# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mw540_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2393601'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 N2 Pt S'
_chemical_formula_sum            'C26 H18 N2 Pt S'
_chemical_formula_weight         585.57
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2341(5)
_cell_length_b                   13.2688(6)
_cell_length_c                   17.1255(8)
_cell_angle_alpha                67.6220(10)
_cell_angle_beta                 89.7200(10)
_cell_angle_gamma                65.4480(10)
_cell_volume                     2111.14(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.761
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0334 after correction.
The Ratio of minimum to maximum transmission is 0.7140.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.664
_diffrn_reflns_theta_min         1.308
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11810
_reflns_number_total             13013
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0139
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²+1.6422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C10(H10), C33(H33), C16(H16), C49(H49), C22(H22), C35(H35),
 C17(H17), C5(H5), C18(H18), C25(H25), C14(H14), C2(H2), C31(H31), C52(H52),
 C23(H23), C36(H36), C42(H42), C7(H7), C48(H48), C43(H43), C34(H34), C4(H4),
 C50(H50), C41(H41), C51(H51), C30(H30), C26(H26), C28(H28), C29(H29), C3(H3),
 C40(H40), C24(H24), C44(H44), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.47104(2) 0.15107(2) 0.56880(2) 0.01100(2) Uani 1 1 d . . . . .
Pt2 Pt -0.02385(2) 0.46805(2) 0.86895(2) 0.01133(2) Uani 1 1 d . . . . .
S2 S -0.10346(4) 0.66943(4) 0.66920(3) 0.01630(8) Uani 1 1 d . . . . .
S1 S 0.44768(5) 0.08347(4) 0.77286(3) 0.02018(8) Uani 1 1 d . . . . .
N4 N -0.09703(13) 0.65499(12) 0.83053(8) 0.0123(2) Uani 1 1 d . . . . .
N1 N 0.29614(14) 0.21919(13) 0.61451(9) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.51469(13) -0.02207(12) 0.66224(8) 0.0129(2) Uani 1 1 d . . . . .
N3 N 0.10894(14) 0.47691(12) 0.78340(9) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.29479(18) 0.18421(15) 0.69946(11) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.58094(16) -0.23395(15) 0.70070(11) 0.0179(3) Uani 1 1 d . . . . .
H9 H 0.605830 -0.298999 0.683484 0.022 Uiso 1 1 calc R U . . .
C11 C 0.42312(17) 0.31450(15) 0.48117(10) 0.0159(3) Uani 1 1 d . . . . .
C32 C -0.11677(15) 0.73054(14) 0.74682(10) 0.0132(3) Uani 1 1 d . . . . .
C15 C 0.24527(16) 0.68944(15) 0.21502(11) 0.0176(3) Uani 1 1 d . . . . .
H15 H 0.197515 0.713587 0.160287 0.021 Uiso 1 1 calc R U . . .
C39 C 0.16044(18) 0.05514(15) 0.94756(10) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.63060(16) 0.08414(15) 0.52255(10) 0.0140(3) Uani 1 1 d . . . . .
C37 C 0.05107(16) 0.29219(15) 0.90613(10) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.55355(15) -0.11807(15) 0.64124(11) 0.0144(3) Uani 1 1 d . . . . .
H10 H 0.562372 -0.105479 0.583505 0.017 Uiso 1 1 calc R U . . .
C33 C -0.15471(16) 0.85365(15) 0.71952(11) 0.0168(3) Uani 1 1 d . . . . .
H33 H -0.167945 0.904330 0.660281 0.020 Uiso 1 1 calc R U . . .
C47 C -0.27915(16) 0.43854(15) 1.07825(10) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.38535(17) 0.41787(15) 0.42729(11) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.82700(16) -0.01204(15) 0.44745(11) 0.0154(3) Uani 1 1 d . . . . .
C13 C 0.34665(16) 0.53822(15) 0.36143(10) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.28432(17) 0.76825(15) 0.22991(11) 0.0183(3) Uani 1 1 d . . . . .
H16 H 0.265509 0.845160 0.184991 0.022 Uiso 1 1 calc R U . . .
C49 C -0.27857(18) 0.33219(16) 1.22931(11) 0.0187(3) Uani 1 1 d . . . . .
H49 H -0.232954 0.267726 1.284035 0.022 Uiso 1 1 calc R U . . .
C22 C 0.79784(18) 0.02467(17) 0.35849(11) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.709778 0.080761 0.328010 0.023 Uiso 1 1 calc R U . . .
C35 C -0.15287(16) 0.82542(15) 0.86585(11) 0.0168(3) Uani 1 1 d . . . . .
H35 H -0.164895 0.856662 0.908371 0.020 Uiso 1 1 calc R U . . .
C17 C 0.35121(17) 0.73388(15) 0.31104(11) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.376233 0.788285 0.321672 0.022 Uiso 1 1 calc R U . . .
C5 C 0.17896(17) 0.29721(16) 0.55968(12) 0.0191(3) Uani 1 1 d . . . . .
H5 H 0.177773 0.320649 0.499792 0.023 Uiso 1 1 calc R U . . .
C18 C 0.38134(16) 0.62048(15) 0.37633(11) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.425840 0.598289 0.431593 0.020 Uiso 1 1 calc R U . . .
C25 C 1.05618(18) -0.13861(17) 0.44617(14) 0.0263(4) Uani 1 1 d . . . . .
H25 H 1.144825 -0.193891 0.475909 0.032 Uiso 1 1 calc R U . . .
C14 C 0.27596(16) 0.57537(15) 0.28005(10) 0.0155(3) Uani 1 1 d . . . . .
H14 H 0.248909 0.522109 0.269376 0.019 Uiso 1 1 calc R U . . .
C45 C -0.14400(16) 0.45850(14) 0.95065(10) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.1793(2) 0.22791(18) 0.73130(12) 0.0240(4) Uani 1 1 d . . . . .
H2 H 0.181669 0.201431 0.791461 0.029 Uiso 1 1 calc R U . . .
C31 C 0.23965(16) 0.39695(15) 0.80774(12) 0.0176(3) Uani 1 1 d . . . . .
H31 H 0.272618 0.341060 0.866321 0.021 Uiso 1 1 calc R U . . .
C52 C -0.41202(17) 0.52079(16) 1.06951(11) 0.0182(3) Uani 1 1 d . . . . .
H52 H -0.458466 0.585694 1.015094 0.022 Uiso 1 1 calc R U . . .
C38 C 0.10180(18) 0.18312(15) 0.92785(10) 0.0176(3) Uani 1 1 d . . . . .
C23 C 0.8964(2) -0.02015(19) 0.31459(13) 0.0268(4) Uani 1 1 d . . . . .
H23 H 0.875404 0.005240 0.254436 0.032 Uiso 1 1 calc R U . . .
C36 C -0.11481(15) 0.70266(15) 0.88906(10) 0.0142(3) Uani 1 1 d . . . . .
H36 H -0.100822 0.650497 0.948028 0.017 Uiso 1 1 calc R U . . .
C20 C 0.72307(16) 0.03776(15) 0.49103(10) 0.0156(3) Uani 1 1 d . . . . .
C42 C 0.27326(19) -0.19303(16) 0.98196(12) 0.0223(4) Uani 1 1 d . . . . .
H42 H 0.311719 -0.277100 0.993492 0.027 Uiso 1 1 calc R U . . .
C7 C 0.52838(18) -0.15587(16) 0.80732(11) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.518576 -0.166631 0.864669 0.024 Uiso 1 1 calc R U . . .
C48 C -0.21399(17) 0.34278(15) 1.15959(11) 0.0164(3) Uani 1 1 d . . . . .
H48 H -0.124653 0.284691 1.166790 0.020 Uiso 1 1 calc R U . . .
C43 C 0.1429(2) -0.11731(17) 0.94016(13) 0.0244(4) Uani 1 1 d . . . . .
H43 H 0.091388 -0.149639 0.923380 0.029 Uiso 1 1 calc R U . . .
C34 C -0.17314(17) 0.90189(15) 0.78011(11) 0.0186(3) Uani 1 1 d . . . . .
H34 H -0.199301 0.986230 0.762989 0.022 Uiso 1 1 calc R U . . .
C4 C 0.06060(18) 0.34423(18) 0.58751(13) 0.0242(4) Uani 1 1 d . . . . .
H4 H -0.020094 0.399279 0.547290 0.029 Uiso 1 1 calc R U . . .
C50 C -0.41016(18) 0.41573(17) 1.21944(12) 0.0204(3) Uani 1 1 d . . . . .
H50 H -0.454077 0.409038 1.267385 0.024 Uiso 1 1 calc R U . . .
C6 C 0.49950(17) -0.04137(15) 0.74410(10) 0.0161(3) Uani 1 1 d . . . . .
C41 C 0.3475(2) -0.14600(17) 1.00692(13) 0.0256(4) Uani 1 1 d . . . . .
H41 H 0.437097 -0.198136 1.035808 0.031 Uiso 1 1 calc R U . . .
C51 C -0.47643(18) 0.50848(17) 1.13939(12) 0.0213(3) Uani 1 1 d . . . . .
H51 H -0.566890 0.564265 1.132195 0.026 Uiso 1 1 calc R U . . .
C30 C 0.32700(18) 0.39348(17) 0.75066(13) 0.0222(4) Uani 1 1 d . . . . .
H30 H 0.418277 0.336245 0.769924 0.027 Uiso 1 1 calc R U . . .
C26 C 0.95804(17) -0.09492(16) 0.49083(12) 0.0204(3) Uani 1 1 d . . . . .
H26 H 0.979800 -0.121322 0.551058 0.024 Uiso 1 1 calc R U . . .
C28 C 0.14808(18) 0.56064(17) 0.64016(12) 0.0199(3) Uani 1 1 d . . . . .
H28 H 0.114100 0.619455 0.582358 0.024 Uiso 1 1 calc R U . . .
C29 C 0.28011(19) 0.47429(17) 0.66505(13) 0.0234(4) Uani 1 1 d . . . . .
H29 H 0.337453 0.470548 0.624188 0.028 Uiso 1 1 calc R U . . .
C27 C 0.06610(16) 0.55976(15) 0.70121(10) 0.0149(3) Uani 1 1 d . . . . .
C46 C -0.21004(16) 0.45128(15) 1.00696(11) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.0613(2) 0.31005(19) 0.67467(14) 0.0275(4) Uani 1 1 d . . . . .
H3 H -0.018480 0.342786 0.695066 0.033 Uiso 1 1 calc R U . . .
C40 C 0.29214(19) -0.02276(16) 0.99012(12) 0.0220(3) Uani 1 1 d . . . . .
H40 H 0.344179 0.008494 1.007695 0.026 Uiso 1 1 calc R U . . .
C24 C 1.0251(2) -0.10178(18) 0.35835(15) 0.0300(4) Uani 1 1 d . . . . .
H24 H 1.092287 -0.132587 0.328234 0.036 Uiso 1 1 calc R U . . .
C44 C 0.08658(19) 0.00585(16) 0.92253(12) 0.0236(4) Uani 1 1 d . . . . .
H44 H -0.002908 0.057272 0.893196 0.028 Uiso 1 1 calc R U . . .
C8 C 0.57175(18) -0.25430(16) 0.78555(12) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.594679 -0.334001 0.827928 0.025 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 N1 2.0828(14) . ?
Pt1 N2 2.0860(13) . ?
Pt1 C11 1.9503(17) . ?
Pt1 C19 1.9566(16) . ?
Pt2 N4 2.0806(13) . ?
Pt2 N3 2.0925(14) . ?
Pt2 C37 1.9496(16) . ?
Pt2 C45 1.9454(17) . ?
S2 C32 1.7790(16) . ?
S2 C27 1.7736(17) . ?
S1 C1 1.7751(19) . ?
S1 C6 1.7727(17) . ?
N4 C32 1.354(2) . ?
N4 C36 1.349(2) . ?
N1 C1 1.350(2) . ?
N1 C5 1.351(2) . ?
N2 C10 1.352(2) . ?
N2 C6 1.349(2) . ?
N3 C31 1.353(2) . ?
N3 C27 1.345(2) . ?
C1 C2 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C9 C8 1.385(3) . ?
C11 C12 1.212(2) . ?
C32 C33 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C15 C14 1.392(2) . ?
C39 C38 1.438(2) . ?
C39 C40 1.398(3) . ?
C39 C44 1.403(3) . ?
C19 C20 1.210(2) . ?
C37 C38 1.210(2) . ?
C10 H10 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C47 C52 1.402(2) . ?
C47 C48 1.407(2) . ?
C47 C46 1.437(2) . ?
C12 C13 1.438(2) . ?
C21 C22 1.405(2) . ?
C21 C20 1.443(2) . ?
C21 C26 1.404(2) . ?
C13 C18 1.405(2) . ?
C13 C14 1.407(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.386(2) . ?
C49 C50 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(2) . ?
C35 C34 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(2) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C25 C24 1.388(3) . ?
C14 H14 0.9500 . ?
C45 C46 1.213(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.381(3) . ?
C42 C41 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(2) . ?
C7 C8 1.386(3) . ?
C48 H48 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.389(2) . ?
C34 H34 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(3) . ?
C51 H51 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.385(3) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C28 C27 1.390(2) . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C40 H40 0.9500 . ?
C24 H24 0.9500 . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N2 88.35(5) . . ?
C11 Pt1 N1 89.82(6) . . ?
C11 Pt1 N2 177.84(6) . . ?
C11 Pt1 C19 90.69(7) . . ?
C19 Pt1 N1 176.92(6) . . ?
C19 Pt1 N2 91.07(6) . . ?
N4 Pt2 N3 88.49(5) . . ?
C37 Pt2 N4 177.94(6) . . ?
C37 Pt2 N3 90.40(6) . . ?
C45 Pt2 N4 91.72(6) . . ?
C45 Pt2 N3 178.67(6) . . ?
C45 Pt2 C37 89.35(7) . . ?
C27 S2 C32 100.20(7) . . ?
C6 S1 C1 100.01(8) . . ?
C32 N4 Pt2 120.80(10) . . ?
C36 N4 Pt2 120.78(11) . . ?
C36 N4 C32 118.17(14) . . ?
C1 N1 Pt1 121.52(12) . . ?
C1 N1 C5 117.73(15) . . ?
C5 N1 Pt1 120.70(11) . . ?
C10 N2 Pt1 120.47(11) . . ?
C6 N2 Pt1 121.69(11) . . ?
C6 N2 C10 117.77(14) . . ?
C31 N3 Pt2 121.34(11) . . ?
C27 N3 Pt2 120.96(11) . . ?
C27 N3 C31 117.66(14) . . ?
N1 C1 S1 118.67(13) . . ?
N1 C1 C2 122.47(17) . . ?
C2 C1 S1 118.81(14) . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.41(16) . . ?
C8 C9 H9 120.3 . . ?
C12 C11 Pt1 176.01(15) . . ?
N4 C32 S2 118.03(12) . . ?
N4 C32 C33 122.58(14) . . ?
C33 C32 S2 119.26(12) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.21(16) . . ?
C14 C15 H15 119.9 . . ?
C40 C39 C38 121.47(16) . . ?
C40 C39 C44 118.26(16) . . ?
C44 C39 C38 120.25(16) . . ?
C20 C19 Pt1 173.63(15) . . ?
C38 C37 Pt2 177.49(15) . . ?
N2 C10 C9 122.45(15) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.84(15) . . ?
C34 C33 H33 120.6 . . ?
C52 C47 C48 118.04(15) . . ?
C52 C47 C46 121.51(15) . . ?
C48 C47 C46 120.44(15) . . ?
C11 C12 C13 176.98(18) . . ?
C22 C21 C20 119.44(15) . . ?
C26 C21 C22 118.42(16) . . ?
C26 C21 C20 122.12(16) . . ?
C18 C13 C12 120.68(15) . . ?
C18 C13 C14 118.47(15) . . ?
C14 C13 C12 120.83(15) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.75(16) . . ?
C17 C16 H16 120.1 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.23(16) . . ?
C50 C49 H49 119.9 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.71(17) . . ?
C23 C22 H22 119.6 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.28(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.27(16) . . ?
C18 C17 H17 119.9 . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.45(17) . . ?
C4 C5 H5 118.8 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.64(16) . . ?
C17 C18 H18 119.7 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.27(18) . . ?
C15 C14 C13 120.60(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C46 C45 Pt2 173.99(15) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.19(17) . . ?
C3 C2 H2 120.4 . . ?
N3 C31 H31 118.7 . . ?
N3 C31 C30 122.50(17) . . ?
C30 C31 H31 118.7 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.75(16) . . ?
C51 C52 H52 119.6 . . ?
C37 C38 C39 176.07(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.13(19) . . ?
C24 C23 H23 119.9 . . ?
N4 C36 C35 122.08(15) . . ?
N4 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C19 C20 C21 175.83(18) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.70(17) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 119.04(16) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.79(16) . . ?
C49 C48 H48 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.34(18) . . ?
C44 C43 H43 119.8 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.05(15) . . ?
C35 C34 H34 120.5 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.17(18) . . ?
C3 C4 H4 120.4 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.57(16) . . ?
C51 C50 H50 120.2 . . ?
N2 C6 S1 118.51(12) . . ?
N2 C6 C7 122.62(16) . . ?
C7 C6 S1 118.81(13) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.62(18) . . ?
C40 C41 H41 119.7 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.59(16) . . ?
C50 C51 H51 119.7 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.31(17) . . ?
C29 C30 H30 120.3 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.41(18) . . ?
C25 C26 H26 119.8 . . ?
C29 C28 H28 120.6 . . ?
C29 C28 C27 118.84(17) . . ?
C27 C28 H28 120.6 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.72(16) . . ?
C28 C29 H29 120.6 . . ?
N3 C27 S2 118.33(12) . . ?
N3 C27 C28 122.76(16) . . ?
C28 C27 S2 118.89(13) . . ?
C45 C46 C47 175.67(18) . . ?
C2 C3 C4 118.94(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.35(17) . . ?
C41 C40 H40 119.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.05(17) . . ?
C23 C24 H24 120.0 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.72(17) . . ?
C43 C44 H44 119.6 . . ?
C9 C8 C7 118.58(16) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C1 S1 3.07(18) . . . . ?
Pt1 N1 C1 C2 -179.62(13) . . . . ?
Pt1 N1 C5 C4 179.84(13) . . . . ?
Pt1 N2 C10 C9 -178.69(12) . . . . ?
Pt1 N2 C6 S1 -2.66(18) . . . . ?
Pt1 N2 C6 C7 -179.78(13) . . . . ?
Pt2 N4 C32 S2 9.63(17) . . . . ?
Pt2 N4 C32 C33 -174.55(12) . . . . ?
Pt2 N4 C36 C35 174.56(12) . . . . ?
Pt2 N3 C31 C30 173.82(13) . . . . ?
Pt2 N3 C27 S2 5.02(17) . . . . ?
Pt2 N3 C27 C28 -173.09(12) . . . . ?
S2 C32 C33 C34 175.89(13) . . . . ?
S1 C1 C2 C3 177.26(14) . . . . ?
N4 C32 C33 C34 0.1(3) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
N1 C5 C4 C3 -0.4(3) . . . . ?
N3 C31 C30 C29 -0.1(3) . . . . ?
C1 S1 C6 N2 58.05(15) . . . . ?
C1 S1 C6 C7 -124.73(15) . . . . ?
C1 N1 C5 C4 2.0(3) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C32 S2 C27 N3 53.98(14) . . . . ?
C32 S2 C27 C28 -127.84(14) . . . . ?
C32 N4 C36 C35 0.3(2) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C15 C16 C17 C18 1.4(2) . . . . ?
C10 N2 C6 S1 -179.64(12) . . . . ?
C10 N2 C6 C7 3.2(2) . . . . ?
C10 C9 C8 C7 3.3(3) . . . . ?
C47 C52 C51 C50 0.9(3) . . . . ?
C12 C13 C18 C17 175.96(15) . . . . ?
C12 C13 C14 C15 -176.36(15) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C16 C15 C14 C13 0.0(2) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C49 C50 C51 C52 -1.7(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C5 N1 C1 S1 -179.12(12) . . . . ?
C5 N1 C1 C2 -1.8(2) . . . . ?
C5 C4 C3 C2 -1.5(3) . . . . ?
C18 C13 C14 C15 2.2(2) . . . . ?
C14 C15 C16 C17 -1.8(2) . . . . ?
C14 C13 C18 C17 -2.6(2) . . . . ?
C31 N3 C27 S2 -177.38(12) . . . . ?
C31 N3 C27 C28 4.5(2) . . . . ?
C31 C30 C29 C28 3.4(3) . . . . ?
C52 C47 C48 C49 -1.6(2) . . . . ?
C38 C39 C40 C41 -178.69(17) . . . . ?
C38 C39 C44 C43 179.08(17) . . . . ?
C36 N4 C32 S2 -176.13(12) . . . . ?
C36 N4 C32 C33 -0.3(2) . . . . ?
C36 C35 C34 C33 -0.1(3) . . . . ?
C20 C21 C22 C23 178.90(16) . . . . ?
C20 C21 C26 C25 -178.43(16) . . . . ?
C42 C43 C44 C39 -0.7(3) . . . . ?
C42 C41 C40 C39 -0.1(3) . . . . ?
C48 C47 C52 C51 0.7(3) . . . . ?
C48 C49 C50 C51 0.8(3) . . . . ?
C43 C42 C41 C40 -0.2(3) . . . . ?
C34 C35 C36 N4 -0.1(2) . . . . ?
C50 C49 C48 C47 0.9(3) . . . . ?
C6 S1 C1 N1 -58.39(14) . . . . ?
C6 S1 C1 C2 124.20(14) . . . . ?
C6 N2 C10 C9 -1.7(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C26 C25 C24 C23 0.7(3) . . . . ?
C29 C28 C27 S2 -179.42(13) . . . . ?
C29 C28 C27 N3 -1.3(3) . . . . ?
C27 S2 C32 N4 -62.91(14) . . . . ?
C27 S2 C32 C33 121.13(14) . . . . ?
C27 N3 C31 C30 -3.8(2) . . . . ?
C27 C28 C29 C30 -2.7(3) . . . . ?
C46 C47 C52 C51 -178.76(16) . . . . ?
C46 C47 C48 C49 177.86(16) . . . . ?
C40 C39 C44 C43 0.4(3) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
C8 C9 C10 N2 -1.6(2) . . . . ?
C8 C7 C6 S1 -178.60(14) . . . . ?
C8 C7 C6 N2 -1.5(3) . . . . ?

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

data_mo_mw561_0m
_database_code_depnum_ccdc_archive 'CCDC 2393603'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 Pt S'
_chemical_formula_sum            'C28 H22 N2 Pt S'
_chemical_formula_weight         613.62
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8444(10)
_cell_length_b                   11.2925(10)
_cell_length_c                   18.7020(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.706(2)
_cell_angle_gamma                90
_cell_volume                     2274.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    6.279
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0331 after correction.
The Ratio of minimum to maximum transmission is 0.7901.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6556
_reflns_number_total             6980
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0133
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²+2.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0286
_refine_ls_wR_factor_ref         0.0290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C2(H2), C24(H24), C25(H25), C8(H8), C11(H11), C4(H4), C20(H20),
 C5(H5), C10(H10), C18(H18), C16(H16), C27(H27), C28(H28), C26(H26), C17(H17)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.69351(2) 0.56321(2) 0.63342(2) 0.00847(2) Uani 1 1 d . . . . .
S1 S 0.47645(3) 0.68043(3) 0.51701(2) 0.01135(6) Uani 1 1 d . . . . .
N2 N 0.62842(11) 0.73642(11) 0.63719(7) 0.0100(2) Uani 1 1 d . . . . .
N1 N 0.50866(12) 0.50729(11) 0.61706(7) 0.0098(2) Uani 1 1 d . . . . .
C19 C 0.89679(16) -0.01468(15) 0.63669(10) 0.0189(3) Uani 1 1 d . . . . .
H19 H 0.927325 -0.068273 0.673743 0.023 Uiso 1 1 calc R U . . .
C13 C 0.75547(14) 0.40026(15) 0.62574(8) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.30248(14) 0.52644(14) 0.55528(8) 0.0126(3) Uani 1 1 d . . . . .
H2 H 0.246586 0.568216 0.521358 0.015 Uiso 1 1 calc R U . . .
C1 C 0.42490(13) 0.56303(13) 0.56937(8) 0.0103(2) Uani 1 1 d . . . . .
C24 C 1.17838(15) 0.60128(15) 0.72741(9) 0.0163(3) Uani 1 1 d . . . . .
H24 H 1.146276 0.528527 0.742811 0.020 Uiso 1 1 calc R U . . .
C21 C 0.86554(14) 0.61652(14) 0.65054(8) 0.0127(3) Uani 1 1 d . . . . .
C25 C 1.30182(15) 0.63117(17) 0.74935(10) 0.0204(3) Uani 1 1 d . . . . .
H25 H 1.353017 0.579135 0.779723 0.024 Uiso 1 1 calc R U . . .
C8 C 0.50577(14) 0.89554(13) 0.58126(8) 0.0114(3) Uani 1 1 d . . . . .
H8 H 0.448392 0.922110 0.542289 0.014 Uiso 1 1 calc R U . . .
C11 C 0.67111(14) 0.81217(14) 0.69034(8) 0.0128(3) Uani 1 1 d . . . . .
H11 H 0.729157 0.783797 0.728473 0.015 Uiso 1 1 calc R U . . .
C4 C 0.34740(14) 0.37314(14) 0.64182(8) 0.0133(3) Uani 1 1 d . . . . .
H4 H 0.322947 0.307324 0.668492 0.016 Uiso 1 1 calc R U . . .
C20 C 0.87212(15) 0.10256(15) 0.65389(9) 0.0161(3) Uani 1 1 d . . . . .
H20 H 0.886244 0.128156 0.702550 0.019 Uiso 1 1 calc R U . . .
C5 C 0.46814(14) 0.41451(13) 0.65332(8) 0.0117(3) Uani 1 1 d . . . . .
H5 H 0.524978 0.375943 0.688254 0.014 Uiso 1 1 calc R U . . .
C10 C 0.63394(15) 0.92908(14) 0.69159(8) 0.0141(3) Uani 1 1 d . . . . .
H10 H 0.663576 0.978367 0.731058 0.017 Uiso 1 1 calc R U . . .
C23 C 1.10104(14) 0.67712(14) 0.68295(8) 0.0131(3) Uani 1 1 d . . . . .
C7 C 0.54292(13) 0.77781(13) 0.58500(8) 0.0097(3) Uani 1 1 d . . . . .
C18 C 0.87705(16) -0.05363(15) 0.56580(10) 0.0204(3) Uani 1 1 d . . . . .
H18 H 0.892114 -0.133908 0.554356 0.025 Uiso 1 1 calc R U . . .
C16 C 0.81041(16) 0.14289(15) 0.52841(9) 0.0175(3) Uani 1 1 d . . . . .
H16 H 0.782168 0.196427 0.490851 0.021 Uiso 1 1 calc R U . . .
C27 C 1.27459(15) 0.81150(16) 0.68123(10) 0.0202(3) Uani 1 1 d . . . . .
H27 H 1.307724 0.883108 0.664846 0.024 Uiso 1 1 calc R U . . .
C9 C 0.55288(14) 0.97472(13) 0.63488(8) 0.0124(3) Uani 1 1 d . . . . .
C3 C 0.26150(14) 0.42804(14) 0.59105(8) 0.0140(3) Uani 1 1 d . . . . .
C28 C 1.15175(15) 0.78232(15) 0.65949(9) 0.0160(3) Uani 1 1 d . . . . .
H28 H 1.101524 0.834114 0.628413 0.019 Uiso 1 1 calc R U . . .
C14 C 0.79243(14) 0.30301(15) 0.61678(8) 0.0146(3) Uani 1 1 d . . . . .
C15 C 0.82670(14) 0.18289(14) 0.60001(8) 0.0133(3) Uani 1 1 d . . . . .
C6 C 0.12965(15) 0.38520(17) 0.57489(10) 0.0212(3) Uani 1 1 d . . . . .
H6A H 0.073331 0.442474 0.593387 0.032 Uiso 1 1 calc R U . . .
H6B H 0.121029 0.308279 0.598057 0.032 Uiso 1 1 calc R U . . .
H6C H 0.108812 0.376965 0.522713 0.032 Uiso 1 1 calc R U . . .
C22 C 0.97217(15) 0.64690(14) 0.66316(9) 0.0146(3) Uani 1 1 d . . . . .
C26 C 1.34992(15) 0.73706(18) 0.72678(10) 0.0221(4) Uani 1 1 d . . . . .
H26 H 1.433484 0.758455 0.742316 0.026 Uiso 1 1 calc R U . . .
C12 C 0.51584(16) 1.10283(14) 0.63222(9) 0.0167(3) Uani 1 1 d . . . . .
H12A H 0.575342 1.148396 0.607711 0.025 Uiso 1 1 calc R U . . .
H12B H 0.515276 1.132849 0.681345 0.025 Uiso 1 1 calc R U . . .
H12C H 0.432693 1.110894 0.605862 0.025 Uiso 1 1 calc R U . . .
C17 C 0.83507(17) 0.02607(16) 0.51188(10) 0.0204(3) Uani 1 1 d . . . . .
H17 H 0.823107 0.000409 0.463186 0.025 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 N2 2.0834(13) . ?
Pt1 N1 2.0899(13) . ?
Pt1 C13 1.9699(17) . ?
Pt1 C21 1.9509(16) . ?
S1 C1 1.7767(15) . ?
S1 C7 1.7697(15) . ?
N2 C11 1.3515(19) . ?
N2 C7 1.3490(19) . ?
N1 C1 1.3519(18) . ?
N1 C5 1.3490(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(2) . ?
C19 C18 1.390(3) . ?
C13 C14 1.188(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.386(2) . ?
C2 C3 1.396(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(2) . ?
C24 C23 1.402(2) . ?
C21 C22 1.203(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.389(2) . ?
C8 C9 1.395(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C4 C3 1.395(2) . ?
C20 H20 0.9500 . ?
C20 C15 1.402(2) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.395(2) . ?
C23 C28 1.401(2) . ?
C23 C22 1.444(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.405(2) . ?
C16 C17 1.388(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C27 C26 1.392(3) . ?
C9 C12 1.501(2) . ?
C3 C6 1.506(2) . ?
C28 H28 0.9500 . ?
C14 C15 1.450(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C26 H26 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N1 88.03(5) . . ?
C13 Pt1 N2 177.73(5) . . ?
C13 Pt1 N1 92.10(6) . . ?
C21 Pt1 N2 91.49(6) . . ?
C21 Pt1 N1 178.89(6) . . ?
C21 Pt1 C13 88.42(6) . . ?
C7 S1 C1 101.28(7) . . ?
C11 N2 Pt1 122.06(10) . . ?
C7 N2 Pt1 120.51(10) . . ?
C7 N2 C11 117.41(13) . . ?
C1 N1 Pt1 120.99(10) . . ?
C5 N1 Pt1 121.62(10) . . ?
C5 N1 C1 117.39(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.52(16) . . ?
C14 C13 Pt1 176.07(14) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.84(14) . . ?
C3 C2 H2 120.1 . . ?
N1 C1 S1 118.73(11) . . ?
N1 C1 C2 122.78(14) . . ?
C2 C1 S1 118.27(11) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 120.91(16) . . ?
C23 C24 H24 119.5 . . ?
C22 C21 Pt1 177.73(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.01(16) . . ?
C26 C25 H25 120.0 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.85(14) . . ?
C9 C8 H8 120.1 . . ?
N2 C11 H11 118.6 . . ?
N2 C11 C10 122.80(14) . . ?
C10 C11 H11 118.6 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.02(14) . . ?
C3 C4 H4 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C15 120.59(16) . . ?
C15 C20 H20 119.7 . . ?
N1 C5 C4 122.83(14) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.97(14) . . ?
C9 C10 H10 120.0 . . ?
C24 C23 C22 120.11(15) . . ?
C28 C23 C24 118.31(15) . . ?
C28 C23 C22 121.57(14) . . ?
N2 C7 S1 119.51(11) . . ?
N2 C7 C8 122.62(13) . . ?
C8 C7 S1 117.86(11) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.26(16) . . ?
C17 C18 H18 120.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.79(16) . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.74(17) . . ?
C26 C27 H27 119.6 . . ?
C8 C9 C12 121.32(14) . . ?
C10 C9 C8 117.07(14) . . ?
C10 C9 C12 121.60(14) . . ?
C2 C3 C6 120.49(15) . . ?
C4 C3 C2 117.07(14) . . ?
C4 C3 C6 122.44(15) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.57(16) . . ?
C27 C28 H28 119.7 . . ?
C13 C14 C15 174.01(16) . . ?
C20 C15 C16 118.15(15) . . ?
C20 C15 C14 121.82(14) . . ?
C16 C15 C14 120.00(14) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C22 C23 175.58(17) . . ?
C25 C26 C27 119.43(16) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.65(16) . . ?
C16 C17 H17 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C11 C10 176.41(12) . . . . ?
Pt1 N2 C7 S1 5.24(16) . . . . ?
Pt1 N2 C7 C8 -173.48(11) . . . . ?
Pt1 N1 C1 S1 3.29(16) . . . . ?
Pt1 N1 C1 C2 177.90(11) . . . . ?
Pt1 N1 C5 C4 -177.76(11) . . . . ?
N2 C11 C10 C9 -2.7(2) . . . . ?
C19 C20 C15 C16 -1.9(2) . . . . ?
C19 C20 C15 C14 175.83(15) . . . . ?
C19 C18 C17 C16 -1.4(3) . . . . ?
C1 S1 C7 N2 52.48(13) . . . . ?
C1 S1 C7 C8 -128.74(12) . . . . ?
C1 N1 C5 C4 2.1(2) . . . . ?
C1 C2 C3 C4 2.0(2) . . . . ?
C1 C2 C3 C6 -178.36(15) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24 C23 C28 C27 -1.5(2) . . . . ?
C25 C24 C23 C28 1.7(2) . . . . ?
C25 C24 C23 C22 -177.51(15) . . . . ?
C11 N2 C7 S1 -176.12(11) . . . . ?
C11 N2 C7 C8 5.2(2) . . . . ?
C11 C10 C9 C8 4.6(2) . . . . ?
C11 C10 C9 C12 -176.58(15) . . . . ?
C20 C19 C18 C17 1.4(3) . . . . ?
C5 N1 C1 S1 -176.61(11) . . . . ?
C5 N1 C1 C2 -2.0(2) . . . . ?
C5 C4 C3 C2 -1.9(2) . . . . ?
C5 C4 C3 C6 178.49(15) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C7 S1 C1 N1 -57.29(13) . . . . ?
C7 S1 C1 C2 127.85(12) . . . . ?
C7 N2 C11 C10 -2.2(2) . . . . ?
C7 C8 C9 C10 -1.8(2) . . . . ?
C7 C8 C9 C12 179.37(14) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
C9 C8 C7 S1 178.07(11) . . . . ?
C9 C8 C7 N2 -3.2(2) . . . . ?
C3 C2 C1 S1 174.57(12) . . . . ?
C3 C2 C1 N1 -0.1(2) . . . . ?
C3 C4 C5 N1 -0.2(2) . . . . ?
C28 C27 C26 C25 1.4(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C22 C23 C28 C27 177.71(15) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C17 C16 C15 C20 1.9(2) . . . . ?
C17 C16 C15 C14 -175.79(16) . . . . ?

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

data_mo_mw542_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2393602'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C26H18N2OPtS
_chemical_formula_moiety         'C26 H18 N2 O Pt S'
_chemical_formula_sum            'C26 H18 N2 O Pt S'
_chemical_formula_weight         601.57
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9676(5)
_cell_length_b                   11.9940(7)
_cell_length_c                   12.5963(7)
_cell_angle_alpha                117.4240(10)
_cell_angle_beta                 97.964(2)
_cell_angle_gamma                90.392(2)
_cell_volume                     1054.74(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.94
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    6.772
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0799 before and 0.0417 after correction.
 The Ratio of minimum to maximum transmission is 0.79.

Final HKLF 4 output contains 118301 reflections, Rint = 0.0455
 (53169 with I > 3sig(I), Rint = 0.0342)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            7532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.319
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6910
_reflns_number_total             7532
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+0.6796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C5(H5), C10(H10), C14(H14), C2(H2), C24(H24), C4(H4), C8(H8),
 C22(H22), C23(H23), C18(H18), C3(H3), C17(H17), C26(H26), C15(H15), C16(H16),
 C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.50929(2) 0.41070(2) 0.75606(2) 0.01158(2) Uani 1 1 d . . . . .
S1 S 0.82057(6) 0.51726(5) 0.68032(4) 0.01489(8) Uani 1 1 d . . . . .
N2 N 0.7217(2) 0.52211(15) 0.87707(15) 0.0134(3) Uani 1 1 d . . . . .
O1 O 0.95117(18) 0.59462(17) 0.66348(15) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.48373(19) 0.53958(15) 0.68801(14) 0.0127(3) Uani 1 1 d . . . . .
C1 C 0.6210(2) 0.58239(18) 0.66186(17) 0.0136(3) Uani 1 1 d . . . . .
C6 C 0.8374(2) 0.57496(18) 0.84192(17) 0.0138(3) Uani 1 1 d . . . . .
C9 C 0.8660(3) 0.6415(2) 1.08072(19) 0.0193(4) Uani 1 1 d . . . . .
H9 H 0.873416 0.663510 1.164059 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5430(2) 0.28912(19) 0.81841(18) 0.0154(3) Uani 1 1 d . . . . .
C13 C 0.0068(2) 0.18124(18) 0.52981(18) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.9703(2) 0.6602(2) 0.91936(19) 0.0179(4) Uani 1 1 d . . . . .
H7 H 1.050023 0.693919 0.890018 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2991(2) 0.31392(19) 0.65253(17) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.3323(2) 0.58115(19) 0.66582(18) 0.0166(4) Uani 1 1 d . . . . .
H5 H 0.233775 0.552395 0.683663 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7376(2) 0.55530(19) 0.99608(17) 0.0157(3) Uani 1 1 d . . . . .
H10 H 0.658137 0.518370 1.022783 0.019 Uiso 1 1 calc R U . . .
C14 C -0.1289(2) 0.18098(19) 0.58994(18) 0.0172(4) Uani 1 1 d . . . . .
H14 H -0.120826 0.236821 0.674068 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6159(3) 0.66353(19) 0.61151(18) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.715777 0.689578 0.592794 0.021 Uiso 1 1 calc R U . . .
C24 C 0.7677(3) -0.0212(2) 1.0047(2) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.815369 -0.073117 1.037725 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6314(2) 0.13382(18) 0.90815(18) 0.0149(3) Uani 1 1 d . . . . .
C4 C 0.3167(3) 0.6644(2) 0.61785(18) 0.0198(4) Uani 1 1 d . . . . .
H4 H 0.209006 0.693385 0.604487 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5746(2) 0.21768(19) 0.86007(18) 0.0166(4) Uani 1 1 d . . . . .
C8 C 0.9836(3) 0.6953(2) 1.04290(19) 0.0206(4) Uani 1 1 d . . . . .
H8 H 1.071872 0.755009 1.099885 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7020(3) 0.0225(2) 0.83605(19) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.702986 -0.001247 0.753049 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7706(3) -0.0537(2) 0.8840(2) 0.0232(4) Uani 1 1 d . . . . .
H23 H 0.819649 -0.128255 0.834208 0.028 Uiso 1 1 calc R U . . .
C18 C -0.0113(3) 0.1003(2) 0.40495(19) 0.0196(4) Uani 1 1 d . . . . .
H18 H 0.077316 0.100461 0.361687 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4594(3) 0.70552(19) 0.58933(19) 0.0206(4) Uani 1 1 d . . . . .
H3 H 0.449907 0.761596 0.555108 0.025 Uiso 1 1 calc R U . . .
C17 C -0.1574(3) 0.0199(2) 0.3439(2) 0.0231(4) Uani 1 1 d . . . . .
H17 H -0.167726 -0.034447 0.259254 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6274(3) 0.1647(2) 1.02981(18) 0.0186(4) Uani 1 1 d . . . . .
H26 H 0.578304 0.239097 1.080073 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1632(3) 0.25771(19) 0.59537(18) 0.0167(4) Uani 1 1 d . . . . .
C15 C -0.2748(3) 0.1005(2) 0.5285(2) 0.0209(4) Uani 1 1 d . . . . .
H15 H -0.365387 0.101465 0.570564 0.025 Uiso 1 1 calc R U . . .
C16 C -0.2880(3) 0.0181(2) 0.4049(2) 0.0224(4) Uani 1 1 d . . . . .
H16 H -0.386112 -0.038786 0.362983 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6947(3) 0.0874(2) 1.0770(2) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.690912 0.108990 1.159258 0.027 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 N2 2.0858(16) . ?
Pt1 N1 2.0839(16) . ?
Pt1 C19 1.954(2) . ?
Pt1 C11 1.9559(19) . ?
S1 O1 1.4893(15) . ?
S1 C1 1.8093(19) . ?
S1 C6 1.807(2) . ?
N2 C6 1.346(2) . ?
N2 C10 1.349(2) . ?
N1 C1 1.348(2) . ?
N1 C5 1.351(2) . ?
C1 C2 1.383(3) . ?
C6 C7 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C9 C8 1.385(3) . ?
C19 C20 1.206(3) . ?
C13 C14 1.404(3) . ?
C13 C18 1.402(3) . ?
C13 C12 1.442(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(3) . ?
C11 C12 1.213(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(3) . ?
C24 C25 1.389(3) . ?
C21 C20 1.440(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.406(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(3) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N2 88.88(6) . . ?
C19 Pt1 N2 89.77(7) . . ?
C19 Pt1 N1 177.61(7) . . ?
C19 Pt1 C11 90.31(8) . . ?
C11 Pt1 N2 175.43(7) . . ?
C11 Pt1 N1 91.19(7) . . ?
O1 S1 C1 105.35(9) . . ?
O1 S1 C6 106.13(9) . . ?
C6 S1 C1 96.06(9) . . ?
C6 N2 Pt1 121.18(13) . . ?
C6 N2 C10 117.48(16) . . ?
C10 N2 Pt1 120.92(13) . . ?
C1 N1 Pt1 119.90(13) . . ?
C1 N1 C5 117.55(17) . . ?
C5 N1 Pt1 122.54(13) . . ?
N1 C1 S1 117.49(14) . . ?
N1 C1 C2 124.23(18) . . ?
C2 C1 S1 118.00(14) . . ?
N2 C6 S1 115.54(14) . . ?
N2 C6 C7 124.32(18) . . ?
C7 C6 S1 119.95(15) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.51(19) . . ?
C20 C19 Pt1 175.67(17) . . ?
C14 C13 C12 121.06(18) . . ?
C18 C13 C14 118.01(18) . . ?
C18 C13 C12 120.86(18) . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.54(18) . . ?
C8 C7 H7 121.2 . . ?
C12 C11 Pt1 175.45(18) . . ?
N1 C5 H5 119.1 . . ?
N1 C5 C4 121.88(19) . . ?
C4 C5 H5 119.1 . . ?
N2 C10 C9 122.18(18) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.12(19) . . ?
C15 C14 H14 119.4 . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.52(19) . . ?
C3 C2 H2 121.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C22 C21 C20 120.31(18) . . ?
C22 C21 C26 118.27(18) . . ?
C26 C21 C20 121.31(18) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.64(19) . . ?
C3 C4 H4 120.2 . . ?
C19 C20 C21 173.7(2) . . ?
C9 C8 C7 118.95(19) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.96(19) . . ?
C23 C22 H22 119.5 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C2 C3 C4 119.15(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.50(19) . . ?
C25 C26 H26 119.8 . . ?
C11 C12 C13 174.5(2) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.60(19) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C6 S1 -12.4(2) . . . . ?
Pt1 N2 C6 C7 172.68(15) . . . . ?
Pt1 N2 C10 C9 -171.89(16) . . . . ?
Pt1 N1 C1 S1 3.3(2) . . . . ?
Pt1 N1 C1 C2 177.05(15) . . . . ?
Pt1 N1 C5 C4 -178.40(15) . . . . ?
S1 C1 C2 C3 175.27(15) . . . . ?
S1 C6 C7 C8 -175.80(16) . . . . ?
N2 C6 C7 C8 -1.1(3) . . . . ?
O1 S1 C1 N1 -171.72(15) . . . . ?
O1 S1 C1 C2 14.15(18) . . . . ?
O1 S1 C6 N2 175.95(14) . . . . ?
O1 S1 C6 C7 -8.85(19) . . . . ?
N1 C1 C2 C3 1.6(3) . . . . ?
N1 C5 C4 C3 1.1(3) . . . . ?
C1 S1 C6 N2 68.03(16) . . . . ?
C1 S1 C6 C7 -116.77(17) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C6 S1 C1 N1 -63.13(16) . . . . ?
C6 S1 C1 C2 122.73(16) . . . . ?
C6 N2 C10 C9 0.8(3) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C18 C17 C16 0.1(3) . . . . ?
C5 N1 C1 S1 -175.24(14) . . . . ?
C5 N1 C1 C2 -1.5(3) . . . . ?
C5 C4 C3 C2 -1.0(3) . . . . ?
C10 N2 C6 S1 175.01(14) . . . . ?
C10 N2 C6 C7 0.0(3) . . . . ?
C10 C9 C8 C7 -0.5(3) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C21 C26 C25 C24 0.3(3) . . . . ?
C20 C21 C22 C23 174.4(2) . . . . ?
C20 C21 C26 C25 -175.01(19) . . . . ?
C8 C9 C10 N2 -0.5(3) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C18 C13 C14 C15 1.8(3) . . . . ?
C18 C17 C16 C15 1.8(3) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
C12 C13 C14 C15 -175.14(19) . . . . ?
C12 C13 C18 C17 175.1(2) . . . . ?
C25 C24 C23 C22 0.4(3) . . . . ?

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

data_mw556
_database_code_depnum_ccdc_archive 'CCDC 2393605'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O2 Pt S, C2 H4 Cl2'
_chemical_formula_sum            'C30 H26 Cl2 N2 O2 Pt S'
_chemical_formula_weight         744.58
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5828(8)
_cell_length_b                   26.522(2)
_cell_length_c                   9.9870(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.343(2)
_cell_angle_gamma                90
_cell_volume                     2765.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    5.373
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.7909.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            83311
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         1.536
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7190
_reflns_number_total             8435
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+3.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C8(H8), C4(H4), C2(H2), C20(H20), C10(H10), C24(H24),
 C17(H17), C25(H25), C27(H27), C28(H28), C16(H16), C26(H26), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.60600(2) 0.41824(2) 0.50110(2) 0.00916(2) Uani 1 1 d . . . . .
S1 S 0.87141(5) 0.37422(2) 0.41586(5) 0.01042(10) Uani 1 1 d . . . . .
Cl1 Cl 0.86570(7) 0.32069(3) 0.91491(7) 0.02965(14) Uani 1 1 d . . . . .
Cl2 Cl 0.75578(8) 0.42734(2) 1.03850(7) 0.03390(16) Uani 1 1 d . . . . .
O2 O 0.97675(15) 0.35860(6) 0.35132(16) 0.0150(3) Uani 1 1 d . . . . .
O1 O 0.87695(15) 0.36496(6) 0.55819(16) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.74129(17) 0.46039(6) 0.41941(18) 0.0101(3) Uani 1 1 d . . . . .
N1 N 0.61690(17) 0.36275(6) 0.35273(18) 0.0101(3) Uani 1 1 d . . . . .
C13 C 0.4778(2) 0.37937(7) 0.5776(2) 0.0113(4) Uani 1 1 d . . . . .
C11 C 0.7238(2) 0.51035(8) 0.3963(2) 0.0135(4) Uani 1 1 d . . . . .
H11 H 0.651973 0.526497 0.423641 0.016 Uiso 1 1 calc R U . . .
C5 C 0.5111(2) 0.34174(8) 0.2814(2) 0.0123(4) Uani 1 1 d . . . . .
H5 H 0.429546 0.353235 0.296415 0.015 Uiso 1 1 calc R U . . .
C21 C 0.6098(2) 0.47019(8) 0.6394(2) 0.0119(4) Uani 1 1 d . . . . .
C3 C 0.6340(2) 0.28532(8) 0.1631(2) 0.0127(4) Uani 1 1 d . . . . .
C22 C 0.6286(2) 0.50461(8) 0.7187(2) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.9318(2) 0.46525(8) 0.3164(2) 0.0135(4) Uani 1 1 d . . . . .
H8 H 1.003055 0.448259 0.290476 0.016 Uiso 1 1 calc R U . . .
C4 C 0.5169(2) 0.30389(8) 0.1866(2) 0.0141(4) Uani 1 1 d . . . . .
H4 H 0.439859 0.290534 0.137277 0.017 Uiso 1 1 calc R U . . .
C9 C 0.9125(2) 0.51670(8) 0.2896(2) 0.0153(4) Uani 1 1 d . . . . .
C23 C 0.6682(2) 0.54652(8) 0.8079(2) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.7439(2) 0.30817(7) 0.2341(2) 0.0119(4) Uani 1 1 d . . . . .
H2 H 0.826615 0.297819 0.219935 0.014 Uiso 1 1 calc R U . . .
C15 C 0.3184(2) 0.32028(7) 0.6840(2) 0.0117(4) Uani 1 1 d . . . . .
C20 C 0.3656(2) 0.29017(8) 0.7966(2) 0.0150(4) Uani 1 1 d . . . . .
H20 H 0.452999 0.292956 0.836857 0.018 Uiso 1 1 calc R U . . .
C1 C 0.7298(2) 0.34602(7) 0.3251(2) 0.0101(4) Uani 1 1 d . . . . .
C10 C 0.8080(2) 0.53870(8) 0.3337(2) 0.0149(4) Uani 1 1 d . . . . .
H10 H 0.793532 0.573858 0.320974 0.018 Uiso 1 1 calc R U . . .
C24 C 0.6203(2) 0.55446(8) 0.9283(2) 0.0180(5) Uani 1 1 d . . . . .
H24 H 0.555013 0.533017 0.951028 0.022 Uiso 1 1 calc R U . . .
C7 C 0.8457(2) 0.43963(8) 0.3809(2) 0.0109(4) Uani 1 1 d . . . . .
C17 C 0.1098(2) 0.28276(9) 0.6845(3) 0.0213(5) Uani 1 1 d . . . . .
H17 H 0.021532 0.280647 0.646966 0.026 Uiso 1 1 calc R U . . .
C25 C 0.6670(2) 0.59342(9) 1.0152(3) 0.0200(5) Uani 1 1 d . . . . .
H25 H 0.633402 0.598439 1.096757 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4023(2) 0.35381(8) 0.6257(2) 0.0121(4) Uani 1 1 d . . . . .
C27 C 0.8088(2) 0.61881(9) 0.8631(3) 0.0195(5) Uani 1 1 d . . . . .
H27 H 0.873069 0.640773 0.840479 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7607(2) 0.58009(9) 0.7747(2) 0.0162(4) Uani 1 1 d . . . . .
H28 H 0.791113 0.576407 0.690766 0.019 Uiso 1 1 calc R U . . .
C12 C 1.0005(3) 0.54546(9) 0.2138(3) 0.0239(5) Uani 1 1 d . . . . .
H12A H 1.088936 0.534446 0.243963 0.036 Uiso 1 1 calc R U . . .
H12B H 0.993397 0.581602 0.231562 0.036 Uiso 1 1 calc R U . . .
H12C H 0.976670 0.539106 0.116276 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1882(2) 0.31616(8) 0.6292(2) 0.0162(5) Uani 1 1 d . . . . .
H16 H 0.153414 0.336374 0.553639 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6442(2) 0.24291(8) 0.0652(2) 0.0178(5) Uani 1 1 d . . . . .
H6A H 0.570707 0.220254 0.062873 0.027 Uiso 1 1 calc R U . . .
H6B H 0.723555 0.224106 0.094718 0.027 Uiso 1 1 calc R U . . .
H6C H 0.644966 0.256751 -0.025617 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7623(2) 0.62506(9) 0.9840(3) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.795703 0.650971 1.045388 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7464(2) 0.36210(10) 0.8262(3) 0.0211(5) Uani 1 1 d . . . . .
H29A H 0.789482 0.388482 0.779824 0.025 Uiso 1 1 calc R U . . .
H29B H 0.690519 0.342572 0.755510 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1585(2) 0.25247(9) 0.7938(3) 0.0193(5) Uani 1 1 d . . . . .
H18 H 0.104546 0.229226 0.829869 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2871(2) 0.25647(8) 0.8500(2) 0.0179(5) Uani 1 1 d . . . . .
H19 H 0.321263 0.236021 0.925285 0.021 Uiso 1 1 calc R U . . .
C30 C 0.6648(2) 0.38702(9) 0.9161(2) 0.0199(5) Uani 1 1 d . . . . .
H30A H 0.622338 0.360808 0.963608 0.024 Uiso 1 1 calc R U . . .
H30B H 0.597226 0.407026 0.859601 0.024 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 N2 2.0844(18) . ?
Pt1 N1 2.1048(18) . ?
Pt1 C13 1.956(2) . ?
Pt1 C21 1.947(2) . ?
S1 O2 1.4364(16) . ?
S1 O1 1.4343(17) . ?
S1 C1 1.785(2) . ?
S1 C7 1.782(2) . ?
Cl1 C29 1.795(3) . ?
Cl2 C30 1.784(2) . ?
N2 C11 1.353(3) . ?
N2 C7 1.345(3) . ?
N1 C5 1.347(3) . ?
N1 C1 1.344(3) . ?
C13 C14 1.206(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(3) . ?
C21 C22 1.204(3) . ?
C3 C4 1.389(3) . ?
C3 C2 1.398(3) . ?
C3 C6 1.506(3) . ?
C22 C23 1.444(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C8 C7 1.377(3) . ?
C4 H4 0.9500 . ?
C9 C10 1.384(3) . ?
C9 C12 1.501(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.402(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.378(3) . ?
C15 C20 1.403(3) . ?
C15 C14 1.444(3) . ?
C15 C16 1.401(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(3) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(3) . ?
C17 C18 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(3) . ?
C27 C26 1.386(4) . ?
C28 H28 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C26 H26 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.497(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N1 88.85(7) . . ?
C13 Pt1 N2 179.33(8) . . ?
C13 Pt1 N1 91.57(8) . . ?
C21 Pt1 N2 87.80(8) . . ?
C21 Pt1 N1 175.68(8) . . ?
C21 Pt1 C13 91.81(9) . . ?
O2 S1 C1 107.47(10) . . ?
O2 S1 C7 107.33(10) . . ?
O1 S1 O2 119.05(10) . . ?
O1 S1 C1 109.10(10) . . ?
O1 S1 C7 109.94(10) . . ?
C7 S1 C1 102.69(10) . . ?
C11 N2 Pt1 120.55(15) . . ?
C7 N2 Pt1 122.72(14) . . ?
C7 N2 C11 116.65(19) . . ?
C5 N1 Pt1 121.74(15) . . ?
C1 N1 Pt1 121.81(14) . . ?
C1 N1 C5 116.44(18) . . ?
C14 C13 Pt1 177.30(19) . . ?
N2 C11 H11 119.1 . . ?
N2 C11 C10 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.4(2) . . ?
C4 C5 H5 118.8 . . ?
C22 C21 Pt1 170.3(2) . . ?
C4 C3 C2 116.9(2) . . ?
C4 C3 C6 122.3(2) . . ?
C2 C3 C6 120.8(2) . . ?
C21 C22 C23 172.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(2) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C8 C9 C12 120.6(2) . . ?
C10 C9 C8 116.7(2) . . ?
C10 C9 C12 122.7(2) . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 C28 118.3(2) . . ?
C28 C23 C22 119.1(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.6 . . ?
C20 C15 C14 120.7(2) . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C14 121.3(2) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
N1 C1 S1 117.30(15) . . ?
N1 C1 C2 124.8(2) . . ?
C2 C1 S1 117.92(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
N2 C7 S1 116.68(16) . . ?
N2 C7 C8 124.62(19) . . ?
C8 C7 S1 118.70(17) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.9(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C13 C14 C15 175.9(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(2) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
Cl1 C29 H29A 108.8 . . ?
Cl1 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 Cl1 113.69(18) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
Cl2 C30 H30A 109.2 . . ?
Cl2 C30 H30B 109.2 . . ?
C29 C30 Cl2 112.10(18) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C11 C10 -175.66(17) . . . . ?
Pt1 N2 C7 S1 -5.1(2) . . . . ?
Pt1 N2 C7 C8 174.38(17) . . . . ?
Pt1 N1 C5 C4 -177.71(16) . . . . ?
Pt1 N1 C1 S1 -2.0(2) . . . . ?
Pt1 N1 C1 C2 176.76(16) . . . . ?
Cl1 C29 C30 Cl2 63.3(2) . . . . ?
O2 S1 C1 N1 -168.23(15) . . . . ?
O2 S1 C1 C2 12.96(19) . . . . ?
O2 S1 C7 N2 172.58(16) . . . . ?
O2 S1 C7 C8 -6.9(2) . . . . ?
O1 S1 C1 N1 61.40(18) . . . . ?
O1 S1 C1 C2 -117.41(17) . . . . ?
O1 S1 C7 N2 -56.56(19) . . . . ?
O1 S1 C7 C8 123.97(18) . . . . ?
N2 C11 C10 C9 1.3(4) . . . . ?
N1 C5 C4 C3 1.1(3) . . . . ?
C11 N2 C7 S1 178.20(16) . . . . ?
C11 N2 C7 C8 -2.4(3) . . . . ?
C5 N1 C1 S1 178.72(15) . . . . ?
C5 N1 C1 C2 -2.6(3) . . . . ?
C3 C2 C1 S1 179.40(16) . . . . ?
C3 C2 C1 N1 0.7(3) . . . . ?
C22 C23 C24 C25 175.9(2) . . . . ?
C22 C23 C28 C27 -175.1(2) . . . . ?
C8 C9 C10 C11 -2.6(3) . . . . ?
C4 C3 C2 C1 2.1(3) . . . . ?
C9 C8 C7 S1 -179.55(17) . . . . ?
C9 C8 C7 N2 1.0(3) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C2 C3 C4 C5 -3.0(3) . . . . ?
C15 C20 C19 C18 -1.0(3) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
C1 S1 C7 N2 59.45(18) . . . . ?
C1 S1 C7 C8 -120.02(18) . . . . ?
C1 N1 C5 C4 1.6(3) . . . . ?
C24 C23 C28 C27 3.4(3) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C7 S1 C1 N1 -55.21(18) . . . . ?
C7 S1 C1 C2 125.98(17) . . . . ?
C7 N2 C11 C10 1.2(3) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C7 C8 C9 C12 -177.1(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C14 C15 C20 C19 -177.4(2) . . . . ?
C14 C15 C16 C17 178.3(2) . . . . ?
C28 C23 C24 C25 -2.6(3) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C12 C9 C10 C11 176.0(2) . . . . ?
C16 C15 C20 C19 1.6(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C6 C3 C4 C5 177.5(2) . . . . ?
C6 C3 C2 C1 -178.4(2) . . . . ?
C26 C27 C28 C23 -1.6(4) . . . . ?
C18 C17 C16 C15 -0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_mo_mw550_0m
_database_code_depnum_ccdc_archive 'CCDC 2393604'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O Pt S'
_chemical_formula_sum            'C28 H22 N2 O Pt S'
_chemical_formula_weight         629.62
_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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2869(7)
_cell_length_b                   12.7332(9)
_cell_length_c                   21.2615(15)
_cell_angle_alpha                89.275(2)
_cell_angle_beta                 82.262(2)
_cell_angle_gamma                71.515(2)
_cell_volume                     2361.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.7461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.667
_diffrn_reflns_theta_min         0.967
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12825
_reflns_number_total             14535
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         14535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+3.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C30(H30), C8(H8), C47(H47), C2(H2), C18(H18), C32(H32), C4(H4),
 C39(H39), C5(H5), C46(H46), C38(H38), C19(H19), C44(H44), C10(H10), C33(H33),
 C36(H36), C16(H16), C20(H20), C45(H45), C17(H17), C52(H52), C28(H28), C25(H25),
  C26(H26), C11(H11), C24(H24), C27(H27), C55(H55), C54(H54), C56(H56), C53(H53)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.79944(2) 0.54589(2) 0.59526(2) 0.01157(2) Uani 1 1 d . . . . .
Pt2 Pt 0.59522(2) 1.00116(2) 0.09896(2) 0.01100(2) Uani 1 1 d . . . . .
S2 S 0.85706(7) 1.09224(5) 0.14158(3) 0.01457(10) Uani 1 1 d . . . . .
S1 S 0.43232(6) 0.64565(5) 0.61087(3) 0.01555(11) Uani 1 1 d . . . . .
O2 O 0.9589(2) 1.15641(15) 0.15527(8) 0.0206(4) Uani 1 1 d . . . . .
O1 O 0.2679(2) 0.70946(17) 0.61119(9) 0.0241(4) Uani 1 1 d . . . . .
N1 N 0.6756(2) 0.70547(16) 0.63120(9) 0.0131(4) Uani 1 1 d . . . . .
N4 N 0.5493(2) 1.14511(16) 0.15388(9) 0.0135(4) Uani 1 1 d . . . . .
N3 N 0.7461(2) 1.05735(15) 0.03637(9) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.6731(2) 0.57838(15) 0.51925(9) 0.0120(3) Uani 1 1 d . . . . .
C48 C 0.5246(3) 0.6632(2) -0.03046(11) 0.0162(4) Uani 1 1 d . . . . .
H48 H 0.426736 0.712351 -0.013697 0.019 Uiso 1 1 calc R U . . .
C31 C 0.9192(2) 1.16177(18) -0.04550(11) 0.0135(4) Uani 1 1 d . . . . .
C29 C 0.8409(2) 1.10550(18) 0.05768(10) 0.0121(4) Uani 1 1 d . . . . .
C30 C 0.9289(3) 1.15741(18) 0.01991(11) 0.0138(4) Uani 1 1 d . . . . .
H30 H 0.994484 1.189414 0.037680 0.017 Uiso 1 1 calc R U . . .
C21 C 0.9146(3) 0.39795(19) 0.55951(11) 0.0144(4) Uani 1 1 d . . . . .
C42 C 0.6456(3) 0.78861(19) 0.01291(11) 0.0150(4) Uani 1 1 d . . . . .
C8 C 0.4304(3) 0.66402(19) 0.48129(11) 0.0142(4) Uani 1 1 d . . . . .
H8 H 0.322820 0.698412 0.491010 0.017 Uiso 1 1 calc R U . . .
C43 C 0.6569(3) 0.68961(19) -0.02263(11) 0.0154(4) Uani 1 1 d . . . . .
C47 C 0.5350(3) 0.5664(2) -0.06233(12) 0.0202(5) Uani 1 1 d . . . . .
H47 H 0.444319 0.550153 -0.067831 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5207(2) 0.62965(18) 0.52881(10) 0.0127(4) Uani 1 1 d . . . . .
C13 C 0.9232(2) 0.51704(18) 0.66539(11) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.5228(3) 0.74409(19) 0.63272(10) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.4318(3) 0.8497(2) 0.65265(12) 0.0198(5) Uani 1 1 d . . . . .
H2 H 0.323983 0.871994 0.652770 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9879(3) 0.3083(2) 0.53616(11) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.9996(3) 0.5007(2) 0.70808(11) 0.0156(4) Uani 1 1 d . . . . .
C34 C 1.0092(3) 1.2173(2) -0.09013(12) 0.0180(5) Uani 1 1 d . . . . .
H34A H 1.034438 1.273279 -0.066608 0.027 Uiso 1 1 calc R U . . .
H34B H 0.948101 1.252881 -0.123257 0.027 Uiso 1 1 calc R U . . .
H34C H 1.104007 1.161915 -0.109725 0.027 Uiso 1 1 calc R U . . .
C23 C 1.0811(3) 0.1986(2) 0.51358(11) 0.0173(4) Uani 1 1 d . . . . .
C37 C 0.4926(3) 1.35077(19) 0.21526(11) 0.0176(5) Uani 1 1 d . . . . .
C35 C 0.6628(3) 1.18190(19) 0.16639(10) 0.0138(4) Uani 1 1 d . . . . .
C18 C 1.2636(3) 0.4204(3) 0.86119(13) 0.0253(6) Uani 1 1 d . . . . .
H18 H 1.320647 0.402234 0.895906 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8238(3) 1.10949(19) -0.06780(11) 0.0146(4) Uani 1 1 d . . . . .
H32 H 0.816136 1.109113 -0.111894 0.017 Uiso 1 1 calc R U . . .
C4 C 0.6601(3) 0.8834(2) 0.67192(12) 0.0224(5) Uani 1 1 d . . . . .
H4 H 0.711666 0.930579 0.685848 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4113(3) 0.6849(2) 0.36433(12) 0.0200(5) Uani 1 1 d . . . . .
H12A H 0.480718 0.671739 0.324151 0.030 Uiso 1 1 calc R U . . .
H12B H 0.354954 0.764195 0.370286 0.030 Uiso 1 1 calc R U . . .
H12C H 0.338582 0.643636 0.363360 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4037(3) 1.21105(19) 0.17319(11) 0.0166(4) Uani 1 1 d . . . . .
H39 H 0.320574 1.186726 0.165703 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7433(3) 0.7763(2) 0.65120(12) 0.0185(5) Uani 1 1 d . . . . .
H5 H 0.851200 0.751606 0.650976 0.022 Uiso 1 1 calc R U . . .
C46 C 0.6772(3) 0.4930(2) -0.08629(12) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.684153 0.425694 -0.107219 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3731(3) 1.31302(19) 0.20356(11) 0.0180(5) Uani 1 1 d . . . . .
H38 H 0.269979 1.357460 0.216483 0.022 Uiso 1 1 calc R U . . .
C19 C 1.2684(3) 0.3381(2) 0.81795(14) 0.0249(5) Uani 1 1 d . . . . .
H19 H 1.329696 0.263753 0.822766 0.030 Uiso 1 1 calc R U . . .
C44 C 0.7995(3) 0.6157(2) -0.04809(13) 0.0215(5) Uani 1 1 d . . . . .
H44 H 0.890466 0.632428 -0.043839 0.026 Uiso 1 1 calc R U . . .
C49 C 0.4473(3) 0.95354(19) 0.15680(11) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.6596(3) 0.59136(19) 0.40781(11) 0.0142(4) Uani 1 1 d . . . . .
H10 H 0.711391 0.576410 0.365623 0.017 Uiso 1 1 calc R U . . .
C33 C 0.7405(2) 1.05827(18) -0.02683(11) 0.0137(4) Uani 1 1 d . . . . .
H33 H 0.677411 1.022702 -0.043537 0.016 Uiso 1 1 calc R U . . .
C9 C 0.5022(3) 0.64672(18) 0.41803(11) 0.0140(4) Uani 1 1 d . . . . .
C36 C 0.6416(3) 1.28074(19) 0.19739(11) 0.0165(4) Uani 1 1 d . . . . .
H36 H 0.726955 1.300935 0.206463 0.020 Uiso 1 1 calc R U . . .
C41 C 0.6313(3) 0.86859(19) 0.04535(11) 0.0147(4) Uani 1 1 d . . . . .
C15 C 1.0911(3) 0.4747(2) 0.75951(11) 0.0157(4) Uani 1 1 d . . . . .
C16 C 1.0893(3) 0.5566(2) 0.80339(11) 0.0181(5) Uani 1 1 d . . . . .
H16 H 1.029095 0.631348 0.798877 0.022 Uiso 1 1 calc R U . . .
C20 C 1.1831(3) 0.3649(2) 0.76734(12) 0.0207(5) Uani 1 1 d . . . . .
H20 H 1.187140 0.308340 0.737796 0.025 Uiso 1 1 calc R U . . .
C45 C 0.8090(3) 0.5182(2) -0.07953(13) 0.0252(6) Uani 1 1 d . . . . .
H45 H 0.906386 0.468628 -0.096483 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5022(3) 0.9233(2) 0.67272(12) 0.0233(5) Uani 1 1 d . . . . .
C17 C 1.1755(3) 0.5288(2) 0.85365(12) 0.0226(5) Uani 1 1 d . . . . .
H17 H 1.173650 0.584962 0.883011 0.027 Uiso 1 1 calc R U . . .
C52 C 0.2562(3) 0.7736(2) 0.22689(13) 0.0235(5) Uani 1 1 d . . . . .
H52 H 0.339965 0.723898 0.200388 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0407(3) 0.1407(2) 0.46694(13) 0.0230(5) Uani 1 1 d . . . . .
H28 H 0.951366 0.175223 0.447813 0.028 Uiso 1 1 calc R U . . .
C25 C 1.3041(3) 0.0380(2) 0.52173(14) 0.0318(7) Uani 1 1 d . . . . .
H25 H 1.393762 0.002921 0.540552 0.038 Uiso 1 1 calc R U . . .
C26 C 1.2614(4) -0.0184(2) 0.47567(16) 0.0354(7) Uani 1 1 d . . . . .
H26 H 1.321975 -0.092093 0.462854 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4625(3) 1.4644(2) 0.24393(12) 0.0235(5) Uani 1 1 d . . . . .
H40A H 0.432207 1.520012 0.211815 0.035 Uiso 1 1 calc R U . . .
H40B H 0.555713 1.468817 0.258896 0.035 Uiso 1 1 calc R U . . .
H40C H 0.379819 1.478276 0.279756 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7415(3) 0.55780(19) 0.45861(11) 0.0146(4) Uani 1 1 d . . . . .
H11 H 0.848336 0.519367 0.450381 0.018 Uiso 1 1 calc R U . . .
C24 C 1.2152(3) 0.1458(2) 0.54007(13) 0.0243(5) Uani 1 1 d . . . . .
H24 H 1.245654 0.184484 0.571037 0.029 Uiso 1 1 calc R U . . .
C51 C 0.2397(3) 0.8870(2) 0.22907(11) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.4104(4) 1.0401(2) 0.69453(16) 0.0350(8) Uani 1 1 d . . . . .
H6A H 0.320688 1.065910 0.672020 0.052 Uiso 1 1 calc R U . . .
H6B H 0.474064 1.088314 0.685452 0.052 Uiso 1 1 calc R U . . .
H6C H 0.376517 1.042233 0.740321 0.052 Uiso 1 1 calc R U . . .
C27 C 1.1303(4) 0.0333(2) 0.44852(15) 0.0322(7) Uani 1 1 d . . . . .
H27 H 1.101555 -0.005327 0.416975 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3515(3) 0.9266(2) 0.19083(11) 0.0180(5) Uani 1 1 d . . . . .
C55 C 0.0105(4) 0.9173(3) 0.30470(15) 0.0423(9) Uani 1 1 d . . . . .
H55 H -0.073161 0.966206 0.331652 0.051 Uiso 1 1 calc R U . . .
C54 C 0.0294(4) 0.8055(3) 0.30324(14) 0.0386(8) Uani 1 1 d . . . . .
H54 H -0.040437 0.777598 0.329537 0.046 Uiso 1 1 calc R U . . .
C56 C 0.1125(3) 0.9590(3) 0.26722(14) 0.0321(7) Uani 1 1 d . . . . .
H56 H 0.096327 1.036556 0.267359 0.038 Uiso 1 1 calc R U . . .
C53 C 0.1495(3) 0.7340(3) 0.26366(15) 0.0332(7) Uani 1 1 d . . . . .
H53 H 0.159612 0.657453 0.261445 0.040 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 N1 2.0873(19) . ?
Pt1 N2 2.0843(18) . ?
Pt1 C21 1.952(2) . ?
Pt1 C13 1.964(2) . ?
Pt2 N4 2.0806(18) . ?
Pt2 N3 2.087(2) . ?
Pt2 C49 1.955(2) . ?
Pt2 C41 1.962(2) . ?
S2 O2 1.4887(18) . ?
S2 C29 1.811(2) . ?
S2 C35 1.814(2) . ?
S1 O1 1.4839(18) . ?
S1 C7 1.810(2) . ?
S1 C1 1.811(2) . ?
N1 C1 1.342(3) . ?
N1 C5 1.353(3) . ?
N4 C35 1.339(3) . ?
N4 C39 1.357(3) . ?
N3 C29 1.347(3) . ?
N3 C33 1.351(3) . ?
N2 C7 1.346(3) . ?
N2 C11 1.348(3) . ?
C48 H48 0.9500 . ?
C48 C43 1.403(3) . ?
C48 C47 1.384(3) . ?
C31 C30 1.405(3) . ?
C31 C34 1.497(3) . ?
C31 C32 1.396(3) . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C21 C22 1.201(3) . ?
C42 C43 1.446(3) . ?
C42 C41 1.199(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.378(3) . ?
C8 C9 1.405(3) . ?
C43 C44 1.400(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.388(4) . ?
C13 C14 1.202(3) . ?
C1 C2 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(4) . ?
C22 C23 1.439(3) . ?
C14 C15 1.446(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 C28 1.401(3) . ?
C23 C24 1.403(3) . ?
C37 C38 1.392(4) . ?
C37 C36 1.393(3) . ?
C37 C40 1.504(3) . ?
C35 C36 1.373(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C17 1.384(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C4 C3 1.389(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.496(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(3) . ?
C5 H5 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.386(4) . ?
C38 H38 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(3) . ?
C49 C50 1.202(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.395(3) . ?
C10 C11 1.390(3) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C15 C16 1.403(3) . ?
C15 C20 1.409(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(3) . ?
C20 H20 0.9500 . ?
C45 H45 0.9500 . ?
C3 C6 1.504(4) . ?
C17 H17 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.403(4) . ?
C52 C53 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C25 C24 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C51 C50 1.446(4) . ?
C51 C56 1.403(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C27 H27 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.379(5) . ?
C55 C56 1.385(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.380(5) . ?
C56 H56 0.9500 . ?
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
N2 Pt1 N1 88.15(7) . . ?
C21 Pt1 N1 178.58(8) . . ?
C21 Pt1 N2 90.61(8) . . ?
C21 Pt1 C13 89.37(9) . . ?
C13 Pt1 N1 91.85(8) . . ?
C13 Pt1 N2 178.23(8) . . ?
N4 Pt2 N3 87.98(7) . . ?
C49 Pt2 N4 91.02(8) . . ?
C49 Pt2 N3 177.75(8) . . ?
C49 Pt2 C41 88.78(10) . . ?
C41 Pt2 N4 177.61(8) . . ?
C41 Pt2 N3 92.14(9) . . ?
O2 S2 C29 106.42(11) . . ?
O2 S2 C35 105.87(10) . . ?
C29 S2 C35 94.02(10) . . ?
O1 S1 C7 106.85(10) . . ?
O1 S1 C1 106.01(11) . . ?
C7 S1 C1 94.89(11) . . ?
C1 N1 Pt1 120.38(15) . . ?
C1 N1 C5 116.8(2) . . ?
C5 N1 Pt1 122.78(16) . . ?
C35 N4 Pt2 120.92(15) . . ?
C35 N4 C39 117.11(19) . . ?
C39 N4 Pt2 121.66(16) . . ?
C29 N3 Pt2 121.37(15) . . ?
C29 N3 C33 117.0(2) . . ?
C33 N3 Pt2 121.18(15) . . ?
C7 N2 Pt1 120.83(15) . . ?
C7 N2 C11 117.25(19) . . ?
C11 N2 Pt1 121.69(15) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C43 120.8(2) . . ?
C30 C31 C34 122.2(2) . . ?
C32 C31 C30 117.0(2) . . ?
C32 C31 C34 120.9(2) . . ?
N3 C29 S2 115.56(17) . . ?
N3 C29 C30 124.7(2) . . ?
C30 C29 S2 119.67(16) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 C31 118.3(2) . . ?
C29 C30 H30 120.8 . . ?
C22 C21 Pt1 178.0(2) . . ?
C41 C42 C43 176.0(3) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.1(2) . . ?
C9 C8 H8 121.0 . . ?
C48 C43 C42 120.5(2) . . ?
C44 C43 C48 118.3(2) . . ?
C44 C43 C42 121.2(2) . . ?
C48 C47 H47 119.9 . . ?
C48 C47 C46 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
N2 C7 S1 115.47(16) . . ?
N2 C7 C8 124.8(2) . . ?
C8 C7 S1 119.61(17) . . ?
C14 C13 Pt1 179.1(2) . . ?
N1 C1 S1 116.25(17) . . ?
N1 C1 C2 124.8(2) . . ?
C2 C1 S1 118.85(18) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C21 C22 C23 174.8(3) . . ?
C13 C14 C15 176.8(3) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C23 C22 122.3(2) . . ?
C28 C23 C24 118.4(2) . . ?
C24 C23 C22 119.4(2) . . ?
C38 C37 C36 117.5(2) . . ?
C38 C37 C40 121.4(2) . . ?
C36 C37 C40 121.0(2) . . ?
N4 C35 S2 116.82(16) . . ?
N4 C35 C36 124.6(2) . . ?
C36 C35 S2 118.58(18) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
N4 C39 H39 119.2 . . ?
N4 C39 C38 121.7(2) . . ?
C38 C39 H39 119.2 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.7(2) . . ?
C45 C46 H46 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C50 C49 Pt2 177.2(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
N3 C33 C32 121.8(2) . . ?
N3 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C8 C9 C12 120.7(2) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C12 122.0(2) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 C37 118.6(2) . . ?
C35 C36 H36 120.7 . . ?
C42 C41 Pt2 176.8(2) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 C20 118.2(2) . . ?
C20 C15 C14 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C2 C3 C6 121.3(2) . . ?
C4 C3 C2 117.1(2) . . ?
C4 C3 C6 121.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C11 C10 121.7(2) . . ?
N2 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C52 C51 C50 119.3(2) . . ?
C52 C51 C56 118.8(3) . . ?
C56 C51 C50 121.9(3) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C49 C50 C51 175.9(3) . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C54 H54 119.9 . . ?
C55 C54 C53 120.1(3) . . ?
C53 C54 H54 119.9 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 120.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C1 S1 6.8(2) . . . . ?
Pt1 N1 C1 C2 -176.77(19) . . . . ?
Pt1 N1 C5 C4 176.75(19) . . . . ?
Pt1 N2 C7 S1 -10.1(2) . . . . ?
Pt1 N2 C7 C8 173.41(18) . . . . ?
Pt1 N2 C11 C10 -172.26(17) . . . . ?
Pt2 N4 C35 S2 -7.2(2) . . . . ?
Pt2 N4 C35 C36 174.05(18) . . . . ?
Pt2 N4 C39 C38 -172.60(18) . . . . ?
Pt2 N3 C29 S2 12.2(2) . . . . ?
Pt2 N3 C29 C30 -171.15(16) . . . . ?
Pt2 N3 C33 C32 170.57(16) . . . . ?
S2 C29 C30 C31 177.02(16) . . . . ?
S2 C35 C36 C37 178.63(18) . . . . ?
S1 C1 C2 C3 176.57(19) . . . . ?
O2 S2 C29 N3 -176.72(16) . . . . ?
O2 S2 C29 C30 6.5(2) . . . . ?
O2 S2 C35 N4 174.73(17) . . . . ?
O2 S2 C35 C36 -6.5(2) . . . . ?
O1 S1 C7 N2 176.59(17) . . . . ?
O1 S1 C7 C8 -6.7(2) . . . . ?
O1 S1 C1 N1 -175.58(17) . . . . ?
O1 S1 C1 C2 7.8(2) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
N4 C35 C36 C37 -2.6(4) . . . . ?
N4 C39 C38 C37 -0.1(4) . . . . ?
N3 C29 C30 C31 0.5(3) . . . . ?
C48 C43 C44 C45 -0.8(4) . . . . ?
C48 C47 C46 C45 -1.6(4) . . . . ?
C31 C32 C33 N3 0.7(3) . . . . ?
C29 S2 C35 N4 66.39(19) . . . . ?
C29 S2 C35 C36 -114.8(2) . . . . ?
C29 N3 C33 C32 -2.2(3) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C42 C43 C44 C45 176.9(2) . . . . ?
C43 C48 C47 C46 0.9(4) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C47 C48 C43 C42 -177.5(2) . . . . ?
C47 C48 C43 C44 0.3(4) . . . . ?
C47 C46 C45 C44 1.0(4) . . . . ?
C7 S1 C1 N1 -66.48(19) . . . . ?
C7 S1 C1 C2 116.9(2) . . . . ?
C7 N2 C11 C10 2.2(3) . . . . ?
C7 C8 C9 C12 -178.4(2) . . . . ?
C7 C8 C9 C10 2.7(3) . . . . ?
C1 S1 C7 N2 68.21(18) . . . . ?
C1 S1 C7 C8 -115.1(2) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C6 179.4(3) . . . . ?
C22 C23 C28 C27 -177.2(3) . . . . ?
C22 C23 C24 C25 176.9(3) . . . . ?
C14 C15 C16 C17 178.3(2) . . . . ?
C14 C15 C20 C19 -178.1(2) . . . . ?
C34 C31 C30 C29 179.4(2) . . . . ?
C34 C31 C32 C33 -179.9(2) . . . . ?
C23 C28 C27 C26 -0.3(5) . . . . ?
C35 S2 C29 N3 -68.87(17) . . . . ?
C35 S2 C29 C30 114.33(19) . . . . ?
C35 N4 C39 C38 1.1(3) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C32 C31 C30 C29 -2.0(3) . . . . ?
C39 N4 C35 S2 179.02(17) . . . . ?
C39 N4 C35 C36 0.3(3) . . . . ?
C5 N1 C1 S1 -176.02(17) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C5 C4 C3 C6 -179.4(3) . . . . ?
C38 C37 C36 C35 3.5(3) . . . . ?
C19 C18 C17 C16 0.9(4) . . . . ?
C33 N3 C29 S2 -175.02(15) . . . . ?
C33 N3 C29 C30 1.6(3) . . . . ?
C9 C8 C7 S1 -177.76(17) . . . . ?
C9 C8 C7 N2 -1.4(4) . . . . ?
C9 C10 C11 N2 -0.8(4) . . . . ?
C36 C37 C38 C39 -2.2(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C15 C20 C19 0.9(4) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C52 C51 C56 C55 3.7(4) . . . . ?
C28 C23 C24 C25 -1.5(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C24 C23 1.0(5) . . . . ?
C40 C37 C38 C39 175.6(2) . . . . ?
C40 C37 C36 C35 -174.4(2) . . . . ?
C11 N2 C7 S1 175.38(16) . . . . ?
C11 N2 C7 C8 -1.1(3) . . . . ?
C11 C10 C9 C8 -1.7(3) . . . . ?
C11 C10 C9 C12 179.4(2) . . . . ?
C24 C23 C28 C27 1.1(4) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C51 C52 C53 C54 -1.4(4) . . . . ?
C50 C51 C56 C55 -178.0(3) . . . . ?
C55 C54 C53 C52 2.7(4) . . . . ?
C54 C55 C56 C51 -2.4(5) . . . . ?
C56 C55 C54 C53 -0.8(5) . . . . ?
C53 C52 C51 C50 179.8(2) . . . . ?
C53 C52 C51 C56 -1.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
