0.499414 0.685950 1.053455 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3448(16) 0.6444(12) 0.9518(14) 0.044(4) Uani 1 1 d . . . . .
H12 H 0.263546 0.630570 0.969071 0.053 Uiso 1 1 calc R U . . .
C16 C 0.305(2) 0.8797(9) 0.7676(18) 0.112(11) Uani 1 1 d G . . . .
H16 H 0.295121 0.932170 0.727365 0.134 Uiso 1 1 calc R U . . .
C15 C 0.4057(18) 0.8295(10) 0.7624(14) 0.096(9) Uani 1 1 d G . . . .
H15 H 0.463831 0.847797 0.718620 0.115 Uiso 1 1 calc R U . . .
C14 C 0.4208(12) 0.7527(9) 0.8213(13) 0.074(7) Uani 1 1 d DG . . . .
H14 H 0.489255 0.718476 0.817760 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3356(11) 0.7260(7) 0.8854(12) 0.045(4) Uani 1 1 d DG . . . .
C18 C 0.2354(12) 0.7761(10) 0.8906(18) 0.101(11) Uani 1 1 d G . . . .
H18 H 0.177258 0.757899 0.934391 0.122 Uiso 1 1 calc R U . . .
C17 C 0.2203(15) 0.8530(10) 0.832(2) 0.138(16) Uani 1 1 d G . . . .
H17 H 0.151832 0.887221 0.835252 0.165 Uiso 1 1 calc R U . . .
C19 C 0.1239(16) 0.3233(13) 0.6335(15) 0.045(4) Uani 1 1 d . . . . .
H19 H 0.087306 0.340443 0.695626 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0545(19) 0.2987(17) 0.5404(18) 0.065(6) Uani 1 1 d . . . . .
H20 H -0.029253 0.295605 0.538130 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0880(13) 0.2429(11) 0.2483(9) 0.078(6) Uani 1 1 d G U . . .
H23 H 0.039748 0.226984 0.180771 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0372(10) 0.2537(11) 0.3450(12) 0.076(7) Uani 1 1 d G . . . .
H22 H -0.045768 0.245190 0.343471 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1077(12) 0.2770(11) 0.4438(9) 0.063(6) Uani 1 1 d G . . . .
C26 C 0.2290(11) 0.2895(10) 0.4460(8) 0.059(5) Uani 1 1 d G . . . .
C25 C 0.2798(10) 0.2787(10) 0.3494(10) 0.072(7) Uani 1 1 d G . . . .
H25 H 0.362740 0.287205 0.350884 0.086 Uiso 1 1 calc DR U . . .
C24 C 0.2093(13) 0.2554(11) 0.2505(8) 0.077(6) Uani 1 1 d G U . . .
H24 H 0.244005 0.247992 0.184478 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3032(15) 0.3049(11) 0.5585(15) 0.042(4) Uani 1 1 d . . . . .
C31 C 0.6758(7) 0.2986(10) 0.6713(12) 0.063(6) Uani 1 1 d G . . . .
C30 C 0.5942(9) 0.3332(9) 0.7338(9) 0.062(5) Uani 1 1 d G . . . .
H30 H 0.620780 0.357762 0.804806 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4736(8) 0.3319(8) 0.6926(8) 0.036(4) Uani 1 1 d G U . . .
C28 C 0.4347(8) 0.2959(8) 0.5887(9) 0.048(4) Uani 1 1 d G . . . .
C33 C 0.5163(11) 0.2613(9) 0.5261(9) 0.068(6) Uani 1 1 d G . . . .
H33 H 0.489719 0.236789 0.455158 0.082 Uiso 1 1 calc DR U . . .
C32 C 0.6369(9) 0.2627(10) 0.5674(11) 0.079(8) Uani 1 1 d G . . . .
H32 H 0.692693 0.239067 0.524636 0.095 Uiso 1 1 calc R U . . .
C34 C 0.6068(14) 0.5461(13) 0.7498(15) 0.045(4) Uani 1 1 d . . . . .
H34 H 0.600671 0.545632 0.827160 0.054 Uiso 1 1 calc R U . . .
C35 C 0.7151(13) 0.5426(16) 0.7173(14) 0.050(4) Uani 1 1 d . . . . .
H35 H 0.783742 0.538993 0.772064 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8507(8) 0.5717(10) 0.4588(11) 0.072(7) Uani 1 1 d G . . . .
H38 H 0.926952 0.574461 0.435750 0.087 Uiso 1 1 calc R U . . .
C37 C 0.8401(7) 0.5484(10) 0.5676(10) 0.060(5) Uani 1 1 d G . . . .
H37 H 0.909118 0.535308 0.618915 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7286(9) 0.5444(9) 0.6014(8) 0.054(4) Uani 1 1 d G . . . .
C41 C 0.6276(7) 0.5635(8) 0.5263(9) 0.037(4) Uani 1 1 d G . . . .
C40 C 0.6382(8) 0.5868(7) 0.4175(8) 0.052(5) Uani 1 1 d G . . . .
H40 H 0.569211 0.599917 0.366241 0.063 Uiso 1 1 calc DR U . . .
C39 C 0.7498(10) 0.5909(10) 0.3838(8) 0.070(7) Uani 1 1 d G . . . .
H39 H 0.756996 0.606766 0.309411 0.084 Uiso 1 1 calc R U . . .
C42 C 0.5116(11) 0.5501(12) 0.5650(12) 0.032(3) Uani 1 1 d . . . . .
C46 C 0.1710(7) 0.4977(8) 0.3827(8) 0.047(4) Uani 1 1 d G . . . .
C45 C 0.1865(7) 0.5178(8) 0.4956(8) 0.040(4) Uani 1 1 d G . . . .
H45 H 0.119854 0.519618 0.534571 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2995(8) 0.5352(7) 0.5515(6) 0.035(3) Uani 1 1 d G U . . .
C43 C 0.3970(6) 0.5325(7) 0.4945(7) 0.034(3) Uani 1 1 d G . . . .
C48 C 0.3815(8) 0.5125(7) 0.3816(7) 0.045(4) Uani 1 1 d G . . . .
H48 H 0.448183 0.510668 0.342687 0.055 Uiso 1 1 calc DR U . . .
C47 C 0.2685(9) 0.4951(8) 0.3257(6) 0.049(4) Uani 1 1 d G . . . .
H47 H 0.257916 0.481375 0.248580 0.059 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 Pt2 2.9222(9) . ?
Pt1 S2 2.299(5) . ?
Pt1 N1 2.158(14) . ?
Pt1 N3 2.050(15) . ?
Pt1 C29 2.021(8) . ?
Pt2 S1 2.286(4) . ?
Pt2 N2 2.105(13) . ?
Pt2 N4 2.053(11) . ?
Pt2 C44 2.013(7) . ?
S3 C1 1.755(17) . ?
S3 C2 1.77(3) . ?
S1 C1 1.718(19) . ?
S4 C10 1.756(16) . ?
S4 C11 1.77(2) . ?
S2 C10 1.726(17) . ?
F1 C31 1.304(16) . ?
F2 C46 1.316(13) . ?
N1 C1 1.30(2) . ?
N1 C3 1.45(2) . ?
N2 C10 1.31(2) . ?
N2 C12 1.52(2) . ?
N3 C19 1.34(2) . ?
N3 C27 1.35(2) . ?
N4 C34 1.35(2) . ?
N4 C42 1.34(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.52(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.53(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C7 C8 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.53(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.50(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.34(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.43(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C27 1.52(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C27 C28 1.493(19) . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.35(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.436(19) . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 C42 1.478(15) . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C42 C43 1.476(15) . ?
C46 C45 1.3900 . ?
C46 C47 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
C43 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 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
S2 Pt1 Pt2 87.46(12) . . ?
N1 Pt1 Pt2 82.4(4) . . ?
N1 Pt1 S2 87.1(4) . . ?
N3 Pt1 Pt2 95.4(4) . . ?
N3 Pt1 S2 175.2(4) . . ?
N3 Pt1 N1 97.2(5) . . ?
C29 Pt1 Pt2 96.7(3) . . ?
C29 Pt1 S2 96.1(3) . . ?
C29 Pt1 N1 176.7(5) . . ?
C29 Pt1 N3 79.7(5) . . ?
S1 Pt2 Pt1 88.19(14) . . ?
N2 Pt2 Pt1 82.3(4) . . ?
N2 Pt2 S1 86.9(4) . . ?
N4 Pt2 Pt1 94.8(4) . . ?
N4 Pt2 S1 174.9(4) . . ?
N4 Pt2 N2 97.6(5) . . ?
C44 Pt2 Pt1 99.7(3) . . ?
C44 Pt2 S1 95.6(3) . . ?
C44 Pt2 N2 176.8(5) . . ?
C44 Pt2 N4 79.8(5) . . ?
C1 S3 C2 90.9(9) . . ?
C1 S1 Pt2 104.2(6) . . ?
C10 S4 C11 89.9(9) . . ?
C10 S2 Pt1 104.4(6) . . ?
C1 N1 Pt1 125.1(11) . . ?
C1 N1 C3 114.1(15) . . ?
C3 N1 Pt1 120.8(12) . . ?
C10 N2 Pt2 128.1(11) . . ?
C10 N2 C12 108.1(13) . . ?
C12 N2 Pt2 122.7(11) . . ?
C19 N3 Pt1 122.3(12) . . ?
C19 N3 C27 123.2(16) . . ?
C27 N3 Pt1 114.3(11) . . ?
C34 N4 Pt2 123.6(11) . . ?
C42 N4 Pt2 115.4(10) . . ?
C42 N4 C34 120.9(13) . . ?
S1 C1 S3 114.8(10) . . ?
N1 C1 S3 116.0(13) . . ?
N1 C1 S1 129.2(13) . . ?
S3 C2 H2A 110.0 . . ?
S3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 S3 108.6(14) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N1 C3 C2 110.2(18) . . ?
N1 C3 H3 106.4 . . ?
N1 C3 C4 112.2(14) . . ?
C2 C3 H3 106.4 . . ?
C2 C3 C4 114.8(16) . . ?
C4 C3 H3 106.4 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 119.4(11) . . ?
C9 C4 C3 120.6(11) . . ?
C9 C4 C5 120.0 . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
S2 C10 S4 115.5(10) . . ?
N2 C10 S4 118.2(13) . . ?
N2 C10 S2 126.2(12) . . ?
S4 C11 H11A 110.8 . . ?
S4 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 S4 105.0(14) . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
N2 C12 C11 107.6(16) . . ?
N2 C12 H12 107.5 . . ?
C11 C12 H12 107.5 . . ?
C13 C12 N2 113.8(13) . . ?
C13 C12 C11 112.7(15) . . ?
C13 C12 H12 107.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 123.6(11) . . ?
C18 C13 C12 116.4(11) . . ?
C18 C13 C14 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3 C19 H19 118.5 . . ?
C20 C19 N3 122.9(18) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(18) . . ?
C21 C20 H20 120.3 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 C20 120.4(12) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C20 119.1(12) . . ?
C21 C26 C25 120.0 . . ?
C21 C26 C27 117.5(10) . . ?
C25 C26 C27 122.2(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
N3 C27 C26 116.2(14) . . ?
N3 C27 C28 115.9(14) . . ?
C28 C27 C26 127.8(13) . . ?
F1 C31 C30 124.0(12) . . ?
F1 C31 C32 116.0(12) . . ?
C30 C31 C32 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 Pt1 122.7(6) . . ?
C28 C29 Pt1 116.9(6) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 111.1(9) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C27 128.8(9) . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
N4 C34 H34 119.3 . . ?
C35 C34 N4 121.5(16) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(13) . . ?
C36 C35 H35 119.4 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 121.4(9) . . ?
C41 C36 C35 116.7(9) . . ?
C41 C36 C37 120.0 . . ?
C36 C41 C42 116.9(9) . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C42 122.8(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
N4 C42 C41 118.9(12) . . ?
N4 C42 C43 114.4(11) . . ?
C43 C42 C41 126.6(11) . . ?
F2 C46 C45 122.5(9) . . ?
F2 C46 C47 117.5(9) . . ?
C45 C46 C47 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 Pt2 124.2(5) . . ?
C43 C44 Pt2 115.2(5) . . ?
C43 C44 C45 120.0 . . ?
C44 C43 C42 114.1(8) . . ?
C48 C43 C42 125.9(8) . . ?
C48 C43 C44 120.0 . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?

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
Pt1 S2 C10 S4 151.3(7) . . . . ?
Pt1 S2 C10 N2 -27.6(15) . . . . ?
Pt1 N1 C1 S3 -178.6(8) . . . . ?
Pt1 N1 C1 S1 0(2) . . . . ?
Pt1 N1 C3 C2 176.4(14) . . . . ?
Pt1 N1 C3 C4 -54.3(18) . . . . ?
Pt1 N3 C19 C20 177.1(18) . . . . ?
Pt1 N3 C27 C26 -168.4(11) . . . . ?
Pt1 N3 C27 C28 14.8(18) . . . . ?
Pt1 C29 C28 C27 9.3(11) . . . . ?
Pt1 C29 C28 C33 -173.3(9) . . . . ?
Pt2 S1 C1 S3 151.8(7) . . . . ?
Pt2 S1 C1 N1 -26.5(16) . . . . ?
Pt2 N2 C10 S4 -178.5(7) . . . . ?
Pt2 N2 C10 S2 0(2) . . . . ?
Pt2 N2 C12 C11 -161.8(12) . . . . ?
Pt2 N2 C12 C13 -36.2(18) . . . . ?
Pt2 N4 C34 C35 176.4(16) . . . . ?
Pt2 N4 C42 C41 171.4(11) . . . . ?
Pt2 N4 C42 C43 -11(2) . . . . ?
Pt2 C44 C43 C42 -6.6(11) . . . . ?
Pt2 C44 C43 C48 171.9(8) . . . . ?
S3 C2 C3 N1 4(2) . . . . ?
S3 C2 C3 C4 -123.4(16) . . . . ?
S4 C11 C12 N2 -34.9(17) . . . . ?
S4 C11 C12 C13 -161.2(12) . . . . ?
F1 C31 C30 C29 -179.3(18) . . . . ?
F1 C31 C32 C33 179.4(16) . . . . ?
F2 C46 C45 C44 -179.8(14) . . . . ?
F2 C46 C47 C48 179.8(13) . . . . ?
N1 C3 C4 C5 -77.8(16) . . . . ?
N1 C3 C4 C9 99.8(16) . . . . ?
N2 C12 C13 C14 -42.9(19) . . . . ?
N2 C12 C13 C18 137.3(13) . . . . ?
N3 C19 C20 C21 -3(3) . . . . ?
N3 C27 C28 C29 -15.7(17) . . . . ?
N3 C27 C28 C33 167.2(11) . . . . ?
N4 C34 C35 C36 1(3) . . . . ?
N4 C42 C43 C44 11.5(18) . . . . ?
N4 C42 C43 C48 -166.9(12) . . . . ?
C1 S3 C2 C3 -2.9(18) . . . . ?
C1 N1 C3 C2 -4(2) . . . . ?
C1 N1 C3 C4 125.1(16) . . . . ?
C2 S3 C1 S1 -177.9(12) . . . . ?
C2 S3 C1 N1 0.7(16) . . . . ?
C2 C3 C4 C5 49(2) . . . . ?
C2 C3 C4 C9 -133.4(17) . . . . ?
C3 N1 C1 S3 2.0(19) . . . . ?
C3 N1 C1 S1 -179.7(14) . . . . ?
C3 C4 C9 C8 -177.6(12) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C5 C4 C3 177.7(12) . . . . ?
C6 C5 C4 C9 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C10 S4 C11 C12 25.0(14) . . . . ?
C10 N2 C12 C11 29.2(18) . . . . ?
C10 N2 C12 C13 154.8(14) . . . . ?
C11 S4 C10 S2 171.5(11) . . . . ?
C11 S4 C10 N2 -9.5(15) . . . . ?
C11 C12 C13 C14 79.9(18) . . . . ?
C11 C12 C13 C18 -99.9(16) . . . . ?
C12 N2 C10 S4 -10.3(17) . . . . ?
C12 N2 C10 S2 168.5(12) . . . . ?
C12 C13 C18 C17 179.8(14) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C14 C13 C12 -179.8(15) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C19 N3 C27 C26 7(2) . . . . ?
C19 N3 C27 C28 -170.3(15) . . . . ?
C19 C20 C21 C22 -178.1(17) . . . . ?
C19 C20 C21 C26 -6(3) . . . . ?
C20 C21 C26 C25 -172.3(17) . . . . ?
C20 C21 C26 C27 14.4(18) . . . . ?
C23 C22 C21 C20 172.2(18) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C26 C27 -173.2(14) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C26 C27 N3 -14.8(19) . . . . ?
C21 C26 C27 C28 161.5(13) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C27 C28 C29 167.9(14) . . . . ?
C26 C27 C28 C33 -9(2) . . . . ?
C25 C26 C27 N3 172.1(12) . . . . ?
C25 C26 C27 C28 -12(2) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C27 N3 C19 C20 3(3) . . . . ?
C27 C26 C25 C24 172.9(15) . . . . ?
C27 C28 C33 C32 176.9(15) . . . . ?
C31 C30 C29 Pt1 172.9(9) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C29 C28 C27 -177.4(12) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C34 N4 C42 C41 -13(3) . . . . ?
C34 N4 C42 C43 165.0(16) . . . . ?
C34 C35 C36 C37 174.3(17) . . . . ?
C34 C35 C36 C41 10(3) . . . . ?
C35 C36 C41 C40 164.5(16) . . . . ?
C35 C36 C41 C42 -21.0(16) . . . . ?
C38 C37 C36 C35 -163.7(17) . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 C41 C42 174.5(13) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C36 C41 C42 N4 23(2) . . . . ?
C36 C41 C42 C43 -154.3(13) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C42 C43 C44 -171.0(13) . . . . ?
C41 C42 C43 C48 11(2) . . . . ?
C40 C41 C42 N4 -162.6(13) . . . . ?
C40 C41 C42 C43 20(2) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C42 N4 C34 C35 1(3) . . . . ?
C42 C41 C40 C39 -174.2(13) . . . . ?
C42 C43 C48 C47 178.3(13) . . . . ?
C46 C45 C44 Pt2 -171.1(9) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C44 C43 C42 -178.5(12) . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.926(17)
2 0.074(17)

####################################################################### 
# 
# 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_ptcns
_database_code_depnum_ccdc_archive 'CCDC 2526099'
loop_
_audit_author_name
_audit_author_address
'LI Wentao'
;GUI ZHOU University
China
;
_audit_update_record             
;
2026-01-27 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H34 N6 Pt2 S6, 2[CH2Cl2]'
_chemical_formula_sum            'C56 H38 Cl4 N6 Pt2 S6'
_chemical_formula_weight         1519.26
_chemical_absolute_configuration ad
_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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.6435(11)
_cell_length_b                   19.402(2)
_cell_length_c                   22.375(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5489.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.410
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    5.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.8407.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23637
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.852
_reflns_number_gt                9866
_reflns_number_total             11540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.090(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11540
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.012
_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)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.910(9)
 0.090(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32),
  C33(H33), C34(H34), C35(H35), C37(H37), C40(H40), C41(H41), C42(H42),
 C43(H43), C50(H50), C51(H51), C52(H52), C53(H53)
;
_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 0.57407(3) 0.62189(2) 0.41950(2) 0.03005(9) Uani 1 1 d . . . . .
Pt2 Pt 0.57899(3) 0.47358(2) 0.44804(2) 0.03116(9) Uani 1 1 d . . . . .
S1 S 0.6485(2) 0.45723(14) 0.35461(11) 0.0384(6) Uani 1 1 d . . . . .
S2 S 0.39268(17) 0.61181(14) 0.41644(12) 0.0386(6) Uani 1 1 d . . . . .
S3 S 0.5794(3) 0.50566(14) 0.23644(10) 0.0473(6) Uani 1 1 d . . . . .
S4 S 0.2591(2) 0.51449(18) 0.34923(14) 0.0550(8) Uani 1 1 d . . . . .
S5 S 0.7127(2) 0.69452(16) 0.59346(12) 0.0452(7) Uani 1 1 d . . . . .
S6 S 0.8200(2) 0.49721(18) 0.59287(13) 0.0528(8) Uani 1 1 d . . . . .
N1 N 0.5702(7) 0.5856(4) 0.3295(3) 0.0345(17) Uani 1 1 d . . . . .
N2 N 0.4252(6) 0.4737(4) 0.4052(3) 0.0353(17) Uani 1 1 d . . . . .
N3 N 0.7383(5) 0.6309(4) 0.4233(4) 0.0311(17) Uani 1 1 d . . . . .
N4 N 0.5217(6) 0.4896(4) 0.5329(3) 0.0350(19) Uani 1 1 d . . . . .
N5 N 1.0209(9) 0.6010(7) 0.2849(5) 0.077(4) Uani 1 1 d . . . . .
N6 N 0.1831(9) 0.5272(8) 0.6254(5) 0.085(4) Uani 1 1 d . . . . .
C1 C 0.5973(7) 0.5232(5) 0.3133(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.5519(9) 0.5959(5) 0.2213(4) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.616020 0.620011 0.206858 0.053 Uiso 1 1 calc R U . . .
H2B H 0.495093 0.600872 0.191190 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5170(8) 0.6241(6) 0.2816(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.439461 0.614777 0.285357 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5316(10) 0.7022(6) 0.2848(5) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.4432(13) 0.7447(7) 0.2919(6) 0.071(4) Uani 1 1 d . . . . .
H5 H 0.374311 0.725574 0.295580 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4588(12) 0.8169(7) 0.2933(6) 0.069(4) Uani 1 1 d . . . . .
H6 H 0.398910 0.846345 0.295995 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5558(13) 0.8451(8) 0.2911(6) 0.072(4) Uani 1 1 d . . . . .
H7 H 0.564497 0.893538 0.294503 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6444(11) 0.8020(8) 0.2836(6) 0.072(4) Uani 1 1 d . . . . .
H8 H 0.712721 0.821788 0.279487 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6328(10) 0.7307(6) 0.2823(5) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.693230 0.701685 0.279620 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3710(7) 0.5271(5) 0.3943(4) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.2777(9) 0.4208(7) 0.3548(6) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.229896 0.400787 0.385277 0.072 Uiso 1 1 calc R U . . .
H11B H 0.263780 0.398161 0.315914 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3918(8) 0.4121(6) 0.3728(5) 0.045(3) Uani 1 1 d . U . . .
H12 H 0.435222 0.408541 0.335624 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4059(12) 0.3463(6) 0.4079(5) 0.063(3) Uani 1 1 d . U . . .
C14 C 0.4677(14) 0.2909(8) 0.3856(7) 0.089(4) Uani 1 1 d . U . . .
H14 H 0.495075 0.294650 0.346200 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4910(18) 0.2304(9) 0.4184(9) 0.121(5) Uani 1 1 d . U . . .
H15 H 0.543038 0.197891 0.406449 0.145 Uiso 1 1 calc R U . . .
C16 C 0.430(2) 0.2232(10) 0.4704(9) 0.126(5) Uani 1 1 d . U . . .
H16 H 0.432761 0.180645 0.491409 0.151 Uiso 1 1 calc R U . . .
C17 C 0.3676(19) 0.2722(11) 0.4917(9) 0.125(5) Uani 1 1 d . U . . .
H17 H 0.330396 0.265141 0.528076 0.150 Uiso 1 1 calc R U . . .
C18 C 0.3567(15) 0.3343(8) 0.4610(7) 0.090(4) Uani 1 1 d . U . . .
H18 H 0.313432 0.369360 0.477652 0.108 Uiso 1 1 calc R U . . .
C19 C 0.7983(7) 0.6150(6) 0.3769(5) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.765765 0.601128 0.340560 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9081(8) 0.6183(6) 0.3802(5) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.9572(7) 0.6338(5) 0.4366(5) 0.040(3) Uani 1 1 d . . . . .
C22 C 1.0679(8) 0.6361(6) 0.4438(5) 0.049(3) Uani 1 1 d . . . . .
H22 H 1.112476 0.625648 0.410842 0.059 Uiso 1 1 calc R U . . .
C23 C 1.1116(8) 0.6532(7) 0.4974(6) 0.056(3) Uani 1 1 d . . . . .
H23 H 1.186298 0.654143 0.502050 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0472(8) 0.6691(7) 0.5447(6) 0.058(3) Uani 1 1 d . . . . .
H24 H 1.079576 0.679867 0.581826 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9399(8) 0.6704(6) 0.5418(5) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.898695 0.683586 0.575368 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8896(7) 0.6509(5) 0.4854(5) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.7784(7) 0.6494(5) 0.4774(4) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.6954(8) 0.6663(5) 0.5200(4) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.5913(7) 0.6580(4) 0.5030(4) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.5216(7) 0.6768(5) 0.5511(5) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.5760(9) 0.6968(5) 0.6034(4) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.5256(10) 0.7169(7) 0.6555(5) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.564657 0.729869 0.689959 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4174(10) 0.7175(6) 0.6554(5) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.381256 0.729232 0.691225 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3587(8) 0.7014(6) 0.6050(5) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.283786 0.704813 0.606097 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4083(8) 0.6807(5) 0.5536(4) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.367451 0.668889 0.519470 0.046 Uiso 1 1 calc R U . . .
C36 C 0.9694(9) 0.6083(6) 0.3297(6) 0.052(3) Uani 1 1 d . . . . .
C37 C 0.4176(9) 0.4968(5) 0.5464(4) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.367049 0.489933 0.515545 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3824(8) 0.5133(6) 0.6021(4) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.4583(8) 0.5282(6) 0.6497(4) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.4233(11) 0.5469(6) 0.7050(5) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.349589 0.549142 0.713001 0.071 Uiso 1 1 calc R U . . .
C41 C 0.4951(11) 0.5626(8) 0.7490(6) 0.069(4) Uani 1 1 d . . . . .
H41 H 0.471146 0.577322 0.787175 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6041(11) 0.5569(7) 0.7375(5) 0.066(4) Uani 1 1 d . . . . .
H42 H 0.653909 0.565254 0.768450 0.079 Uiso 1 1 calc R U . . .
C43 C 0.6383(10) 0.5391(7) 0.6806(5) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.711847 0.538707 0.671995 0.072 Uiso 1 1 calc R U . . .
C44 C 0.5648(8) 0.5213(6) 0.6353(4) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.5942(9) 0.5024(5) 0.5761(4) 0.043(3) Uani 1 1 d . . . . .
C46 C 0.7025(7) 0.4908(6) 0.5532(4) 0.039(2) Uani 1 1 d . . . . .
C47 C 0.7154(7) 0.4738(5) 0.4946(4) 0.034(2) Uani 1 1 d . . . . .
C48 C 0.8262(7) 0.4608(6) 0.4805(5) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.8915(8) 0.4733(6) 0.5311(5) 0.047(3) Uani 1 1 d . . . . .
C50 C 1.0002(9) 0.4658(8) 0.5276(6) 0.063(4) Uani 1 1 d . . . . .
H50 H 1.042618 0.470725 0.562397 0.075 Uiso 1 1 calc R U . . .
C51 C 1.0446(8) 0.4517(8) 0.4753(6) 0.066(4) Uani 1 1 d . . . . .
H51 H 1.119457 0.452894 0.471793 0.079 Uiso 1 1 calc R U . . .
C52 C 0.9858(9) 0.4357(8) 0.4272(6) 0.068(4) Uani 1 1 d . . . . .
H52 H 1.020438 0.419766 0.392177 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8762(9) 0.4416(7) 0.4268(5) 0.057(4) Uani 1 1 d . . . . .
H53 H 0.836467 0.432952 0.391502 0.068 Uiso 1 1 calc R U . . .
C54 C 0.2727(9) 0.5223(7) 0.6123(5) 0.054(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
Pt1 Pt2 2.9481(6) . ?
Pt1 S2 2.303(2) . ?
Pt1 N1 2.134(7) . ?
Pt1 N3 2.086(7) . ?
Pt1 C29 2.008(8) . ?
Pt2 S1 2.290(3) . ?
Pt2 N2 2.168(8) . ?
Pt2 N4 2.055(8) . ?
Pt2 C47 2.015(9) . ?
S1 C1 1.707(10) . ?
S2 C10 1.739(11) . ?
S3 C1 1.768(9) . ?
S3 C2 1.818(11) . ?
S4 C10 1.754(9) . ?
S4 C11 1.838(14) . ?
S5 C28 1.747(10) . ?
S5 C31 1.744(12) . ?
S6 C46 1.735(9) . ?
S6 C49 1.714(11) . ?
N1 C1 1.308(12) . ?
N1 C3 1.470(12) . ?
N2 C10 1.266(12) . ?
N2 C12 1.461(12) . ?
N3 C19 1.322(12) . ?
N3 C27 1.361(12) . ?
N4 C37 1.357(13) . ?
N4 C45 1.354(12) . ?
N5 C36 1.203(15) . ?
N6 C54 1.174(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(14) . ?
C3 H3 1.0000 . ?
C3 C4 1.528(16) . ?
C4 C5 1.398(17) . ?
C4 C9 1.395(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.34(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(18) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.508(16) . ?
C13 C14 1.42(2) . ?
C13 C18 1.361(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.41(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.32(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(13) . ?
C20 C21 1.438(14) . ?
C20 C36 1.384(15) . ?
C21 C22 1.409(14) . ?
C21 C26 1.426(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.462(14) . ?
C26 C27 1.418(13) . ?
C27 C28 1.455(13) . ?
C28 C29 1.379(13) . ?
C29 C30 1.438(12) . ?
C30 C31 1.411(14) . ?
C30 C35 1.437(14) . ?
C31 C32 1.384(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(14) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.363(13) . ?
C38 C39 1.462(14) . ?
C38 C54 1.416(15) . ?
C39 C40 1.363(14) . ?
C39 C44 1.392(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.406(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.418(14) . ?
C44 C45 1.424(13) . ?
C45 C46 1.479(15) . ?
C46 C47 1.362(13) . ?
C47 C48 1.458(12) . ?
C48 C49 1.422(14) . ?
C48 C53 1.409(15) . ?
C49 C50 1.384(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.327(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.345(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(15) . ?
C53 H53 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
S2 Pt1 Pt2 86.82(7) . . ?
N1 Pt1 Pt2 83.3(2) . . ?
N1 Pt1 S2 85.5(2) . . ?
N3 Pt1 Pt2 93.0(2) . . ?
N3 Pt1 S2 179.4(2) . . ?
N3 Pt1 N1 95.1(3) . . ?
C29 Pt1 Pt2 97.9(3) . . ?
C29 Pt1 S2 99.5(3) . . ?
C29 Pt1 N1 174.9(4) . . ?
C29 Pt1 N3 79.9(3) . . ?
S1 Pt2 Pt1 86.88(7) . . ?
N2 Pt2 Pt1 83.3(2) . . ?
N2 Pt2 S1 86.6(2) . . ?
N4 Pt2 Pt1 92.6(2) . . ?
N4 Pt2 S1 178.0(2) . . ?
N4 Pt2 N2 95.3(3) . . ?
C47 Pt2 Pt1 97.4(3) . . ?
C47 Pt2 S1 98.3(3) . . ?
C47 Pt2 N2 175.1(3) . . ?
C47 Pt2 N4 79.8(3) . . ?
C1 S1 Pt2 104.2(3) . . ?
C10 S2 Pt1 104.2(3) . . ?
C1 S3 C2 91.1(5) . . ?
C10 S4 C11 89.8(5) . . ?
C31 S5 C28 90.2(5) . . ?
C49 S6 C46 91.2(5) . . ?
C1 N1 Pt1 124.1(6) . . ?
C1 N1 C3 112.9(7) . . ?
C3 N1 Pt1 122.1(6) . . ?
C10 N2 Pt2 124.9(6) . . ?
C10 N2 C12 114.7(8) . . ?
C12 N2 Pt2 118.5(6) . . ?
C19 N3 Pt1 121.3(6) . . ?
C19 N3 C27 123.1(8) . . ?
C27 N3 Pt1 115.4(6) . . ?
C37 N4 Pt2 124.2(6) . . ?
C45 N4 Pt2 116.7(7) . . ?
C45 N4 C37 118.6(9) . . ?
S1 C1 S3 115.5(6) . . ?
N1 C1 S1 130.1(7) . . ?
N1 C1 S3 114.5(7) . . ?
S3 C2 H2A 111.0 . . ?
S3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 S3 103.7(7) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
N1 C3 C2 109.3(8) . . ?
N1 C3 H3 107.1 . . ?
N1 C3 C4 114.5(8) . . ?
C2 C3 H3 107.1 . . ?
C2 C3 C4 111.3(8) . . ?
C4 C3 H3 107.1 . . ?
C5 C4 C3 119.6(11) . . ?
C9 C4 C3 120.1(10) . . ?
C9 C4 C5 120.3(12) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(14) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(13) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(14) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(14) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 120.4 . . ?
C8 C9 C4 119.3(12) . . ?
C8 C9 H9 120.4 . . ?
S2 C10 S4 115.0(6) . . ?
N2 C10 S2 129.3(7) . . ?
N2 C10 S4 115.7(7) . . ?
S4 C11 H11A 110.8 . . ?
S4 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 S4 104.5(8) . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
N2 C12 C11 108.5(9) . . ?
N2 C12 H12 108.1 . . ?
N2 C12 C13 113.6(8) . . ?
C11 C12 H12 108.1 . . ?
C11 C12 C13 110.3(10) . . ?
C13 C12 H12 108.1 . . ?
C14 C13 C12 121.5(11) . . ?
C18 C13 C12 123.1(14) . . ?
C18 C13 C14 115.3(14) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 C13 124.1(16) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 H15 123.3 . . ?
C16 C15 C14 113.4(19) . . ?
C16 C15 H15 123.3 . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.6(19) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 122.3(17) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N3 C19 H19 119.3 . . ?
N3 C19 C20 121.3(9) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 119.1(9) . . ?
C36 C20 C19 120.6(10) . . ?
C36 C20 C21 120.2(9) . . ?
C22 C21 C20 122.4(10) . . ?
C22 C21 C26 120.0(10) . . ?
C26 C21 C20 117.5(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(10) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(10) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 117.9 . . ?
C25 C24 C23 124.1(11) . . ?
C25 C24 H24 117.9 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(10) . . ?
C26 C25 H25 121.0 . . ?
C21 C26 C25 117.4(9) . . ?
C27 C26 C21 119.5(9) . . ?
C27 C26 C25 123.0(9) . . ?
N3 C27 C26 119.1(9) . . ?
N3 C27 C28 111.9(8) . . ?
C26 C27 C28 128.9(9) . . ?
C27 C28 S5 126.6(8) . . ?
C29 C28 S5 114.5(7) . . ?
C29 C28 C27 118.8(9) . . ?
C28 C29 Pt1 113.6(7) . . ?
C28 C29 C30 110.4(8) . . ?
C30 C29 Pt1 135.9(7) . . ?
C31 C30 C29 113.1(8) . . ?
C31 C30 C35 116.0(9) . . ?
C35 C30 C29 130.9(10) . . ?
C30 C31 S5 111.7(7) . . ?
C32 C31 S5 124.8(9) . . ?
C32 C31 C30 123.4(10) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.5(11) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.3(10) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(10) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(10) . . ?
C34 C35 H35 119.9 . . ?
N5 C36 C20 178.1(15) . . ?
N4 C37 H37 118.5 . . ?
N4 C37 C38 123.0(10) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C39 119.9(9) . . ?
C37 C38 C54 119.8(10) . . ?
C54 C38 C39 120.0(9) . . ?
C40 C39 C38 120.0(10) . . ?
C40 C39 C44 123.3(10) . . ?
C44 C39 C38 116.6(9) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(12) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(11) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(11) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(11) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 116.4(10) . . ?
C39 C44 C45 119.5(9) . . ?
C43 C44 C45 123.9(10) . . ?
N4 C45 C44 122.3(10) . . ?
N4 C45 C46 110.6(8) . . ?
C44 C45 C46 127.0(9) . . ?
C45 C46 S6 127.3(8) . . ?
C47 C46 S6 114.0(7) . . ?
C47 C46 C45 118.7(8) . . ?
C46 C47 Pt2 113.3(7) . . ?
C46 C47 C48 111.5(8) . . ?
C48 C47 Pt2 135.2(7) . . ?
C49 C48 C47 110.8(9) . . ?
C53 C48 C47 131.4(10) . . ?
C53 C48 C49 117.7(9) . . ?
C48 C49 S6 112.5(7) . . ?
C50 C49 S6 126.7(9) . . ?
C50 C49 C48 120.8(11) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.5(11) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(11) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 118.7 . . ?
C51 C52 C53 122.6(14) . . ?
C53 C52 H52 118.7 . . ?
C48 C53 H53 121.2 . . ?
C52 C53 C48 117.5(12) . . ?
C52 C53 H53 121.2 . . ?
N6 C54 C38 174.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S2 C10 S4 -146.0(4) . . . . ?
Pt1 S2 C10 N2 32.7(10) . . . . ?
Pt1 N1 C1 S1 -4.2(13) . . . . ?
Pt1 N1 C1 S3 176.7(4) . . . . ?
Pt1 N1 C3 C2 165.2(7) . . . . ?
Pt1 N1 C3 C4 39.5(11) . . . . ?
Pt1 N3 C19 C20 -177.3(8) . . . . ?
Pt1 N3 C27 C26 174.6(7) . . . . ?
Pt1 N3 C27 C28 -6.3(11) . . . . ?
Pt1 C29 C30 C31 177.0(7) . . . . ?
Pt1 C29 C30 C35 -5.4(17) . . . . ?
Pt2 S1 C1 S3 -150.3(4) . . . . ?
Pt2 S1 C1 N1 30.6(10) . . . . ?
Pt2 N2 C10 S2 -8.1(13) . . . . ?
Pt2 N2 C10 S4 170.6(4) . . . . ?
Pt2 N2 C12 C11 172.1(7) . . . . ?
Pt2 N2 C12 C13 49.0(11) . . . . ?
Pt2 N4 C37 C38 -174.1(8) . . . . ?
Pt2 N4 C45 C44 173.4(8) . . . . ?
Pt2 N4 C45 C46 -9.0(11) . . . . ?
Pt2 C47 C48 C49 175.7(9) . . . . ?
Pt2 C47 C48 C53 -1(2) . . . . ?
S3 C2 C3 N1 30.2(10) . . . . ?
S3 C2 C3 C4 157.7(8) . . . . ?
S4 C11 C12 N2 26.8(11) . . . . ?
S4 C11 C12 C13 151.8(8) . . . . ?
S5 C28 C29 Pt1 -177.6(5) . . . . ?
S5 C28 C29 C30 1.4(11) . . . . ?
S5 C31 C32 C33 178.4(9) . . . . ?
S6 C46 C47 Pt2 -175.7(5) . . . . ?
S6 C46 C47 C48 3.6(12) . . . . ?
S6 C49 C50 C51 -175.2(11) . . . . ?
N1 C3 C4 C5 -118.6(11) . . . . ?
N1 C3 C4 C9 59.8(14) . . . . ?
N2 C12 C13 C14 -123.1(13) . . . . ?
N2 C12 C13 C18 60.5(17) . . . . ?
N3 C19 C20 C21 5.2(17) . . . . ?
N3 C19 C20 C36 -173.5(10) . . . . ?
N3 C27 C28 S5 -178.3(7) . . . . ?
N3 C27 C28 C29 4.0(13) . . . . ?
N4 C37 C38 C39 3.6(16) . . . . ?
N4 C37 C38 C54 177.7(10) . . . . ?
N4 C45 C46 S6 -177.2(8) . . . . ?
N4 C45 C46 C47 3.5(14) . . . . ?
C1 S3 C2 C3 -22.2(8) . . . . ?
C1 N1 C3 C2 -25.8(12) . . . . ?
C1 N1 C3 C4 -151.5(9) . . . . ?
C2 S3 C1 S1 -169.8(6) . . . . ?
C2 S3 C1 N1 9.5(8) . . . . ?
C2 C3 C4 C5 116.8(12) . . . . ?
C2 C3 C4 C9 -64.8(13) . . . . ?
C3 N1 C1 S1 -173.0(8) . . . . ?
C3 N1 C1 S3 7.9(11) . . . . ?
C3 C4 C5 C6 -178.5(11) . . . . ?
C3 C4 C9 C8 178.2(11) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C5 C4 C9 C8 -3.3(19) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C7 C8 C9 C4 4(2) . . . . ?
C9 C4 C5 C6 3.0(19) . . . . ?
C10 S4 C11 C12 -20.1(8) . . . . ?
C10 N2 C12 C11 -22.8(12) . . . . ?
C10 N2 C12 C13 -145.9(10) . . . . ?
C11 S4 C10 S2 -172.2(6) . . . . ?
C11 S4 C10 N2 8.9(8) . . . . ?
C11 C12 C13 C14 114.8(14) . . . . ?
C11 C12 C13 C18 -61.6(17) . . . . ?
C12 N2 C10 S2 -172.1(7) . . . . ?
C12 N2 C10 S4 6.6(11) . . . . ?
C12 C13 C14 C15 174.5(15) . . . . ?
C12 C13 C18 C17 177.6(16) . . . . ?
C13 C14 C15 C16 13(3) . . . . ?
C14 C13 C18 C17 1(2) . . . . ?
C14 C15 C16 C17 -10(3) . . . . ?
C15 C16 C17 C18 3(4) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C18 C13 C14 C15 -9(2) . . . . ?
C19 N3 C27 C26 -1.0(15) . . . . ?
C19 N3 C27 C28 178.1(9) . . . . ?
C19 C20 C21 C22 178.2(10) . . . . ?
C19 C20 C21 C26 -5.3(16) . . . . ?
C20 C21 C22 C23 177.8(11) . . . . ?
C20 C21 C26 C25 -176.6(10) . . . . ?
C20 C21 C26 C27 2.5(15) . . . . ?
C21 C22 C23 C24 -0.8(19) . . . . ?
C21 C26 C27 N3 0.6(15) . . . . ?
C21 C26 C27 C28 -178.3(10) . . . . ?
C22 C21 C26 C25 -0.1(15) . . . . ?
C22 C21 C26 C27 179.1(10) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 -1.9(16) . . . . ?
C24 C25 C26 C27 179.0(11) . . . . ?
C25 C26 C27 N3 179.7(10) . . . . ?
C25 C26 C27 C28 0.8(17) . . . . ?
C26 C21 C22 C23 1.4(17) . . . . ?
C26 C27 C28 S5 0.7(16) . . . . ?
C26 C27 C28 C29 -177.1(10) . . . . ?
C27 N3 C19 C20 -1.9(16) . . . . ?
C27 C28 C29 Pt1 0.4(12) . . . . ?
C27 C28 C29 C30 179.5(9) . . . . ?
C28 S5 C31 C30 -0.4(8) . . . . ?
C28 S5 C31 C32 -179.3(10) . . . . ?
C28 C29 C30 C31 -1.7(12) . . . . ?
C28 C29 C30 C35 175.8(10) . . . . ?
C29 C30 C31 S5 1.3(11) . . . . ?
C29 C30 C31 C32 -179.8(10) . . . . ?
C29 C30 C35 C34 -178.9(10) . . . . ?
C30 C31 C32 C33 -0.3(17) . . . . ?
C31 S5 C28 C27 -178.5(9) . . . . ?
C31 S5 C28 C29 -0.6(8) . . . . ?
C31 C30 C35 C34 -1.4(15) . . . . ?
C31 C32 C33 C34 -2.6(18) . . . . ?
C32 C33 C34 C35 3.5(18) . . . . ?
C33 C34 C35 C30 -1.3(16) . . . . ?
C35 C30 C31 S5 -176.6(7) . . . . ?
C35 C30 C31 C32 2.3(15) . . . . ?
C36 C20 C21 C22 -3.1(17) . . . . ?
C36 C20 C21 C26 173.3(11) . . . . ?
C37 N4 C45 C44 1.5(14) . . . . ?
C37 N4 C45 C46 179.1(8) . . . . ?
C37 C38 C39 C40 177.8(11) . . . . ?
C37 C38 C39 C44 -2.9(15) . . . . ?
C38 C39 C40 C41 -178.3(12) . . . . ?
C38 C39 C44 C43 177.0(10) . . . . ?
C38 C39 C44 C45 1.6(15) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C39 C44 C45 N4 -1.0(16) . . . . ?
C39 C44 C45 C46 -178.1(10) . . . . ?
C40 C39 C44 C43 -3.7(17) . . . . ?
C40 C39 C44 C45 -179.1(11) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C44 -5(2) . . . . ?
C42 C43 C44 C39 4.9(18) . . . . ?
C42 C43 C44 C45 -179.9(12) . . . . ?
C43 C44 C45 N4 -176.0(11) . . . . ?
C43 C44 C45 C46 6.8(18) . . . . ?
C44 C39 C40 C41 2.5(19) . . . . ?
C44 C45 C46 S6 0.2(16) . . . . ?
C44 C45 C46 C47 -179.1(10) . . . . ?
C45 N4 C37 C38 -2.9(15) . . . . ?
C45 C46 C47 Pt2 3.7(13) . . . . ?
C45 C46 C47 C48 -177.0(9) . . . . ?
C46 S6 C49 C48 0.2(9) . . . . ?
C46 S6 C49 C50 -179.6(13) . . . . ?
C46 C47 C48 C49 -3.4(14) . . . . ?
C46 C47 C48 C53 179.5(12) . . . . ?
C47 C48 C49 S6 1.7(13) . . . . ?
C47 C48 C49 C50 -178.5(12) . . . . ?
C47 C48 C53 C52 177.5(12) . . . . ?
C48 C49 C50 C51 5(2) . . . . ?
C49 S6 C46 C45 178.4(10) . . . . ?
C49 S6 C46 C47 -2.3(9) . . . . ?
C49 C48 C53 C52 0.5(19) . . . . ?
C49 C50 C51 C52 -9(2) . . . . ?
C50 C51 C52 C53 9(3) . . . . ?
C51 C52 C53 C48 -4(2) . . . . ?
C53 C48 C49 S6 179.2(9) . . . . ?
C53 C48 C49 C50 -0.9(19) . . . . ?
C54 C38 C39 C40 3.8(17) . . . . ?
C54 C38 C39 C44 -176.9(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.731 0.250 0.500 625.7 177.6 '4 CH2Cl2'
2 -0.181 0.750 0.000 625.7 191.0 '4 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.910(9)
2 0.090(9)

####################################################################### 
# 
# 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_mo_0112t01
_database_code_depnum_ccdc_archive 'CCDC 2526097'
loop_
_audit_author_name
_audit_author_address
'LI Wentao'
;GUI ZHOU University
China
;
_audit_update_record             
;
2026-01-27 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2026-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 F2 N4 Pt2 S4'
_chemical_formula_sum            'C48 H34 F2 N4 Pt2 S4'
_chemical_formula_weight         1223.21
_chemical_absolute_configuration syn
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2864(5)
_cell_length_b                   15.3857(6)
_cell_length_c                   12.0821(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.285(2)
_cell_angle_gamma                90
_cell_volume                     2076.15(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.296
_cell_measurement_theta_min      2.662
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.982
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.5707.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            96796
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                9785
_reflns_number_total             10113
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 4442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0146
_refine_ls_restrained_S_all      1.022
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H25-H33
 1.95 with sigma of 0.01
 H33-H25
 1.95 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C12(H12), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C25(H25), C40(H40), C45(H45), C30(H30), C48(H48), C37(H37),
 C33(H33), C15(H15), C35(H35), C19(H19), C32(H32), C8(H8), C9(H9), C39(H39),
 C14(H14), C18(H18), C22(H22), C1(H1), C6(H6), C47(H47), C20(H20), C17(H17),
 C7(H7), C38(H38), C23(H23), C24(H24), C5(H5)
;
_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
Pt2 Pt 0.65549(2) 0.43467(2) 0.28166(2) 0.02230(3) Uani 1 1 d . . . . .
Pt1 Pt 0.64699(2) 0.61679(2) 0.21601(2) 0.02443(4) Uani 1 1 d . . . . .
S2 S 0.51652(9) 0.57787(6) 0.06083(8) 0.03030(19) Uani 1 1 d . . . . .
S1 S 0.84939(7) 0.43130(8) 0.24833(7) 0.02974(17) Uani 1 1 d . . . . .
S3 S 0.52887(9) 0.43919(9) -0.10633(7) 0.0387(2) Uani 1 1 d . . . . .
S4 S 0.96247(11) 0.48980(9) 0.05840(10) 0.0488(3) Uani 1 1 d . . . . .
F2 F 0.9296(2) 0.50432(18) 0.6759(2) 0.0423(6) Uani 1 1 d . . . . .
N4 N 0.4870(2) 0.4335(2) 0.3260(2) 0.0250(5) Uani 1 1 d . . . . .
N3 N 0.7518(3) 0.6592(2) 0.3571(3) 0.0285(6) Uani 1 1 d . . . . .
F1 F 0.2019(2) 0.6874(2) 0.3028(3) 0.0607(8) Uani 1 1 d . . . . .
C44 C 0.6963(3) 0.4499(2) 0.4454(3) 0.0244(7) Uani 1 1 d . . . . .
C42 C 0.4812(3) 0.4341(3) 0.4363(3) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.6056(3) 0.41538(18) 0.1057(2) 0.0256(7) Uani 1 1 d . . . . .
C43 C 0.5971(3) 0.4490(2) 0.5054(3) 0.0249(7) Uani 1 1 d . . . . .
C28 C 0.5636(3) 0.6849(2) 0.4131(3) 0.0303(8) Uani 1 1 d . . . . .
C27 C 0.6948(3) 0.6811(2) 0.4443(3) 0.0294(8) Uani 1 1 d . . . . .
N1 N 0.7909(3) 0.5783(2) 0.1278(3) 0.0286(6) Uani 1 1 d . . . . .
C34 C 0.3835(3) 0.4369(3) 0.2502(3) 0.0284(7) Uani 1 1 d . . . . .
H34 H 0.389068 0.434868 0.172545 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5213(3) 0.6550(2) 0.3043(3) 0.0283(8) Uani 1 1 d . . . . .
C25 C 0.7182(4) 0.7072(3) 0.6539(3) 0.0433(11) Uani 1 1 d . . . . .
H25 H 0.635356 0.697147 0.654907 0.052 Uiso 1 1 calc DR U . . .
C40 C 0.3553(3) 0.3968(3) 0.5857(3) 0.0313(8) Uani 1 1 d . . . . .
H40 H 0.424582 0.383880 0.637540 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3682(3) 0.4233(2) 0.4756(3) 0.0273(7) Uani 1 1 d . . . . .
C45 C 0.8094(3) 0.4678(2) 0.5066(3) 0.0285(8) Uani 1 1 d . . . . .
H45 H 0.878553 0.468108 0.470232 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8178(3) 0.6303(3) 0.0311(3) 0.0322(8) Uani 1 1 d . . . . .
H12 H 0.743928 0.631963 -0.025581 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5682(4) 0.3289(3) -0.0637(3) 0.0384(9) Uani 1 1 d . . . . .
H2A H 0.496014 0.295068 -0.053285 0.046 Uiso 1 1 calc R U . . .
H2B H 0.609794 0.299332 -0.119815 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3224(4) 0.6875(3) 0.3400(4) 0.0405(10) Uani 1 1 d . . . . .
C30 C 0.3979(4) 0.6558(3) 0.2690(4) 0.0346(8) Uani 1 1 d . . . . .
H30 H 0.366173 0.634791 0.196861 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7641(4) 0.6986(2) 0.5519(3) 0.0342(9) Uani 1 1 d . . . . .
C48 C 0.6109(3) 0.4705(3) 0.6185(3) 0.0306(8) Uani 1 1 d . . . . .
H48 H 0.542465 0.473639 0.655755 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1499(3) 0.4312(3) 0.4352(4) 0.0410(9) Uani 1 1 d . . . . .
H37 H 0.079095 0.443545 0.384975 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4817(4) 0.7208(3) 0.4785(3) 0.0386(9) Uani 1 1 d . . . . .
H33 H 0.511154 0.745481 0.549187 0.046 Uiso 1 1 calc DR U . . .
C15 C 0.7949(4) 0.8747(3) 0.0754(4) 0.0459(11) Uani 1 1 d . . . . .
H15 H 0.738849 0.920153 0.055918 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2743(3) 0.4431(3) 0.2829(3) 0.0340(8) Uani 1 1 d . . . . .
H35 H 0.205644 0.453083 0.229027 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2622(3) 0.4349(3) 0.3969(3) 0.0310(7) Uani 1 1 d . . . . .
C19 C 0.8732(3) 0.6605(3) 0.3672(3) 0.0339(8) Uani 1 1 d . . . . .
H19 H 0.910454 0.643301 0.305076 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8194(3) 0.4847(2) 0.6188(3) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.6513(3) 0.3396(2) 0.0472(3) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.732305 0.355528 0.029197 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3611(4) 0.7210(3) 0.4427(4) 0.0442(10) Uani 1 1 d . . . . .
H32 H 0.306458 0.743796 0.488081 0.053 Uiso 1 1 calc R U . . .
C11 C 0.9175(4) 0.5845(3) -0.0228(4) 0.0470(12) Uani 1 1 d . . . . .
H11A H 0.986513 0.624050 -0.023611 0.056 Uiso 1 1 calc R U . . .
H11B H 0.886934 0.567833 -0.100893 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5954(5) 0.1527(3) 0.2379(4) 0.0512(12) Uani 1 1 d . . . . .
H8 H 0.536876 0.133746 0.281692 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5791(4) 0.2293(3) 0.1785(4) 0.0421(10) Uani 1 1 d . . . . .
H9 H 0.508505 0.262544 0.180723 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2444(4) 0.3895(3) 0.6183(4) 0.0375(9) Uani 1 1 d . . . . .
H39 H 0.237071 0.370501 0.691837 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6649(3) 0.2583(3) 0.1154(3) 0.0324(8) Uani 1 1 d . . . . .
C14 C 0.7673(4) 0.7900(3) 0.0410(3) 0.0386(9) Uani 1 1 d . . . . .
H14 H 0.691211 0.777700 -0.000787 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9590(4) 0.7434(3) 0.1280(4) 0.0417(10) Uani 1 1 d . . . . .
H18 H 1.017148 0.698925 0.145465 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9609(5) 0.7298(3) 0.6606(4) 0.0507(12) Uani 1 1 d . . . . .
H22 H 1.044801 0.737511 0.663523 0.061 Uiso 1 1 calc R U . . .
C1 C 0.9035(4) 0.8922(3) 0.1375(4) 0.0464(11) Uani 1 1 d . . . . .
H1 H 0.922111 0.949816 0.162221 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7803(5) 0.1305(4) 0.1697(7) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.849646 0.096269 0.166021 0.096 Uiso 1 1 calc R U . . .
C47 C 0.7231(3) 0.4872(3) 0.6774(3) 0.0339(9) Uani 1 1 d . . . . .
H47 H 0.733396 0.500027 0.755075 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5552(3) 0.4726(3) 0.0340(3) 0.0271(8) Uani 1 1 d . . . . .
C20 C 0.9433(4) 0.6855(3) 0.4627(4) 0.0411(10) Uani 1 1 d . . . . .
H20 H 1.027488 0.690095 0.464664 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9854(4) 0.8275(3) 0.1641(4) 0.0483(12) Uani 1 1 d . . . . .
H17 H 1.060447 0.840133 0.207480 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8912(4) 0.7045(3) 0.5583(3) 0.0389(9) Uani 1 1 d . . . . .
C13 C 0.8492(3) 0.7231(3) 0.0667(3) 0.0327(8) Uani 1 1 d . . . . .
C7 C 0.6964(5) 0.1039(3) 0.2338(5) 0.0659(15) Uani 1 1 d . . . . .
H7 H 0.708077 0.051452 0.275452 0.079 Uiso 1 1 calc R U . . .
C38 C 0.1421(4) 0.4100(3) 0.5435(4) 0.0424(11) Uani 1 1 d . . . . .
H38 H 0.065968 0.409195 0.568407 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9103(5) 0.7432(3) 0.7536(4) 0.0570(13) Uani 1 1 d . . . . .
H23 H 0.957378 0.762003 0.820894 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7875(6) 0.7290(3) 0.7497(4) 0.0534(13) Uani 1 1 d . . . . .
H24 H 0.752275 0.734905 0.816108 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7635(5) 0.2070(3) 0.1109(6) 0.0608(15) Uani 1 1 d . . . . .
H5 H 0.821684 0.224766 0.066033 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8560(3) 0.5095(3) 0.1476(3) 0.0283(8) 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
Pt2 Pt1 2.9099(2) . ?
Pt2 S1 2.2821(8) . ?
Pt2 N4 2.049(3) . ?
Pt2 C44 1.980(3) . ?
Pt2 N2 2.140(3) . ?
Pt1 S2 2.2905(10) . ?
Pt1 N3 2.037(3) . ?
Pt1 N1 2.151(3) . ?
Pt1 C29 1.982(4) . ?
S2 C16 1.721(4) . ?
S1 C10 1.721(4) . ?
S3 C2 1.809(5) . ?
S3 C16 1.755(4) . ?
S4 C11 1.789(5) . ?
S4 C10 1.752(4) . ?
F2 C46 1.367(4) . ?
N4 C42 1.344(4) . ?
N4 C34 1.377(4) . ?
N3 C27 1.354(5) . ?
N3 C19 1.357(5) . ?
F1 C31 1.369(5) . ?
C44 C43 1.419(5) . ?
C44 C45 1.406(5) . ?
C42 C43 1.465(5) . ?
C42 C41 1.434(5) . ?
N2 C3 1.493(4) . ?
N2 C16 1.307(5) . ?
C43 C48 1.393(5) . ?
C28 C27 1.475(5) . ?
C28 C29 1.410(6) . ?
C28 C33 1.412(5) . ?
C27 C26 1.443(6) . ?
N1 C12 1.483(5) . ?
N1 C10 1.292(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.350(5) . ?
C29 C30 1.397(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(6) . ?
C25 C24 1.342(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(5) . ?
C40 C39 1.370(5) . ?
C41 C36 1.428(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(5) . ?
C12 H12 1.0000 . ?
C12 C11 1.549(6) . ?
C12 C13 1.518(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(6) . ?
C31 C30 1.383(6) . ?
C31 C32 1.356(7) . ?
C30 H30 0.9500 . ?
C26 C21 1.429(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.384(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.412(5) . ?
C37 C38 1.364(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.367(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(7) . ?
C15 C1 1.368(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.357(6) . ?
C46 C47 1.381(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.494(5) . ?
C32 H32 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.378(6) . ?
C8 C7 1.371(8) . ?
C9 H9 0.9500 . ?
C9 C4 1.390(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.396(6) . ?
C4 C5 1.372(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(7) . ?
C18 C13 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.420(6) . ?
C22 C23 1.348(7) . ?
C1 H1 0.9500 . ?
C1 C17 1.365(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(8) . ?
C6 C5 1.373(8) . ?
C47 H47 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.400(6) . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C38 H38 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.397(8) . ?
C24 H24 0.9500 . ?
C5 H5 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
S1 Pt2 Pt1 88.20(3) . . ?
N4 Pt2 Pt1 94.82(10) . . ?
N4 Pt2 S1 174.76(8) . . ?
N4 Pt2 N2 97.89(11) . . ?
C44 Pt2 Pt1 98.76(9) . . ?
C44 Pt2 S1 95.04(10) . . ?
C44 Pt2 N4 80.27(12) . . ?
C44 Pt2 N2 177.85(13) . . ?
N2 Pt2 Pt1 82.48(8) . . ?
N2 Pt2 S1 86.75(8) . . ?
S2 Pt1 Pt2 87.90(2) . . ?
N3 Pt1 Pt2 95.05(9) . . ?
N3 Pt1 S2 174.88(9) . . ?
N3 Pt1 N1 96.53(12) . . ?
N1 Pt1 Pt2 82.68(8) . . ?
N1 Pt1 S2 87.97(9) . . ?
C29 Pt1 Pt2 97.88(10) . . ?
C29 Pt1 S2 95.30(12) . . ?
C29 Pt1 N3 80.17(15) . . ?
C29 Pt1 N1 176.69(15) . . ?
C16 S2 Pt1 104.47(13) . . ?
C10 S1 Pt2 104.43(12) . . ?
C16 S3 C2 89.94(18) . . ?
C10 S4 C11 91.8(2) . . ?
C42 N4 Pt2 116.0(2) . . ?
C42 N4 C34 120.1(3) . . ?
C34 N4 Pt2 123.8(2) . . ?
C27 N3 Pt1 116.5(2) . . ?
C27 N3 C19 120.8(3) . . ?
C19 N3 Pt1 122.5(3) . . ?
C43 C44 Pt2 114.9(2) . . ?
C45 C44 Pt2 127.7(3) . . ?
C45 C44 C43 117.1(3) . . ?
N4 C42 C43 113.5(3) . . ?
N4 C42 C41 120.0(3) . . ?
C41 C42 C43 126.4(3) . . ?
C3 N2 Pt2 121.3(2) . . ?
C16 N2 Pt2 126.3(2) . . ?
C16 N2 C3 111.0(3) . . ?
C44 C43 C42 114.6(3) . . ?
C48 C43 C44 120.9(3) . . ?
C48 C43 C42 124.1(3) . . ?
C29 C28 C27 114.7(3) . . ?
C29 C28 C33 119.2(4) . . ?
C33 C28 C27 125.9(4) . . ?
N3 C27 C28 112.6(3) . . ?
N3 C27 C26 119.4(3) . . ?
C26 C27 C28 128.1(3) . . ?
C12 N1 Pt1 119.8(2) . . ?
C10 N1 Pt1 125.7(2) . . ?
C10 N1 C12 114.4(3) . . ?
N4 C34 H34 119.0 . . ?
C35 C34 N4 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C28 C29 Pt1 115.2(3) . . ?
C30 C29 Pt1 126.7(3) . . ?
C30 C29 C28 118.1(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(5) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(4) . . ?
C40 C41 C42 124.1(3) . . ?
C40 C41 C36 118.1(3) . . ?
C36 C41 C42 117.7(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
N1 C12 H12 107.9 . . ?
N1 C12 C11 109.2(3) . . ?
N1 C12 C13 110.5(3) . . ?
C11 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C11 113.2(3) . . ?
S3 C2 H2A 110.9 . . ?
S3 C2 H2B 110.9 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 S3 104.1(3) . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
F1 C31 C30 117.9(4) . . ?
C32 C31 F1 118.4(4) . . ?
C32 C31 C30 123.7(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C25 C26 C27 125.9(4) . . ?
C25 C26 C21 116.0(4) . . ?
C21 C26 C27 118.1(4) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.9(3) . . ?
C47 C48 H48 119.6 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.7(4) . . ?
C32 C33 H33 119.1 . . ?
C14 C15 H15 120.2 . . ?
C1 C15 H15 120.2 . . ?
C1 C15 C14 119.5(4) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C41 118.9(3) . . ?
C35 C36 C41 118.2(3) . . ?
C35 C36 C37 122.8(3) . . ?
N3 C19 H19 118.7 . . ?
C20 C19 N3 122.6(4) . . ?
C20 C19 H19 118.7 . . ?
F2 C46 C45 118.8(3) . . ?
F2 C46 C47 117.5(3) . . ?
C45 C46 C47 123.7(3) . . ?
N2 C3 C2 106.8(3) . . ?
N2 C3 H3 107.5 . . ?
N2 C3 C4 114.0(3) . . ?
C2 C3 H3 107.5 . . ?
C4 C3 C2 113.2(3) . . ?
C4 C3 H3 107.5 . . ?
C31 C32 C33 117.6(4) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
S4 C11 H11A 110.1 . . ?
S4 C11 H11B 110.1 . . ?
C12 C11 S4 107.8(3) . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(5) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C4 120.5(4) . . ?
C4 C9 H9 119.7 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C9 C4 C3 123.2(3) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 C9 118.1(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C13 121.0(4) . . ?
C13 C18 H18 119.5 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(5) . . ?
C15 C1 H1 119.7 . . ?
C17 C1 C15 120.6(4) . . ?
C17 C1 H1 119.7 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C48 C47 H47 121.3 . . ?
C46 C47 C48 117.4(3) . . ?
C46 C47 H47 121.3 . . ?
S2 C16 S3 116.5(2) . . ?
N2 C16 S2 127.4(3) . . ?
N2 C16 S3 116.1(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C18 C17 H17 120.0 . . ?
C1 C17 C18 120.0(4) . . ?
C1 C17 H17 120.0 . . ?
C22 C21 C26 119.4(4) . . ?
C20 C21 C26 118.6(4) . . ?
C20 C21 C22 122.0(4) . . ?
C14 C13 C12 120.9(4) . . ?
C18 C13 C12 121.2(4) . . ?
C18 C13 C14 117.9(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
S1 C10 S4 114.7(2) . . ?
N1 C10 S1 128.5(3) . . ?
N1 C10 S4 116.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt2 S1 C10 S4 -150.87(17) . . . . ?
Pt2 S1 C10 N1 26.9(4) . . . . ?
Pt2 N4 C42 C43 8.9(4) . . . . ?
Pt2 N4 C42 C41 -172.8(3) . . . . ?
Pt2 N4 C34 C35 -174.5(3) . . . . ?
Pt2 C44 C43 C42 1.9(4) . . . . ?
Pt2 C44 C43 C48 -171.4(3) . . . . ?
Pt2 C44 C45 C46 173.7(3) . . . . ?
Pt2 N2 C3 C2 161.4(2) . . . . ?
Pt2 N2 C3 C4 35.5(4) . . . . ?
Pt2 N2 C16 S2 0.5(5) . . . . ?
Pt2 N2 C16 S3 178.02(16) . . . . ?
Pt1 S2 C16 S3 -150.57(17) . . . . ?
Pt1 S2 C16 N2 26.9(4) . . . . ?
Pt1 N3 C27 C28 -10.3(4) . . . . ?
Pt1 N3 C27 C26 170.4(3) . . . . ?
Pt1 N3 C19 C20 -177.3(3) . . . . ?
Pt1 N1 C12 C11 -175.3(3) . . . . ?
Pt1 N1 C12 C13 59.6(4) . . . . ?
Pt1 N1 C10 S1 -1.2(5) . . . . ?
Pt1 N1 C10 S4 176.59(17) . . . . ?
Pt1 C29 C30 C31 -177.8(3) . . . . ?
S3 C2 C3 N2 35.7(3) . . . . ?
S3 C2 C3 C4 162.0(3) . . . . ?
F2 C46 C47 C48 177.7(3) . . . . ?
N4 C42 C43 C44 -7.1(5) . . . . ?
N4 C42 C43 C48 165.9(4) . . . . ?
N4 C42 C41 C40 160.0(4) . . . . ?
N4 C42 C41 C36 -16.1(6) . . . . ?
N4 C34 C35 C36 -8.3(7) . . . . ?
N3 C27 C26 C25 -168.3(4) . . . . ?
N3 C27 C26 C21 9.1(5) . . . . ?
N3 C19 C20 C21 5.1(7) . . . . ?
F1 C31 C30 C29 180.0(4) . . . . ?
F1 C31 C32 C33 -179.8(4) . . . . ?
C44 C43 C48 C47 -4.6(6) . . . . ?
C44 C45 C46 F2 -178.1(3) . . . . ?
C44 C45 C46 C47 -1.4(6) . . . . ?
C42 N4 C34 C35 1.7(6) . . . . ?
C42 C43 C48 C47 -177.2(4) . . . . ?
C42 C41 C36 C37 -175.2(4) . . . . ?
C42 C41 C36 C35 9.4(6) . . . . ?
N2 C3 C4 C9 44.2(5) . . . . ?
N2 C3 C4 C5 -139.6(4) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C43 C42 C41 C40 -21.9(6) . . . . ?
C43 C42 C41 C36 162.0(4) . . . . ?
C43 C48 C47 C46 2.1(6) . . . . ?
C28 C27 C26 C25 12.6(6) . . . . ?
C28 C27 C26 C21 -170.1(4) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C28 C33 C32 C31 -1.8(6) . . . . ?
C27 N3 C19 C20 -1.6(6) . . . . ?
C27 C28 C29 Pt1 -1.1(4) . . . . ?
C27 C28 C29 C30 179.4(3) . . . . ?
C27 C28 C33 C32 -179.7(4) . . . . ?
C27 C26 C21 C22 174.0(4) . . . . ?
C27 C26 C21 C20 -5.6(6) . . . . ?
N1 C12 C11 S4 -2.3(4) . . . . ?
N1 C12 C13 C14 -103.8(4) . . . . ?
N1 C12 C13 C18 74.7(4) . . . . ?
C34 N4 C42 C43 -167.6(3) . . . . ?
C34 N4 C42 C41 10.7(6) . . . . ?
C34 C35 C36 C41 2.3(6) . . . . ?
C34 C35 C36 C37 -172.9(4) . . . . ?
C29 C28 C27 N3 7.4(5) . . . . ?
C29 C28 C27 C26 -173.3(4) . . . . ?
C29 C28 C33 C32 5.4(6) . . . . ?
C25 C26 C21 C22 -8.4(6) . . . . ?
C25 C26 C21 C20 171.9(4) . . . . ?
C40 C41 C36 C37 8.4(6) . . . . ?
C40 C41 C36 C35 -166.9(4) . . . . ?
C40 C39 C38 C37 4.9(7) . . . . ?
C41 C42 C43 C44 174.8(4) . . . . ?
C41 C42 C43 C48 -12.2(6) . . . . ?
C41 C40 C39 C38 -1.3(6) . . . . ?
C45 C44 C43 C42 177.3(3) . . . . ?
C45 C44 C43 C48 4.0(5) . . . . ?
C45 C46 C47 C48 0.9(6) . . . . ?
C12 N1 C10 S1 -177.8(3) . . . . ?
C12 N1 C10 S4 -0.1(4) . . . . ?
C2 S3 C16 S2 -172.6(2) . . . . ?
C2 S3 C16 N2 9.6(3) . . . . ?
C2 C3 C4 C9 -78.1(5) . . . . ?
C2 C3 C4 C5 98.1(5) . . . . ?
C30 C31 C32 C33 -2.0(7) . . . . ?
C26 C25 C24 C23 -1.0(7) . . . . ?
C33 C28 C27 N3 -167.6(4) . . . . ?
C33 C28 C27 C26 11.6(6) . . . . ?
C33 C28 C29 Pt1 174.3(3) . . . . ?
C33 C28 C29 C30 -5.1(5) . . . . ?
C15 C14 C13 C12 178.7(4) . . . . ?
C15 C14 C13 C18 0.2(6) . . . . ?
C15 C1 C17 C18 0.2(7) . . . . ?
C36 C37 C38 C39 -1.6(7) . . . . ?
C19 N3 C27 C28 173.7(3) . . . . ?
C19 N3 C27 C26 -5.6(5) . . . . ?
C19 C20 C21 C26 -1.2(6) . . . . ?
C19 C20 C21 C22 179.2(4) . . . . ?
C3 N2 C16 S2 -166.3(3) . . . . ?
C3 N2 C16 S3 11.2(4) . . . . ?
C3 C4 C5 C6 -178.6(5) . . . . ?
C32 C31 C30 C29 2.1(7) . . . . ?
C11 S4 C10 S1 176.9(2) . . . . ?
C11 S4 C10 N1 -1.2(3) . . . . ?
C11 C12 C13 C14 133.4(4) . . . . ?
C11 C12 C13 C18 -48.1(5) . . . . ?
C8 C9 C4 C3 178.6(4) . . . . ?
C8 C9 C4 C5 2.4(7) . . . . ?
C9 C8 C7 C6 -0.8(8) . . . . ?
C9 C4 C5 C6 -2.3(8) . . . . ?
C39 C40 C41 C42 178.6(4) . . . . ?
C39 C40 C41 C36 -5.3(6) . . . . ?
C14 C15 C1 C17 1.1(6) . . . . ?
C22 C23 C24 C25 -3.8(8) . . . . ?
C1 C15 C14 C13 -1.3(6) . . . . ?
C16 S3 C2 C3 -25.7(3) . . . . ?
C16 N2 C3 C2 -31.0(4) . . . . ?
C16 N2 C3 C4 -156.9(3) . . . . ?
C17 C18 C13 C12 -177.4(4) . . . . ?
C17 C18 C13 C14 1.2(6) . . . . ?
C21 C22 C23 C24 2.1(8) . . . . ?
C13 C12 C11 S4 121.2(3) . . . . ?
C13 C18 C17 C1 -1.4(6) . . . . ?
C7 C8 C9 C4 -0.9(7) . . . . ?
C7 C6 C5 C4 0.7(10) . . . . ?
C38 C37 C36 C41 -5.2(7) . . . . ?
C38 C37 C36 C35 170.0(5) . . . . ?
C23 C22 C21 C26 4.1(7) . . . . ?
C23 C22 C21 C20 -176.2(5) . . . . ?
C24 C25 C26 C27 -175.6(4) . . . . ?
C24 C25 C26 C21 7.0(6) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
C10 S4 C11 C12 2.0(3) . . . . ?
C10 N1 C12 C11 1.6(5) . . . . ?
C10 N1 C12 C13 -123.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
