# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_CHEM0327
_database_code_depnum_ccdc_archive 'CCDC 2405432'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 Cl N O2 P Pt S2'
_chemical_formula_sum            'C23 H19 Cl N O2 P Pt S2'
_chemical_formula_weight         667.02

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7040(5)
_cell_length_b                   17.0267(8)
_cell_length_c                   13.9056(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.612(2)
_cell_angle_gamma                90
_cell_volume                     2177.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    232
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.855
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4401
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            42167
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5214
_reflns_number_gt                3961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.5540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5214
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.21559(2) 0.51850(2) 0.34297(2) 0.01900(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06151(15) 0.42535(8) 0.38346(11) 0.0310(3) Uani 1 1 d . . . . .
S1 S 0.60753(15) 0.67167(8) 0.41696(10) 0.0244(3) Uani 1 1 d . . . . .
S2 S 0.09667(14) 0.50512(7) 0.18052(10) 0.0203(3) Uani 1 1 d . . . . .
P1 P 0.41839(15) 0.58883(8) 0.12045(10) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.4002(4) 0.50606(19) 0.0879(3) 0.0272(9) Uani 1 1 d . . . . .
O2 O 0.1180(4) 0.5651(2) 0.1120(3) 0.0279(9) Uani 1 1 d . . . . .
N1 N 0.3157(5) 0.5469(2) 0.4947(3) 0.0205(9) Uani 1 1 d . . . . .
C1 C 0.2721(6) 0.5241(3) 0.5727(4) 0.0270(12) Uani 1 1 d . . . . .
H1 H 0.1919 0.4892 0.5608 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3417(6) 0.5503(4) 0.6698(4) 0.0331(14) Uani 1 1 d . . . . .
H2 H 0.3108 0.5325 0.7243 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4557(6) 0.6021(4) 0.6881(4) 0.0323(15) Uani 1 1 d . . . . .
H3 H 0.5035 0.6206 0.7550 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5000(6) 0.6271(3) 0.6079(4) 0.0251(12) Uani 1 1 d . . . . .
H4 H 0.5789 0.6628 0.6188 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4274(6) 0.5993(3) 0.5114(4) 0.0224(12) Uani 1 1 d . . . . .
C6 C 0.4579(5) 0.6179(3) 0.4200(4) 0.0194(11) Uani 1 1 d . . . . .
C7 C 0.3726(5) 0.5895(3) 0.3267(4) 0.0200(11) Uani 1 1 d . . . . .
C8 C 0.4364(5) 0.6108(3) 0.2514(4) 0.0196(11) Uani 1 1 d . . . . .
C9 C 0.5630(6) 0.6544(3) 0.2904(4) 0.0195(11) Uani 1 1 d . . . . .
C10 C 0.6501(5) 0.6705(3) 0.2250(4) 0.0201(11) Uani 1 1 d . . . . .
C11 C 0.7780(6) 0.7140(3) 0.2478(4) 0.0253(12) Uani 1 1 d . . . . .
H11 H 0.8181 0.7377 0.3126 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8453(6) 0.7221(3) 0.1750(4) 0.0285(13) Uani 1 1 d . . . . .
H12 H 0.9317 0.7525 0.1895 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7894(6) 0.6870(3) 0.0814(4) 0.0260(13) Uani 1 1 d . . . . .
H13 H 0.8378 0.6929 0.0323 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6616(6) 0.6426(3) 0.0583(4) 0.0227(12) Uani 1 1 d . . . . .
H14 H 0.6225 0.6185 -0.0063 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5936(5) 0.6345(3) 0.1303(4) 0.0176(11) Uani 1 1 d . . . . .
C16 C 0.2989(5) 0.6587(3) 0.0370(4) 0.0211(12) Uani 1 1 d . . . . .
C17 C 0.2969(6) 0.6598(4) -0.0636(4) 0.0339(15) Uani 1 1 d . . . . .
H17 H 0.3499 0.6215 -0.0870 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2185(7) 0.7163(4) -0.1293(5) 0.0455(19) Uani 1 1 d . . . . .
H18 H 0.2162 0.7166 -0.1982 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1434(7) 0.7725(4) -0.0949(6) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.0913 0.8122 -0.1400 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1429(6) 0.7718(3) 0.0034(5) 0.0402(17) Uani 1 1 d . . . . .
H20 H 0.0890 0.8101 0.0260 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2214(6) 0.7152(3) 0.0695(4) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.2222 0.7151 0.1380 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1254(6) 0.4119(3) 0.1352(4) 0.0295(13) Uani 1 1 d . . . . .
H22A H 0.0518 0.4024 0.0692 0.044 Uiso 1 1 calc R U . . .
H22B H 0.1180 0.3715 0.1834 0.044 Uiso 1 1 calc R U . . .
H22C H 0.2224 0.4101 0.1277 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0918(5) 0.5009(3) 0.1619(4) 0.0290(13) Uani 1 1 d . . . . .
H23A H -0.1448 0.4958 0.0893 0.044 Uiso 1 1 calc R U . . .
H23B H -0.1223 0.5491 0.1879 0.044 Uiso 1 1 calc R U . . .
H23C H -0.1128 0.4555 0.1982 0.044 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 C7 2.013(5) . ?
Pt1 N1 2.079(4) . ?
Pt1 S2 2.1961(13) . ?
Pt1 Cl1 2.3676(13) . ?
S1 C9 1.698(5) . ?
S1 C6 1.728(5) . ?
S2 O2 1.455(4) . ?
S2 C22 1.762(5) . ?
S2 C23 1.765(5) . ?
P1 O1 1.474(3) . ?
P1 C16 1.802(5) . ?
P1 C8 1.812(5) . ?
P1 C15 1.835(5) . ?
N1 C1 1.342(6) . ?
N1 C5 1.365(7) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.429(7) . ?
C6 C7 1.384(7) . ?
C7 C8 1.423(7) . ?
C8 C9 1.390(7) . ?
C9 C10 1.451(7) . ?
C10 C11 1.392(7) . ?
C10 C15 1.396(7) . ?
C11 C12 1.377(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9500 . ?
C16 C21 1.383(8) . ?
C16 C17 1.394(7) . ?
C17 C18 1.376(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 N1 81.31(18) . . ?
C7 Pt1 S2 96.60(15) . . ?
N1 Pt1 S2 171.94(12) . . ?
C7 Pt1 Cl1 170.71(15) . . ?
N1 Pt1 Cl1 92.33(12) . . ?
S2 Pt1 Cl1 90.61(5) . . ?
C9 S1 C6 89.8(2) . . ?
O2 S2 C22 109.0(2) . . ?
O2 S2 C23 106.8(2) . . ?
C22 S2 C23 100.7(3) . . ?
O2 S2 Pt1 117.56(16) . . ?
C22 S2 Pt1 111.7(2) . . ?
C23 S2 Pt1 109.6(2) . . ?
O1 P1 C16 116.3(2) . . ?
O1 P1 C8 118.0(2) . . ?
C16 P1 C8 110.3(2) . . ?
O1 P1 C15 116.5(2) . . ?
C16 P1 C15 99.2(2) . . ?
C8 P1 C15 92.7(2) . . ?
C1 N1 C5 119.4(5) . . ?
C1 N1 Pt1 126.0(4) . . ?
C5 N1 Pt1 114.4(3) . . ?
N1 C1 C2 121.0(5) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 111.9(4) . . ?
C4 C5 C6 126.8(5) . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 S1 114.7(4) . . ?
C5 C6 S1 123.6(4) . . ?
C6 C7 C8 109.3(4) . . ?
C6 C7 Pt1 110.6(4) . . ?
C8 C7 Pt1 139.3(4) . . ?
C9 C8 C7 112.7(4) . . ?
C9 C8 P1 107.0(4) . . ?
C7 C8 P1 139.7(4) . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 S1 113.4(4) . . ?
C10 C9 S1 127.6(4) . . ?
C11 C10 C15 120.1(5) . . ?
C11 C10 C9 127.8(5) . . ?
C15 C10 C9 112.1(4) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C10 120.6(5) . . ?
C14 C15 P1 129.7(4) . . ?
C10 C15 P1 109.4(4) . . ?
C21 C16 C17 118.9(5) . . ?
C21 C16 P1 123.7(4) . . ?
C17 C16 P1 117.1(4) . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.4(7) . . . . ?
Pt1 N1 C1 C2 -176.1(4) . . . . ?
N1 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C1 N1 C5 C4 2.3(7) . . . . ?
Pt1 N1 C5 C4 176.6(4) . . . . ?
C1 N1 C5 C6 -179.1(4) . . . . ?
Pt1 N1 C5 C6 -4.8(5) . . . . ?
C3 C4 C5 N1 -1.2(8) . . . . ?
C3 C4 C5 C6 -179.6(5) . . . . ?
N1 C5 C6 C7 5.0(7) . . . . ?
C4 C5 C6 C7 -176.5(5) . . . . ?
N1 C5 C6 S1 -171.0(4) . . . . ?
C4 C5 C6 S1 7.4(8) . . . . ?
C9 S1 C6 C7 -2.1(4) . . . . ?
C9 S1 C6 C5 174.2(4) . . . . ?
C5 C6 C7 C8 -174.3(4) . . . . ?
S1 C6 C7 C8 2.1(6) . . . . ?
C5 C6 C7 Pt1 -2.5(6) . . . . ?
S1 C6 C7 Pt1 173.8(2) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
Pt1 C7 C8 C9 -169.1(4) . . . . ?
C6 C7 C8 P1 168.6(5) . . . . ?
Pt1 C7 C8 P1 0.5(10) . . . . ?
O1 P1 C8 C9 126.2(4) . . . . ?
C16 P1 C8 C9 -96.7(4) . . . . ?
C15 P1 C8 C9 4.1(4) . . . . ?
O1 P1 C8 C7 -43.7(7) . . . . ?
C16 P1 C8 C7 93.4(6) . . . . ?
C15 P1 C8 C7 -165.8(6) . . . . ?
C7 C8 C9 C10 171.4(4) . . . . ?
P1 C8 C9 C10 -1.5(6) . . . . ?
C7 C8 C9 S1 -0.5(6) . . . . ?
P1 C8 C9 S1 -173.5(3) . . . . ?
C6 S1 C9 C8 1.4(4) . . . . ?
C6 S1 C9 C10 -169.6(5) . . . . ?
C8 C9 C10 C11 178.5(5) . . . . ?
S1 C9 C10 C11 -10.8(8) . . . . ?
C8 C9 C10 C15 -3.0(7) . . . . ?
S1 C9 C10 C15 167.6(4) . . . . ?
C15 C10 C11 C12 1.3(8) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C10 0.6(7) . . . . ?
C13 C14 C15 P1 173.7(4) . . . . ?
C11 C10 C15 C14 -1.1(7) . . . . ?
C9 C10 C15 C14 -179.7(4) . . . . ?
C11 C10 C15 P1 -175.5(4) . . . . ?
C9 C10 C15 P1 5.9(5) . . . . ?
O1 P1 C15 C14 57.0(5) . . . . ?
C16 P1 C15 C14 -68.6(5) . . . . ?
C8 P1 C15 C14 -179.6(5) . . . . ?
O1 P1 C15 C10 -129.2(3) . . . . ?
C16 P1 C15 C10 105.2(4) . . . . ?
C8 P1 C15 C10 -5.9(4) . . . . ?
O1 P1 C16 C21 131.7(4) . . . . ?
C8 P1 C16 C21 -6.2(5) . . . . ?
C15 P1 C16 C21 -102.6(4) . . . . ?
O1 P1 C16 C17 -54.9(5) . . . . ?
C8 P1 C16 C17 167.2(4) . . . . ?
C15 P1 C16 C17 70.9(4) . . . . ?
C21 C16 C17 C18 -0.3(8) . . . . ?
P1 C16 C17 C18 -174.0(4) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -1.5(9) . . . . ?
C18 C19 C20 C21 1.5(9) . . . . ?
C19 C20 C21 C16 -0.8(8) . . . . ?
C17 C16 C21 C20 0.2(8) . . . . ?
P1 C16 C21 C20 173.6(4) . . . . ?

_refine_diff_density_max         1.327
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.189



####################################################################### 
# 
# 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_KHL170315A
_database_code_depnum_ccdc_archive 'CCDC 2405433'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 N O3 P Pt S'
_chemical_formula_sum            'C26 H20 N O3 P Pt S'
_chemical_formula_weight         652.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2749(6)
_cell_length_b                   10.5551(7)
_cell_length_c                   12.5121(8)
_cell_angle_alpha                68.295(2)
_cell_angle_beta                 74.810(2)
_cell_angle_gamma                63.184(2)
_cell_volume                     1117.74(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1127
_cell_measurement_theta_min      3
_cell_measurement_theta_max      40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    9.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0422
_exptl_absorpt_correction_T_max  0.1267
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Excillum MetalJet D2'
_diffrn_measurement_device_type  
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CMOS'
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            11528
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.222
_diffrn_reflns_theta_max         52.870
_diffrn_reflns_theta_full        52.870
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3828
_reflns_number_gt                3644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+6.3597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3828
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.41813(3) 0.14946(3) 0.54113(2) 0.02893(14) Uani 1 1 d . . . . .
S1 S -0.04215(19) 0.37732(19) 0.45755(15) 0.0321(4) Uani 1 1 d . . . . .
P1 P 0.3129(2) 0.41616(19) 0.20702(15) 0.0306(4) Uani 1 1 d . . . . .
O1 O 0.4264(6) 0.3015(5) 0.1527(4) 0.0356(11) Uani 1 1 d . . . . .
O2 O 0.5453(5) 0.2219(5) 0.4075(4) 0.0315(10) Uani 1 1 d . . . . .
O3 O 0.5867(6) 0.0276(5) 0.6448(4) 0.0322(11) Uani 1 1 d . . . . .
N1 N 0.2703(7) 0.0988(6) 0.6682(5) 0.0312(13) Uani 1 1 d . . . . .
C1 C 0.3011(8) 0.0023(8) 0.7739(6) 0.0321(15) Uani 1 1 d . . . . .
H1 H 0.4007 -0.0501 0.7891 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1925(8) -0.0232(8) 0.8614(7) 0.0368(16) Uani 1 1 d . . . . .
H2 H 0.2170 -0.0915 0.9352 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0470(8) 0.0538(8) 0.8383(7) 0.0365(16) Uani 1 1 d . . . . .
H3 H -0.0292 0.0390 0.8972 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0128(8) 0.1511(8) 0.7307(6) 0.0327(15) Uani 1 1 d . . . . .
H4 H -0.0863 0.2026 0.7141 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1265(8) 0.1728(8) 0.6462(6) 0.0319(15) Uani 1 1 d . . . . .
C6 C 0.1147(8) 0.2661(8) 0.5277(6) 0.0301(14) Uani 1 1 d . . . . .
C7 C 0.2438(9) 0.2683(8) 0.4581(7) 0.0336(16) Uani 1 1 d . . . . .
C8 C 0.2106(8) 0.3639(8) 0.3452(6) 0.0321(15) Uani 1 1 d . . . . .
C9 C 0.0640(8) 0.4294(8) 0.3337(6) 0.0299(14) Uani 1 1 d . . . . .
C10 C 0.0210(8) 0.5251(8) 0.2169(6) 0.0306(15) Uani 1 1 d . . . . .
C11 C -0.1186(8) 0.6053(9) 0.1807(7) 0.0366(16) Uani 1 1 d . . . . .
H11 H -0.2031 0.6056 0.2347 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1330(9) 0.6851(9) 0.0645(7) 0.0385(17) Uani 1 1 d . . . . .
H12 H -0.2275 0.7394 0.0386 0.046 Uiso 1 1 calc R U . . .
C13 C -0.0071(9) 0.6850(9) -0.0144(7) 0.0429(18) Uani 1 1 d . . . . .
H13 H -0.0179 0.7408 -0.0934 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1313(8) 0.6059(8) 0.0202(6) 0.0342(15) Uani 1 1 d . . . . .
H14 H 0.2155 0.6048 -0.0344 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1462(8) 0.5278(8) 0.1360(6) 0.0317(15) Uani 1 1 d . . . . .
C16 C 0.3770(8) 0.5470(8) 0.2128(7) 0.0340(15) Uani 1 1 d . . . . .
C17 C 0.4253(8) 0.6312(8) 0.1077(7) 0.0337(15) Uani 1 1 d . . . . .
H17 H 0.4221 0.6191 0.0369 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4775(8) 0.7315(8) 0.1062(7) 0.0363(16) Uani 1 1 d . . . . .
H18 H 0.5083 0.7896 0.0344 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4851(8) 0.7480(8) 0.2097(7) 0.0363(16) Uani 1 1 d . . . . .
H19 H 0.5216 0.8169 0.2082 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4393(8) 0.6635(8) 0.3156(7) 0.0341(16) Uani 1 1 d . . . . .
H20 H 0.4462 0.6731 0.3862 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3831(8) 0.5648(8) 0.3166(6) 0.0340(15) Uani 1 1 d . . . . .
H21 H 0.3488 0.5094 0.3882 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7492(9) 0.2730(9) 0.2991(7) 0.0405(17) Uani 1 1 d . . . . .
H22A H 0.7595 0.2327 0.2368 0.061 Uiso 1 1 calc R U . . .
H22B H 0.8462 0.2584 0.3108 0.061 Uiso 1 1 calc R U . . .
H22C H 0.6867 0.3793 0.2779 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6808(8) 0.1946(8) 0.4082(7) 0.0340(15) Uani 1 1 d . . . . .
C24 C 0.7646(8) 0.1012(8) 0.5020(6) 0.0348(16) Uani 1 1 d . . . . .
H24 H 0.8644 0.0887 0.4895 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7159(8) 0.0251(8) 0.6113(7) 0.0333(16) Uani 1 1 d . . . . .
C26 C 0.8200(8) -0.0660(9) 0.7020(7) 0.0409(17) Uani 1 1 d . . . . .
H26A H 0.8394 -0.1711 0.7200 0.061 Uiso 1 1 calc R U . . .
H26B H 0.7762 -0.0344 0.7723 0.061 Uiso 1 1 calc R U . . .
H26C H 0.9123 -0.0520 0.6730 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C7 1.961(8) . ?
Pt1 O2 1.974(5) . ?
Pt1 N1 1.990(6) . ?
Pt1 O3 2.066(5) . ?
S1 C9 1.708(7) . ?
S1 C6 1.737(7) . ?
P1 O1 1.486(5) . ?
P1 C8 1.806(7) . ?
P1 C16 1.807(7) . ?
P1 C15 1.820(7) . ?
O2 C23 1.290(9) . ?
O3 C25 1.275(9) . ?
N1 C1 1.349(9) . ?
N1 C5 1.372(10) . ?
C1 C2 1.389(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.445(10) . ?
C6 C7 1.388(11) . ?
C7 C8 1.421(10) . ?
C8 C9 1.367(10) . ?
C9 C10 1.482(10) . ?
C10 C11 1.392(10) . ?
C10 C15 1.417(10) . ?
C11 C12 1.392(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(10) . ?
C14 H14 0.9500 . ?
C16 C17 1.399(10) . ?
C16 C21 1.400(10) . ?
C17 C18 1.379(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.493(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.413(11) . ?
C24 C25 1.399(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.503(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 O2 92.4(3) . . ?
C7 Pt1 N1 81.5(3) . . ?
O2 Pt1 N1 173.2(2) . . ?
C7 Pt1 O3 173.8(2) . . ?
O2 Pt1 O3 92.8(2) . . ?
N1 Pt1 O3 93.1(2) . . ?
C9 S1 C6 89.6(3) . . ?
O1 P1 C8 120.7(3) . . ?
O1 P1 C16 113.3(3) . . ?
C8 P1 C16 107.8(3) . . ?
O1 P1 C15 114.7(3) . . ?
C8 P1 C15 92.0(3) . . ?
C16 P1 C15 105.7(3) . . ?
C23 O2 Pt1 125.2(5) . . ?
C25 O3 Pt1 123.3(5) . . ?
C1 N1 C5 118.6(6) . . ?
C1 N1 Pt1 124.9(5) . . ?
C5 N1 Pt1 116.5(5) . . ?
N1 C1 C2 122.3(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.5(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 C6 111.1(6) . . ?
C4 C5 C6 127.4(7) . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 S1 114.1(6) . . ?
C5 C6 S1 128.5(5) . . ?
C6 C7 C8 109.3(7) . . ?
C6 C7 Pt1 113.3(5) . . ?
C8 C7 Pt1 137.3(6) . . ?
C9 C8 C7 113.6(7) . . ?
C9 C8 P1 109.6(5) . . ?
C7 C8 P1 136.7(6) . . ?
C8 C9 C10 116.9(7) . . ?
C8 C9 S1 113.5(6) . . ?
C10 C9 S1 129.5(5) . . ?
C11 C10 C15 119.9(7) . . ?
C11 C10 C9 129.2(7) . . ?
C15 C10 C9 110.9(6) . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.4(7) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.1(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 120.5(7) . . ?
C14 C15 P1 129.0(6) . . ?
C10 C15 P1 110.5(5) . . ?
C17 C16 C21 119.4(7) . . ?
C17 C16 P1 117.5(6) . . ?
C21 C16 P1 123.2(6) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 120.5(7) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C24 125.7(7) . . ?
O2 C23 C22 114.8(7) . . ?
C24 C23 C22 119.5(7) . . ?
C25 C24 C23 126.8(7) . . ?
C25 C24 H24 116.6 . . ?
C23 C24 H24 116.6 . . ?
O3 C25 C24 126.1(7) . . ?
O3 C25 C26 114.5(7) . . ?
C24 C25 C26 119.4(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.8(10) . . . . ?
Pt1 N1 C1 C2 176.6(5) . . . . ?
N1 C1 C2 C3 0.2(11) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 -1.1(11) . . . . ?
C1 N1 C5 C4 0.6(10) . . . . ?
Pt1 N1 C5 C4 -177.1(5) . . . . ?
C1 N1 C5 C6 -177.5(6) . . . . ?
Pt1 N1 C5 C6 4.8(8) . . . . ?
C3 C4 C5 N1 0.4(11) . . . . ?
C3 C4 C5 C6 178.1(7) . . . . ?
N1 C5 C6 C7 -0.9(9) . . . . ?
C4 C5 C6 C7 -178.7(7) . . . . ?
N1 C5 C6 S1 178.3(5) . . . . ?
C4 C5 C6 S1 0.4(12) . . . . ?
C9 S1 C6 C7 -0.4(6) . . . . ?
C9 S1 C6 C5 -179.6(7) . . . . ?
C5 C6 C7 C8 179.3(6) . . . . ?
S1 C6 C7 C8 0.0(8) . . . . ?
C5 C6 C7 Pt1 -3.5(9) . . . . ?
S1 C6 C7 Pt1 177.2(3) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
Pt1 C7 C8 C9 -175.6(6) . . . . ?
C6 C7 C8 P1 -175.0(6) . . . . ?
Pt1 C7 C8 P1 8.7(13) . . . . ?
O1 P1 C8 C9 -121.0(5) . . . . ?
C16 P1 C8 C9 106.6(5) . . . . ?
C15 P1 C8 C9 -0.5(5) . . . . ?
O1 P1 C8 C7 54.8(9) . . . . ?
C16 P1 C8 C7 -77.5(8) . . . . ?
C15 P1 C8 C7 175.3(8) . . . . ?
C7 C8 C9 C10 -177.0(6) . . . . ?
P1 C8 C9 C10 -0.2(8) . . . . ?
C7 C8 C9 S1 -1.0(8) . . . . ?
P1 C8 C9 S1 175.9(3) . . . . ?
C6 S1 C9 C8 0.8(6) . . . . ?
C6 S1 C9 C10 176.2(7) . . . . ?
C8 C9 C10 C11 -179.5(7) . . . . ?
S1 C9 C10 C11 5.2(12) . . . . ?
C8 C9 C10 C15 1.1(9) . . . . ?
S1 C9 C10 C15 -174.2(5) . . . . ?
C15 C10 C11 C12 1.3(11) . . . . ?
C9 C10 C11 C12 -178.1(7) . . . . ?
C10 C11 C12 C13 -0.7(11) . . . . ?
C11 C12 C13 C14 0.8(12) . . . . ?
C12 C13 C14 C15 -1.6(12) . . . . ?
C13 C14 C15 C10 2.2(11) . . . . ?
C13 C14 C15 P1 -179.2(6) . . . . ?
C11 C10 C15 C14 -2.1(10) . . . . ?
C9 C10 C15 C14 177.4(6) . . . . ?
C11 C10 C15 P1 179.1(6) . . . . ?
C9 C10 C15 P1 -1.4(7) . . . . ?
O1 P1 C15 C14 -52.2(7) . . . . ?
C8 P1 C15 C14 -177.5(7) . . . . ?
C16 P1 C15 C14 73.3(7) . . . . ?
O1 P1 C15 C10 126.5(5) . . . . ?
C8 P1 C15 C10 1.1(5) . . . . ?
C16 P1 C15 C10 -108.0(5) . . . . ?
O1 P1 C16 C17 60.0(6) . . . . ?
C8 P1 C16 C17 -163.8(6) . . . . ?
C15 P1 C16 C17 -66.4(6) . . . . ?
O1 P1 C16 C21 -118.6(6) . . . . ?
C8 P1 C16 C21 17.6(7) . . . . ?
C15 P1 C16 C21 115.0(6) . . . . ?
C21 C16 C17 C18 -0.5(11) . . . . ?
P1 C16 C17 C18 -179.1(6) . . . . ?
C16 C17 C18 C19 1.2(11) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
C18 C19 C20 C21 -1.3(11) . . . . ?
C19 C20 C21 C16 2.0(11) . . . . ?
C17 C16 C21 C20 -1.2(11) . . . . ?
P1 C16 C21 C20 177.4(6) . . . . ?
Pt1 O2 C23 C24 4.1(10) . . . . ?
Pt1 O2 C23 C22 -175.0(5) . . . . ?
O2 C23 C24 C25 -2.0(13) . . . . ?
C22 C23 C24 C25 177.1(7) . . . . ?
Pt1 O3 C25 C24 -0.4(10) . . . . ?
Pt1 O3 C25 C26 177.8(5) . . . . ?
C23 C24 C25 O3 -0.1(12) . . . . ?
C23 C24 C25 C26 -178.2(7) . . . . ?

_refine_diff_density_max         2.066
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.201



####################################################################### 
# 
# 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_CHEM0431
_database_code_depnum_ccdc_archive 'CCDC 2405435'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 N O5 P Pt S, C5 H12 O'
_chemical_formula_sum            'C53 H60 N O6 P Pt S'
_chemical_formula_weight         1065.14

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'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   11.4904(11)
_cell_length_b                   12.2840(11)
_cell_length_c                   18.5318(19)
_cell_angle_alpha                92.403(3)
_cell_angle_beta                 105.345(3)
_cell_angle_gamma                109.248(2)
_cell_volume                     2357.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    233
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    3.105
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            54278
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9006
_reflns_number_gt                7713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+6.1121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9006
_refine_ls_number_parameters     574
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.03807(2) 0.14683(2) 0.52528(2) 0.01682(6) Uani 1 1 d . . . . .
S1 S -0.35965(9) 0.14721(9) 0.42951(6) 0.0204(2) Uani 1 1 d . . . . .
P1 P -0.08510(10) 0.25927(9) 0.31229(6) 0.0177(2) Uani 1 1 d . . . . .
O1 O -0.0347(3) 0.1838(2) 0.27435(15) 0.0224(6) Uani 1 1 d . . . . .
O2 O 0.1819(2) 0.1237(2) 0.60894(16) 0.0209(6) Uani 1 1 d . . . . .
O3 O 0.1636(2) 0.2317(2) 0.47081(15) 0.0196(6) Uani 1 1 d . . . . .
O4 O 0.6210(3) 0.0476(3) 0.86355(17) 0.0323(8) Uani 1 1 d . . . . .
O5 O 0.5477(3) 0.5195(3) 0.30672(17) 0.0277(7) Uani 1 1 d . . . . .
N1 N -0.0905(3) 0.0688(3) 0.57895(19) 0.0188(7) Uani 1 1 d . . . . .
C1 C -0.0663(4) 0.0127(3) 0.6385(2) 0.0221(9) Uani 1 1 d . . . . .
H1 H 0.0159 0.0052 0.6559 0.027 Uiso 1 1 calc R U . . .
C2 C -0.1568(4) -0.0344(4) 0.6753(3) 0.0264(10) Uani 1 1 d . . . . .
H2 H -0.1370 -0.0737 0.7174 0.032 Uiso 1 1 calc R U . . .
C3 C -0.2765(4) -0.0240(4) 0.6506(3) 0.0269(10) Uani 1 1 d . . . . .
H3 H -0.3392 -0.0541 0.6763 0.032 Uiso 1 1 calc R U . . .
C4 C -0.3037(4) 0.0309(3) 0.5881(2) 0.0217(9) Uani 1 1 d . . . . .
H4 H -0.3858 0.0382 0.5701 0.026 Uiso 1 1 calc R U . . .
C5 C -0.2107(4) 0.0752(3) 0.5516(2) 0.0186(9) Uani 1 1 d . . . . .
C6 C -0.2220(4) 0.1289(3) 0.4840(2) 0.0176(9) Uani 1 1 d . . . . .
C7 C -0.1159(4) 0.1657(3) 0.4564(2) 0.0160(9) Uani 1 1 d . . . . .
C8 C -0.1537(4) 0.2087(3) 0.3869(2) 0.0154(8) Uani 1 1 d . . . . .
C9 C -0.2791(4) 0.2044(3) 0.3664(2) 0.0194(9) Uani 1 1 d . . . . .
C10 C -0.3285(4) 0.2419(3) 0.2941(2) 0.0205(9) Uani 1 1 d . . . . .
C11 C -0.2338(4) 0.2739(3) 0.2563(2) 0.0200(9) Uani 1 1 d . . . . .
C12 C -0.2602(4) 0.3112(4) 0.1866(2) 0.0275(10) Uani 1 1 d . . . . .
H12 H -0.1963 0.3329 0.1609 0.033 Uiso 1 1 calc R U . . .
C13 C -0.3821(4) 0.3166(4) 0.1544(3) 0.0332(11) Uani 1 1 d . . . . .
H13 H -0.4014 0.3423 0.1065 0.040 Uiso 1 1 calc R U . . .
C14 C -0.4752(4) 0.2849(4) 0.1919(3) 0.0319(11) Uani 1 1 d . . . . .
H14 H -0.5579 0.2888 0.1692 0.038 Uiso 1 1 calc R U . . .
C15 C -0.4492(4) 0.2477(4) 0.2618(3) 0.0252(10) Uani 1 1 d . . . . .
H15 H -0.5134 0.2265 0.2873 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0264(4) 0.4072(3) 0.3429(2) 0.0184(9) Uani 1 1 d . . . . .
C17 C 0.0811(4) 0.4662(4) 0.2910(2) 0.0237(9) Uani 1 1 d . . . . .
H17 H 0.0602 0.4283 0.2410 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1661(4) 0.5803(4) 0.3117(3) 0.0268(10) Uani 1 1 d . . . . .
H18 H 0.2041 0.6204 0.2763 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1954(4) 0.6357(4) 0.3839(3) 0.0283(10) Uani 1 1 d . . . . .
H19 H 0.2524 0.7144 0.3979 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1424(4) 0.5773(4) 0.4359(3) 0.0295(11) Uani 1 1 d . . . . .
H20 H 0.1637 0.6157 0.4857 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0578(4) 0.4625(4) 0.4159(2) 0.0230(9) Uani 1 1 d . . . . .
H21 H 0.0217 0.4222 0.4520 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2994(4) 0.1515(3) 0.6095(2) 0.0186(9) Uani 1 1 d . . . . .
C23 C 0.3487(4) 0.2061(4) 0.5541(2) 0.0208(9) Uani 1 1 d . . . . .
H23 H 0.4364 0.2172 0.5592 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2853(4) 0.2466(3) 0.4920(2) 0.0191(9) Uani 1 1 d . . . . .
C25 C 0.3841(4) 0.1235(3) 0.6759(2) 0.0193(9) Uani 1 1 d . . . . .
C26 C 0.3303(4) 0.0600(4) 0.7271(2) 0.0232(9) Uani 1 1 d . . . . .
H26 H 0.2394 0.0340 0.7180 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4049(4) 0.0338(4) 0.7904(2) 0.0253(10) Uani 1 1 d . . . . .
H27 H 0.3659 -0.0085 0.8248 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5376(4) 0.0696(4) 0.8036(2) 0.0239(10) Uani 1 1 d . . . . .
C29 C 0.5933(4) 0.1331(4) 0.7535(2) 0.0281(10) Uani 1 1 d . . . . .
H29 H 0.6841 0.1580 0.7624 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5185(4) 0.1600(4) 0.6913(2) 0.0266(10) Uani 1 1 d . . . . .
H30 H 0.5584 0.2043 0.6580 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5744(5) -0.0004(4) 0.9233(3) 0.0346(11) Uani 1 1 d . . . . .
H31A H 0.5077 -0.0789 0.9049 0.042 Uiso 1 1 calc R U . . .
H31B H 0.5360 0.0500 0.9444 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6897(5) -0.0072(5) 0.9828(3) 0.0388(12) Uani 1 1 d . . . . .
H32A H 0.6598 -0.0514 1.0218 0.047 Uiso 1 1 calc R U . . .
H32B H 0.7324 -0.0503 0.9590 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7860(5) 0.1108(5) 1.0198(3) 0.0409(13) Uani 1 1 d . . . . .
H33A H 0.7477 0.1482 1.0509 0.049 Uiso 1 1 calc R U . . .
H33B H 0.8037 0.1597 0.9801 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9129(5) 0.1076(5) 1.0698(3) 0.0451(13) Uani 1 1 d . . . . .
H34A H 0.8972 0.0705 1.1144 0.054 Uiso 1 1 calc R U . . .
H34B H 0.9433 0.0582 1.0413 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0178(5) 0.2254(5) 1.0967(3) 0.0520(15) Uani 1 1 d . . . . .
H35A H 0.9895 0.2737 1.1274 0.062 Uiso 1 1 calc R U . . .
H35B H 1.0311 0.2643 1.0523 0.062 Uiso 1 1 calc R U . . .
C36 C 1.1442(6) 0.2193(6) 1.1430(3) 0.0667(19) Uani 1 1 d . . . . .
H36A H 1.1675 0.1638 1.1155 0.100 Uiso 1 1 calc R U . . .
H36B H 1.1358 0.1937 1.1914 0.100 Uiso 1 1 calc R U . . .
H36C H 1.2116 0.2966 1.1524 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3595(4) 0.3147(3) 0.4441(2) 0.0181(9) Uani 1 1 d . . . . .
C38 C 0.2941(4) 0.3325(4) 0.3732(2) 0.0225(9) Uani 1 1 d . . . . .
H38 H 0.2028 0.2969 0.3549 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3597(4) 0.4007(4) 0.3294(2) 0.0247(10) Uani 1 1 d . . . . .
H39 H 0.3133 0.4123 0.2815 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4939(4) 0.4532(4) 0.3546(2) 0.0216(9) Uani 1 1 d . . . . .
C41 C 0.5607(4) 0.4355(4) 0.4243(2) 0.0228(9) Uani 1 1 d . . . . .
H41 H 0.6521 0.4696 0.4418 0.027 Uiso 1 1 calc R U . . .
C42 C 0.4938(4) 0.3680(4) 0.4683(2) 0.0225(9) Uani 1 1 d . . . . .
H42 H 0.5406 0.3574 0.5164 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6856(4) 0.5607(4) 0.3231(3) 0.0262(10) Uani 1 1 d . . . . .
H43A H 0.7170 0.4945 0.3268 0.031 Uiso 1 1 calc R U . . .
H43B H 0.7273 0.6141 0.3714 0.031 Uiso 1 1 calc R U . . .
C44 C 0.7156(4) 0.6238(4) 0.2584(3) 0.0285(10) Uani 1 1 d . . . . .
H44A H 0.6897 0.6931 0.2585 0.034 Uiso 1 1 calc R U . . .
H44B H 0.6634 0.5719 0.2102 0.034 Uiso 1 1 calc R U . . .
C45 C 0.8571(5) 0.6626(4) 0.2618(3) 0.0351(12) Uani 1 1 d . . . . .
H45A H 0.8811 0.5934 0.2551 0.042 Uiso 1 1 calc R U . . .
H45B H 0.9108 0.7075 0.3120 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8838(5) 0.7385(4) 0.2000(3) 0.0379(12) Uani 1 1 d . . . . .
H46A H 0.8198 0.6977 0.1511 0.046 Uiso 1 1 calc R U . . .
H46B H 0.8707 0.8123 0.2114 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0157(5) 0.7667(5) 0.1916(3) 0.0477(14) Uani 1 1 d . . . . .
H47A H 1.0267 0.6938 0.1752 0.057 Uiso 1 1 calc R U . . .
H47B H 1.0806 0.8018 0.2413 0.057 Uiso 1 1 calc R U . . .
C48 C 1.0397(6) 0.8505(6) 0.1345(4) 0.073(2) Uani 1 1 d . . . . .
H48A H 0.9751 0.8164 0.0854 0.109 Uiso 1 1 calc R U . . .
H48B H 1.1261 0.8649 0.1295 0.109 Uiso 1 1 calc R U . . .
H48C H 1.0333 0.9242 0.1519 0.109 Uiso 1 1 calc R U . . .
O6 O -0.3776(6) 0.3547(5) -0.0265(4) 0.1162(18) Uani 1 1 d D U . . .
C49 C -0.4951(8) 0.3132(7) -0.0805(4) 0.098(3) Uani 1 1 d D U . . .
H49A H -0.5426 0.3655 -0.0771 0.148 Uiso 1 1 calc DR U . . .
H49B H -0.5443 0.2352 -0.0724 0.148 Uiso 1 1 calc R U . . .
H49C H -0.4825 0.3092 -0.1307 0.148 Uiso 1 1 calc DR U . . .
C50 C -0.2898(7) 0.4470(6) -0.0447(3) 0.0969(19) Uani 1 1 d D U . . .
C51 C -0.1707(9) 0.4789(8) 0.0277(5) 0.122(3) Uani 1 1 d D U . . .
H51A H -0.1372 0.4149 0.0322 0.183 Uiso 1 1 calc R U . . .
H51B H -0.1971 0.4916 0.0725 0.183 Uiso 1 1 calc R U . . .
H51C H -0.1032 0.5500 0.0237 0.183 Uiso 1 1 calc R U . . .
C52 C -0.3508(9) 0.5444(7) -0.0496(5) 0.108(3) Uani 1 1 d D U . . .
H52A H -0.2856 0.6192 -0.0506 0.163 Uiso 1 1 calc R U . . .
H52B H -0.3814 0.5500 -0.0055 0.163 Uiso 1 1 calc R U . . .
H52C H -0.4234 0.5248 -0.0958 0.163 Uiso 1 1 calc DR U . . .
C53 C -0.2459(6) 0.4229(5) -0.1150(3) 0.0608(17) Uani 1 1 d D U . . .
H53A H -0.3190 0.4038 -0.1609 0.091 Uiso 1 1 calc DR U . . .
H53B H -0.2150 0.3573 -0.1092 0.091 Uiso 1 1 calc R U . . .
H53C H -0.1761 0.4924 -0.1188 0.091 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 C7 1.979(4) . ?
Pt1 N1 2.004(3) . ?
Pt1 O3 2.013(3) . ?
Pt1 O2 2.051(3) . ?
S1 C9 1.712(4) . ?
S1 C6 1.726(4) . ?
P1 O1 1.485(3) . ?
P1 C8 1.802(4) . ?
P1 C16 1.805(4) . ?
P1 C11 1.819(4) . ?
O2 C22 1.275(5) . ?
O3 C24 1.296(5) . ?
O4 C28 1.363(5) . ?
O4 C31 1.422(5) . ?
O5 C40 1.362(5) . ?
O5 C43 1.436(5) . ?
N1 C1 1.341(5) . ?
N1 C5 1.369(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.436(6) . ?
C6 C7 1.393(5) . ?
C7 C8 1.427(5) . ?
C8 C9 1.372(5) . ?
C9 C10 1.466(6) . ?
C10 C15 1.385(6) . ?
C10 C11 1.406(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 C21 1.388(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.393(6) . ?
C22 C25 1.483(6) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C37 1.486(6) . ?
C25 C26 1.395(6) . ?
C25 C30 1.402(6) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(6) . ?
C29 C30 1.368(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.512(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.502(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.506(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.396(6) . ?
C37 C42 1.398(6) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.509(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.491(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O6 C49 1.369(6) . ?
O6 C50 1.369(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.567(4) . ?
C50 C53 1.567(4) . ?
C50 C51 1.568(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 N1 81.58(15) . . ?
C7 Pt1 O3 96.39(14) . . ?
N1 Pt1 O3 177.13(12) . . ?
C7 Pt1 O2 171.01(13) . . ?
N1 Pt1 O2 89.97(12) . . ?
O3 Pt1 O2 91.95(11) . . ?
C9 S1 C6 89.5(2) . . ?
O1 P1 C8 119.03(17) . . ?
O1 P1 C16 113.50(17) . . ?
C8 P1 C16 109.06(18) . . ?
O1 P1 C11 115.84(17) . . ?
C8 P1 C11 92.32(18) . . ?
C16 P1 C11 104.47(18) . . ?
C22 O2 Pt1 125.2(3) . . ?
C24 O3 Pt1 124.0(3) . . ?
C28 O4 C31 118.7(3) . . ?
C40 O5 C43 118.3(3) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Pt1 124.8(3) . . ?
C5 N1 Pt1 116.0(3) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 111.3(3) . . ?
C4 C5 C6 128.4(4) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 S1 115.3(3) . . ?
C5 C6 S1 125.9(3) . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 Pt1 111.9(3) . . ?
C8 C7 Pt1 140.1(3) . . ?
C9 C8 C7 114.2(3) . . ?
C9 C8 P1 108.3(3) . . ?
C7 C8 P1 137.4(3) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 S1 113.0(3) . . ?
C10 C9 S1 128.7(3) . . ?
C15 C10 C11 120.2(4) . . ?
C15 C10 C9 129.2(4) . . ?
C11 C10 C9 110.7(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 P1 129.0(3) . . ?
C10 C11 P1 110.6(3) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
C17 C16 C21 119.8(4) . . ?
C17 C16 P1 118.2(3) . . ?
C21 C16 P1 122.0(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.5(4) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O2 C22 C23 124.3(4) . . ?
O2 C22 C25 114.8(4) . . ?
C23 C22 C25 121.0(4) . . ?
C22 C23 C24 128.1(4) . . ?
C22 C23 H23 115.9 . . ?
C24 C23 H23 115.9 . . ?
O3 C24 C23 126.0(4) . . ?
O3 C24 C37 114.3(4) . . ?
C23 C24 C37 119.7(4) . . ?
C26 C25 C30 117.2(4) . . ?
C26 C25 C22 119.7(4) . . ?
C30 C25 C22 123.1(4) . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
O4 C28 C27 124.9(4) . . ?
O4 C28 C29 115.6(4) . . ?
C27 C28 C29 119.5(4) . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O4 C31 C32 106.2(4) . . ?
O4 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O4 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 112.6(4) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 113.7(4) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 114.2(5) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 113.2(5) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.4(4) . . ?
C38 C37 C24 119.7(4) . . ?
C42 C37 C24 122.8(4) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.7(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
O5 C40 C41 125.5(4) . . ?
O5 C40 C39 115.3(4) . . ?
C41 C40 C39 119.2(4) . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 122.0(4) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
O5 C43 C44 106.2(4) . . ?
O5 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
O5 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C43 C44 C45 113.6(4) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 110.9(4) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 114.7(4) . . ?
C47 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C48 112.0(5) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O6 C50 113.3(6) . . ?
O6 C49 H49A 109.5 . . ?
O6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6 C50 C52 104.3(5) . . ?
O6 C50 C53 116.9(5) . . ?
C52 C50 C53 114.6(5) . . ?
O6 C50 C51 101.7(6) . . ?
C52 C50 C51 110.2(6) . . ?
C53 C50 C51 108.3(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.9(6) . . . . ?
Pt1 N1 C1 C2 176.8(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C1 N1 C5 C4 4.1(6) . . . . ?
Pt1 N1 C5 C4 -175.6(3) . . . . ?
C1 N1 C5 C6 -174.8(3) . . . . ?
Pt1 N1 C5 C6 5.6(4) . . . . ?
C3 C4 C5 N1 -2.5(6) . . . . ?
C3 C4 C5 C6 176.2(4) . . . . ?
N1 C5 C6 C7 -0.1(5) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
N1 C5 C6 S1 176.7(3) . . . . ?
C4 C5 C6 S1 -2.1(6) . . . . ?
C9 S1 C6 C7 0.5(3) . . . . ?
C9 S1 C6 C5 -176.4(4) . . . . ?
C5 C6 C7 C8 176.3(3) . . . . ?
S1 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 Pt1 -5.3(4) . . . . ?
S1 C6 C7 Pt1 177.58(19) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
Pt1 C7 C8 C9 -176.9(3) . . . . ?
C6 C7 C8 P1 -173.4(3) . . . . ?
Pt1 C7 C8 P1 9.0(7) . . . . ?
O1 P1 C8 C9 -120.8(3) . . . . ?
C16 P1 C8 C9 106.8(3) . . . . ?
C11 P1 C8 C9 0.6(3) . . . . ?
O1 P1 C8 C7 53.6(5) . . . . ?
C16 P1 C8 C7 -78.8(4) . . . . ?
C11 P1 C8 C7 175.0(4) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
P1 C8 C9 C10 -1.5(4) . . . . ?
C7 C8 C9 S1 -0.4(4) . . . . ?
P1 C8 C9 S1 175.43(19) . . . . ?
C6 S1 C9 C8 0.0(3) . . . . ?
C6 S1 C9 C10 176.4(4) . . . . ?
C8 C9 C10 C15 -178.7(4) . . . . ?
S1 C9 C10 C15 4.9(6) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
S1 C9 C10 C11 -174.6(3) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 179.5(4) . . . . ?
C15 C10 C11 P1 179.3(3) . . . . ?
C9 C10 C11 P1 -1.1(4) . . . . ?
O1 P1 C11 C12 -56.3(4) . . . . ?
C8 P1 C11 C12 179.7(4) . . . . ?
C16 P1 C11 C12 69.3(4) . . . . ?
O1 P1 C11 C10 124.3(3) . . . . ?
C8 P1 C11 C10 0.3(3) . . . . ?
C16 P1 C11 C10 -110.1(3) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
P1 C11 C12 C13 -179.3(3) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C10 -0.3(7) . . . . ?
C11 C10 C15 C14 0.3(6) . . . . ?
C9 C10 C15 C14 -179.3(4) . . . . ?
O1 P1 C16 C17 50.6(4) . . . . ?
C8 P1 C16 C17 -174.2(3) . . . . ?
C11 P1 C16 C17 -76.5(3) . . . . ?
O1 P1 C16 C21 -129.7(3) . . . . ?
C8 P1 C16 C21 5.5(4) . . . . ?
C11 P1 C16 C21 103.2(4) . . . . ?
C21 C16 C17 C18 -0.4(6) . . . . ?
P1 C16 C17 C18 179.3(3) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 1.2(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C17 C16 C21 C20 0.9(6) . . . . ?
P1 C16 C21 C20 -178.7(3) . . . . ?
C19 C20 C21 C16 -0.4(7) . . . . ?
Pt1 O2 C22 C23 2.4(5) . . . . ?
Pt1 O2 C22 C25 -178.9(2) . . . . ?
O2 C22 C23 C24 4.3(7) . . . . ?
C25 C22 C23 C24 -174.3(4) . . . . ?
Pt1 O3 C24 C23 0.9(5) . . . . ?
Pt1 O3 C24 C37 -178.4(2) . . . . ?
C22 C23 C24 O3 -6.2(7) . . . . ?
C22 C23 C24 C37 173.1(4) . . . . ?
O2 C22 C25 C26 6.7(5) . . . . ?
C23 C22 C25 C26 -174.5(4) . . . . ?
O2 C22 C25 C30 -172.0(4) . . . . ?
C23 C22 C25 C30 6.8(6) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
C22 C25 C26 C27 -178.7(4) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C31 O4 C28 C27 -9.6(6) . . . . ?
C31 O4 C28 C29 170.1(4) . . . . ?
C26 C27 C28 O4 -179.1(4) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
O4 C28 C29 C30 180.0(4) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C25 -0.8(7) . . . . ?
C26 C25 C30 C29 0.8(6) . . . . ?
C22 C25 C30 C29 179.6(4) . . . . ?
C28 O4 C31 C32 -176.4(4) . . . . ?
O4 C31 C32 C33 67.6(5) . . . . ?
C31 C32 C33 C34 -170.0(4) . . . . ?
C32 C33 C34 C35 170.2(5) . . . . ?
C33 C34 C35 C36 -177.3(5) . . . . ?
O3 C24 C37 C38 -15.2(5) . . . . ?
C23 C24 C37 C38 165.4(4) . . . . ?
O3 C24 C37 C42 161.5(4) . . . . ?
C23 C24 C37 C42 -17.9(6) . . . . ?
C42 C37 C38 C39 -0.6(6) . . . . ?
C24 C37 C38 C39 176.3(4) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C43 O5 C40 C41 10.2(6) . . . . ?
C43 O5 C40 C39 -170.1(4) . . . . ?
C38 C39 C40 O5 -179.4(4) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
O5 C40 C41 C42 178.6(4) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
C40 C41 C42 C37 1.0(6) . . . . ?
C38 C37 C42 C41 -0.2(6) . . . . ?
C24 C37 C42 C41 -176.9(4) . . . . ?
C40 O5 C43 C44 176.4(3) . . . . ?
O5 C43 C44 C45 -173.9(4) . . . . ?
C43 C44 C45 C46 -173.3(4) . . . . ?
C44 C45 C46 C47 -171.6(4) . . . . ?
C45 C46 C47 C48 -174.9(5) . . . . ?
C49 O6 C50 C52 62.5(8) . . . . ?
C49 O6 C50 C53 -65.1(8) . . . . ?
C49 O6 C50 C51 177.1(7) . . . . ?

_refine_diff_density_max         1.452
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_CHEM0269
_database_code_depnum_ccdc_archive 'CCDC 2405434'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 N O3 P Pt S, C H2 Cl2'
_chemical_formula_sum            'C37 H26 Cl2 N O3 P Pt S'
_chemical_formula_weight         861.61

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.5125(7)
_cell_length_b                   12.0628(7)
_cell_length_c                   12.9316(8)
_cell_angle_alpha                63.9280(10)
_cell_angle_beta                 86.3380(10)
_cell_angle_gamma                78.3820(10)
_cell_volume                     1579.44(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    375
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_density_meas      'not measure'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.768
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0167
_exptl_absorpt_correction_T_max  0.0508
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            43116
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         33.844
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12593
_reflns_number_gt                11332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+7.1368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12593
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.03122(2) 0.15134(2) 0.46683(2) 0.01783(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66592(12) 0.44466(13) 0.27255(13) 0.0481(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89525(13) 0.52151(13) 0.21637(14) 0.0542(3) Uani 1 1 d . . . . .
S1 S -0.03643(8) 0.10221(9) 0.82777(7) 0.02088(15) Uani 1 1 d . . . . .
P1 P 0.26386(7) 0.17886(8) 0.62773(8) 0.01775(15) Uani 1 1 d . . . . .
O1 O 0.3481(2) 0.0839(2) 0.6030(2) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.1162(2) 0.2055(2) 0.3865(2) 0.0201(5) Uani 1 1 d . . . . .
O3 O -0.1082(2) 0.1722(2) 0.3194(2) 0.0218(5) Uani 1 1 d . . . . .
N1 N -0.1784(2) 0.1056(3) 0.5529(3) 0.0193(5) Uani 1 1 d . . . . .
C1 C -0.2737(3) 0.0923(4) 0.5078(3) 0.0224(6) Uani 1 1 d . . . . .
H1 H -0.2708 0.1000 0.4314 0.027 Uiso 1 1 calc R U . . .
C2 C -0.3756(3) 0.0679(4) 0.5688(3) 0.0257(7) Uani 1 1 d . . . . .
H2 H -0.4427 0.0613 0.5343 0.031 Uiso 1 1 calc R U . . .
C3 C -0.3785(3) 0.0533(4) 0.6818(3) 0.0242(7) Uani 1 1 d . . . . .
H3 H -0.4472 0.0349 0.7259 0.029 Uiso 1 1 calc R U . . .
C4 C -0.2804(3) 0.0657(3) 0.7294(3) 0.0219(6) Uani 1 1 d . . . . .
H4 H -0.2813 0.0565 0.8062 0.026 Uiso 1 1 calc R U . . .
C5 C -0.1803(3) 0.0918(3) 0.6633(3) 0.0191(6) Uani 1 1 d . . . . .
C6 C -0.0709(3) 0.1082(3) 0.6971(3) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.0173(3) 0.1367(3) 0.6164(3) 0.0188(6) Uani 1 1 d . . . . .
C8 C 0.1162(3) 0.1537(3) 0.6653(3) 0.0189(6) Uani 1 1 d . . . . .
C9 C 0.0988(3) 0.1382(3) 0.7777(3) 0.0198(6) Uani 1 1 d . . . . .
C10 C 0.1945(3) 0.1525(3) 0.8361(3) 0.0201(6) Uani 1 1 d . . . . .
C11 C 0.2920(3) 0.1799(3) 0.7645(3) 0.0201(6) Uani 1 1 d . . . . .
C12 C 0.3905(3) 0.2032(4) 0.8018(3) 0.0243(7) Uani 1 1 d . . . . .
H12 H 0.4557 0.2239 0.7527 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3929(3) 0.1958(4) 0.9125(3) 0.0270(7) Uani 1 1 d . . . . .
H13 H 0.4602 0.2114 0.9389 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2977(4) 0.1659(4) 0.9841(3) 0.0259(7) Uani 1 1 d . . . . .
H14 H 0.3010 0.1603 1.0595 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1975(3) 0.1440(4) 0.9470(3) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.1324 0.1236 0.9962 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2590(3) 0.3383(3) 0.5212(3) 0.0191(6) Uani 1 1 d . . . . .
C17 C 0.1532(3) 0.4210(4) 0.4720(3) 0.0227(6) Uani 1 1 d . . . . .
H17 H 0.0800 0.3925 0.4902 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1547(3) 0.5452(4) 0.3962(3) 0.0244(7) Uani 1 1 d . . . . .
H18 H 0.0825 0.6016 0.3623 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2611(4) 0.5875(4) 0.3697(3) 0.0263(7) Uani 1 1 d . . . . .
H19 H 0.2614 0.6733 0.3197 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3670(4) 0.5045(4) 0.4161(3) 0.0270(7) Uani 1 1 d . . . . .
H20 H 0.4399 0.5332 0.3964 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3669(3) 0.3805(4) 0.4908(3) 0.0234(7) Uani 1 1 d . . . . .
H21 H 0.4398 0.3236 0.5216 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3429(3) 0.2384(4) 0.3103(3) 0.0226(6) Uani 1 1 d . . . . .
H22 H 0.3350 0.1863 0.3898 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4513(3) 0.2716(4) 0.2698(4) 0.0280(7) Uani 1 1 d . . . . .
H23 H 0.5175 0.2419 0.3216 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4634(4) 0.3480(4) 0.1541(4) 0.0297(8) Uani 1 1 d . . . . .
H24 H 0.5382 0.3688 0.1263 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3665(4) 0.3937(4) 0.0790(4) 0.0309(8) Uani 1 1 d . . . . .
H25 H 0.3743 0.4479 0.0001 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2579(4) 0.3608(4) 0.1187(3) 0.0282(7) Uani 1 1 d . . . . .
H26 H 0.1917 0.3925 0.0667 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2453(3) 0.2813(3) 0.2345(3) 0.0215(6) Uani 1 1 d . . . . .
C28 C 0.1311(3) 0.2385(3) 0.2783(3) 0.0203(6) Uani 1 1 d . . . . .
C29 C 0.0537(3) 0.2373(4) 0.2001(3) 0.0229(6) Uani 1 1 d . . . . .
H29 H 0.0817 0.2568 0.1245 0.027 Uiso 1 1 calc R U . . .
C30 C -0.0607(3) 0.2103(3) 0.2210(3) 0.0203(6) Uani 1 1 d . . . . .
C31 C -0.1365(3) 0.2268(4) 0.1247(3) 0.0217(6) Uani 1 1 d . . . . .
C32 C -0.2305(3) 0.1617(4) 0.1496(3) 0.0233(6) Uani 1 1 d . . . . .
H32 H -0.2439 0.1070 0.2270 0.028 Uiso 1 1 calc R U . . .
C33 C -0.3040(3) 0.1772(4) 0.0615(3) 0.0261(7) Uani 1 1 d . . . . .
H33 H -0.3663 0.1313 0.0782 0.031 Uiso 1 1 calc R U . . .
C34 C -0.2866(4) 0.2598(4) -0.0512(4) 0.0303(8) Uani 1 1 d . . . . .
H34 H -0.3373 0.2707 -0.1115 0.036 Uiso 1 1 calc R U . . .
C35 C -0.1962(4) 0.3262(4) -0.0760(3) 0.0306(8) Uani 1 1 d . . . . .
H35 H -0.1856 0.3839 -0.1532 0.037 Uiso 1 1 calc R U . . .
C36 C -0.1202(3) 0.3090(4) 0.0113(3) 0.0266(7) Uani 1 1 d . . . . .
H36 H -0.0568 0.3536 -0.0066 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7930(4) 0.4662(4) 0.3245(4) 0.0331(9) Uani 1 1 d . . . . .
H37A H 0.7690 0.5269 0.3578 0.040 Uiso 1 1 calc R U . . .
H37B H 0.8316 0.3851 0.3868 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 C7 1.971(3) . ?
Pt1 N1 2.003(3) . ?
Pt1 O2 2.003(2) . ?
Pt1 O3 2.046(2) . ?
Cl1 C37 1.758(5) . ?
Cl2 C37 1.753(5) . ?
S1 C9 1.711(3) . ?
S1 C6 1.728(3) . ?
P1 O1 1.481(3) . ?
P1 C8 1.786(3) . ?
P1 C16 1.799(4) . ?
P1 C11 1.824(3) . ?
O2 C28 1.286(4) . ?
O3 C30 1.276(4) . ?
N1 C1 1.343(4) . ?
N1 C5 1.361(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.436(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.427(5) . ?
C8 C9 1.389(5) . ?
C9 C10 1.453(5) . ?
C10 C15 1.393(5) . ?
C10 C11 1.406(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.397(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 C21 1.406(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 C27 1.397(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.496(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.401(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.484(5) . ?
C31 C36 1.389(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
C7 Pt1 N1 81.60(13) . . ?
C7 Pt1 O2 95.14(12) . . ?
N1 Pt1 O2 175.69(11) . . ?
C7 Pt1 O3 171.05(12) . . ?
N1 Pt1 O3 90.27(11) . . ?
O2 Pt1 O3 92.79(10) . . ?
C9 S1 C6 89.99(16) . . ?
O1 P1 C8 118.47(16) . . ?
O1 P1 C16 114.14(16) . . ?
C8 P1 C16 109.45(16) . . ?
O1 P1 C11 114.69(16) . . ?
C8 P1 C11 92.39(16) . . ?
C16 P1 C11 105.06(16) . . ?
C28 O2 Pt1 123.4(2) . . ?
C30 O3 Pt1 124.6(2) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Pt1 124.5(3) . . ?
C5 N1 Pt1 116.0(2) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 111.8(3) . . ?
C4 C5 C6 127.4(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 S1 114.6(3) . . ?
C5 C6 S1 127.2(3) . . ?
C6 C7 C8 109.3(3) . . ?
C6 C7 Pt1 112.5(2) . . ?
C8 C7 Pt1 138.1(3) . . ?
C9 C8 C7 113.1(3) . . ?
C9 C8 P1 108.4(2) . . ?
C7 C8 P1 138.3(3) . . ?
C8 C9 C10 117.7(3) . . ?
C8 C9 S1 113.0(2) . . ?
C10 C9 S1 129.4(3) . . ?
C15 C10 C11 120.5(3) . . ?
C15 C10 C9 128.4(3) . . ?
C11 C10 C9 111.1(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 P1 129.5(3) . . ?
C10 C11 P1 110.2(2) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 P1 122.6(3) . . ?
C21 C16 P1 117.7(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C23 C22 C27 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C27 C22 H22 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 C28 121.6(3) . . ?
C22 C27 C28 119.4(3) . . ?
O2 C28 C29 127.2(3) . . ?
O2 C28 C27 114.7(3) . . ?
C29 C28 C27 118.1(3) . . ?
C28 C29 C30 127.1(3) . . ?
C28 C29 H29 116.4 . . ?
C30 C29 H29 116.4 . . ?
O3 C30 C29 124.7(3) . . ?
O3 C30 C31 115.2(3) . . ?
C29 C30 C31 120.2(3) . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 C30 121.9(3) . . ?
C32 C31 C30 119.0(3) . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.3(4) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
Cl2 C37 Cl1 112.3(2) . . ?
Cl2 C37 H37A 109.1 . . ?
Cl1 C37 H37A 109.1 . . ?
Cl2 C37 H37B 109.1 . . ?
Cl1 C37 H37B 109.1 . . ?
H37A C37 H37B 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
C5 N1 C1 C2 1.6(5) . . . . ?
Pt1 N1 C1 C2 -176.1(3) . . . . ?
N1 C1 C2 C3 -1.8(6) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C1 N1 C5 C4 -0.8(5) . . . . ?
Pt1 N1 C5 C4 177.1(3) . . . . ?
C1 N1 C5 C6 179.5(3) . . . . ?
Pt1 N1 C5 C6 -2.6(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 179.9(4) . . . . ?
N1 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C7 -178.6(4) . . . . ?
N1 C5 C6 S1 178.5(3) . . . . ?
C4 C5 C6 S1 -1.2(6) . . . . ?
C9 S1 C6 C7 0.0(3) . . . . ?
C9 S1 C6 C5 -177.5(3) . . . . ?
C5 C6 C7 C8 177.9(3) . . . . ?
S1 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 Pt1 0.9(4) . . . . ?
S1 C6 C7 Pt1 -176.80(17) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
Pt1 C7 C8 C9 175.5(3) . . . . ?
C6 C7 C8 P1 174.0(3) . . . . ?
Pt1 C7 C8 P1 -10.3(6) . . . . ?
O1 P1 C8 C9 115.5(3) . . . . ?
C16 P1 C8 C9 -111.3(3) . . . . ?
C11 P1 C8 C9 -4.4(3) . . . . ?
O1 P1 C8 C7 -58.9(4) . . . . ?
C16 P1 C8 C7 74.4(4) . . . . ?
C11 P1 C8 C7 -178.8(4) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
P1 C8 C9 C10 3.6(4) . . . . ?
C7 C8 C9 S1 0.3(4) . . . . ?
P1 C8 C9 S1 -175.69(18) . . . . ?
C6 S1 C9 C8 -0.1(3) . . . . ?
C6 S1 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 C15 178.6(4) . . . . ?
S1 C9 C10 C15 -2.2(6) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
S1 C9 C10 C11 178.8(3) . . . . ?
C15 C10 C11 C12 -2.3(5) . . . . ?
C9 C10 C11 C12 176.8(3) . . . . ?
C15 C10 C11 P1 177.9(3) . . . . ?
C9 C10 C11 P1 -3.0(4) . . . . ?
O1 P1 C11 C12 61.5(4) . . . . ?
C8 P1 C11 C12 -175.5(4) . . . . ?
C16 P1 C11 C12 -64.6(4) . . . . ?
O1 P1 C11 C10 -118.7(3) . . . . ?
C8 P1 C11 C10 4.3(3) . . . . ?
C16 P1 C11 C10 115.2(3) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
P1 C11 C12 C13 -178.6(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C11 C10 C15 C14 1.4(5) . . . . ?
C9 C10 C15 C14 -177.6(4) . . . . ?
O1 P1 C16 C17 130.4(3) . . . . ?
C8 P1 C16 C17 -5.1(3) . . . . ?
C11 P1 C16 C17 -103.2(3) . . . . ?
O1 P1 C16 C21 -52.0(3) . . . . ?
C8 P1 C16 C21 172.6(3) . . . . ?
C11 P1 C16 C21 74.5(3) . . . . ?
C21 C16 C17 C18 -2.0(5) . . . . ?
P1 C16 C17 C18 175.6(3) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C18 C19 C20 2.1(6) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C16 -0.8(6) . . . . ?
C17 C16 C21 C20 2.6(5) . . . . ?
P1 C16 C21 C20 -175.1(3) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C22 1.8(6) . . . . ?
C25 C26 C27 C28 -176.5(4) . . . . ?
C23 C22 C27 C26 -1.9(6) . . . . ?
C23 C22 C27 C28 176.4(3) . . . . ?
Pt1 O2 C28 C29 -3.3(5) . . . . ?
Pt1 O2 C28 C27 177.3(2) . . . . ?
C26 C27 C28 O2 -156.4(4) . . . . ?
C22 C27 C28 O2 25.4(5) . . . . ?
C26 C27 C28 C29 24.2(5) . . . . ?
C22 C27 C28 C29 -154.1(4) . . . . ?
O2 C28 C29 C30 6.0(6) . . . . ?
C27 C28 C29 C30 -174.6(4) . . . . ?
Pt1 O3 C30 C29 3.5(5) . . . . ?
Pt1 O3 C30 C31 -175.8(2) . . . . ?
C28 C29 C30 O3 -6.0(6) . . . . ?
C28 C29 C30 C31 173.2(4) . . . . ?
O3 C30 C31 C36 155.1(4) . . . . ?
C29 C30 C31 C36 -24.3(5) . . . . ?
O3 C30 C31 C32 -22.0(5) . . . . ?
C29 C30 C31 C32 158.6(3) . . . . ?
C36 C31 C32 C33 1.6(6) . . . . ?
C30 C31 C32 C33 178.8(3) . . . . ?
C31 C32 C33 C34 -1.8(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C32 C31 C36 C35 0.0(6) . . . . ?
C30 C31 C36 C35 -177.2(4) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?

_refine_diff_density_max         1.891
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.177



