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

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

data_Pt2
_database_code_depnum_ccdc_archive 'CCDC 2550483'
loop_
_audit_author_name
_audit_author_address
'Aleksander Shkurenko'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2026-04-29 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 Cl N O2 Pt S'
_chemical_formula_sum            'C15 H14 Cl N O2 Pt S'
_chemical_formula_weight         502.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   43.6459(15)
_cell_length_b                   7.8087(3)
_cell_length_c                   17.2768(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5888.2(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9698
_cell_measurement_theta_min      4.051
_cell_measurement_theta_max      74.353

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_F_000             3808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    20.855
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0295
_exptl_absorpt_correction_T_max  0.1583
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.1864.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_type            'Bruker Photon III M28 detector'
_diffrn_detector_area_resol_mean 7.36
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            53847
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.051
_diffrn_reflns_theta_max         72.223
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2903
_reflns_number_gt                2902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.995

_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       'APEX6 v2024.9-1 (Bruker AXS Inc., 2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS Inc., 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS Inc., 2025)'
_computing_structure_solution    'SHELXS-2008  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material  ?

_refine_special_details          
;
 The geometry of the aromatic rings in the structure was
 constrained by AFIX 66 command.

 Hydrogen atoms were placed at the calculated positions and refined using
 a riding model with Uiso(H) = 1.2Ueq(Csp2) or 1.2Ueq(Csp3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+8.0594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2903
_refine_ls_number_parameters     168
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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 0.00446(2) 0.75620(5) 0.16971(7) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.04557(14) 0.6777(8) 0.1327(3) 0.0452(12) Uani 1 1 d . . . . .
C1 C 0.05231(13) 0.6388(7) 0.0590(2) 0.0424(16) Uani 1 1 d G . . . .
C2 C 0.03188(10) 0.6541(7) -0.0023(3) 0.0457(17) Uani 1 1 d G . . . .
C3 C 0.04066(12) 0.6042(7) -0.0763(2) 0.0474(17) Uani 1 1 d G . . . .
H3 H 0.026693 0.614629 -0.118202 0.057 Uiso 1 1 calc R U . . .
C4 C 0.06987(13) 0.5390(8) -0.0889(2) 0.0474(17) Uani 1 1 d G . . . .
H4 H 0.075868 0.504932 -0.139499 0.057 Uiso 1 1 calc R U . . .
C5 C 0.09030(10) 0.5237(7) -0.0276(3) 0.0403(19) Uani 1 1 d G . . . .
C6 C 0.08152(12) 0.5736(7) 0.0464(3) 0.0437(16) Uani 1 1 d G . . . .
H6 H 0.095484 0.563165 0.088283 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0013(3) 0.7287(17) 0.0010(10) 0.042(3) Uani 1 1 d . . . . .
H7 H -0.009291 0.740462 -0.046645 0.051 Uiso 1 1 calc R U . . .
N1 N -0.0130(2) 0.7816(10) 0.0641(5) 0.0416(16) Uani 1 1 d . . . . .
C8 C -0.04319(10) 0.8561(7) 0.0569(3) 0.0430(17) Uani 1 1 d G . . . .
C9 C -0.05884(13) 0.8875(8) 0.1255(2) 0.0433(16) Uani 1 1 d G . . . .
C10 C -0.08796(13) 0.9594(8) 0.1236(3) 0.0486(18) Uani 1 1 d G . . . .
H10 H -0.098651 0.980867 0.170508 0.058 Uiso 1 1 calc R U . . .
C11 C -0.10144(11) 1.0000(7) 0.0530(4) 0.053(3) Uani 1 1 d G . . . .
H11 H -0.121343 1.049109 0.051736 0.063 Uiso 1 1 calc R U . . .
C12 C -0.08580(15) 0.9686(8) -0.0156(3) 0.054(2) Uani 1 1 d G . . . .
H12 H -0.095008 0.996290 -0.063799 0.065 Uiso 1 1 calc R U . . .
C13 C -0.05667(14) 0.8967(9) -0.0137(3) 0.0502(19) Uani 1 1 d G . . . .
H13 H -0.045981 0.875229 -0.060563 0.060 Uiso 1 1 calc R U . . .
O2 O 0.11836(19) 0.4666(9) -0.0470(4) 0.0497(14) Uani 1 1 d . . . . .
C14 C 0.1408(3) 0.4508(15) 0.0134(5) 0.0528(18) Uani 1 1 d . . . . .
H14A H 0.160625 0.420149 -0.009160 0.079 Uiso 1 1 calc R U . . .
H14B H 0.134374 0.361367 0.049799 0.079 Uiso 1 1 calc R U . . .
H14C H 0.142614 0.560099 0.040927 0.079 Uiso 1 1 calc R U . . .
S1 S -0.04036(4) 0.8464(2) 0.21434(13) 0.0432(4) Uani 1 1 d . . . . .
C15 C -0.0610(2) 0.6556(11) 0.2464(5) 0.0512(19) Uani 1 1 d . . . . .
H15A H -0.060102 0.567826 0.205945 0.077 Uiso 1 1 calc R U . . .
H15B H -0.082446 0.685188 0.256739 0.077 Uiso 1 1 calc R U . . .
H15C H -0.051560 0.611329 0.293853 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.02335(8) 0.7299(3) 0.29402(13) 0.0481(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.988(9) . ?
Pt1 O1 2.001(6) . ?
Pt1 S1 2.218(2) . ?
Pt1 Cl1 2.310(3) . ?
O1 C1 1.341(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.455(13) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 O2 1.346(9) . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C7 N1 1.32(2) . ?
C7 H7 0.9500 . ?
N1 C8 1.445(11) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 S1 1.763(4) . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O2 C14 1.437(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S1 C15 1.828(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N1 Pt1 O1 94.6(4) . . ?
N1 Pt1 S1 87.1(3) . . ?
O1 Pt1 S1 178.1(2) . . ?
N1 Pt1 Cl1 178.2(3) . . ?
O1 Pt1 Cl1 87.14(19) . . ?
S1 Pt1 Cl1 91.13(11) . . ?
C1 O1 Pt1 124.7(5) . . ?
O1 C1 C2 124.3(4) . . ?
O1 C1 C6 115.7(4) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 113.6(8) . . ?
C1 C2 C7 126.3(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O2 C5 C4 115.0(5) . . ?
O2 C5 C6 125.0(5) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C2 126.3(13) . . ?
N1 C7 H7 116.9 . . ?
C2 C7 H7 116.9 . . ?
C7 N1 C8 119.2(9) . . ?
C7 N1 Pt1 122.9(9) . . ?
C8 N1 Pt1 117.9(6) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N1 116.5(5) . . ?
C13 C8 N1 123.5(5) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 S1 119.1(3) . . ?
C10 C9 S1 120.8(3) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C5 O2 C14 117.8(7) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 S1 C15 100.8(4) . . ?
C9 S1 Pt1 99.1(2) . . ?
C15 S1 Pt1 106.3(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C2 2.6(8) . . . . ?
Pt1 O1 C1 C6 -175.0(3) . . . . ?
O1 C1 C2 C3 -177.5(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C7 6.3(9) . . . . ?
C6 C1 C2 C7 -176.2(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 176.7(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 O2 -177.1(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
O2 C5 C6 C1 176.8(7) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
O1 C1 C6 C5 177.7(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C3 C2 C7 N1 177.7(10) . . . . ?
C1 C2 C7 N1 -5.9(16) . . . . ?
C2 C7 N1 C8 178.8(9) . . . . ?
C2 C7 N1 Pt1 -3.4(16) . . . . ?
C7 N1 C8 C9 171.4(8) . . . . ?
Pt1 N1 C8 C9 -6.5(7) . . . . ?
C7 N1 C8 C13 -8.8(11) . . . . ?
Pt1 N1 C8 C13 173.3(3) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
N1 C8 C9 C10 179.8(5) . . . . ?
C13 C8 C9 S1 -176.4(5) . . . . ?
N1 C8 C9 S1 3.5(6) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
S1 C9 C10 C11 176.3(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
N1 C8 C13 C12 -179.8(6) . . . . ?
C4 C5 O2 C14 178.9(6) . . . . ?
C6 C5 O2 C14 2.0(10) . . . . ?
C8 C9 S1 C15 -108.1(4) . . . . ?
C10 C9 S1 C15 75.6(4) . . . . ?
C8 C9 S1 Pt1 0.6(4) . . . . ?
C10 C9 S1 Pt1 -175.7(3) . . . . ?

_refine_diff_density_max         2.148
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.256

# start Validation Reply Form
_vrf_PLAT094_Pt2                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.23 Report
RESPONSE: This alert is caused by the Fourier series truncation ripple
 peaks located close to Pt.
;
_vrf_PLAT342_Pt2                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00808 Ang.  
RESPONSE: Indeed, the terminal C atoms of methyl groups have larger
 thermal parameters.
;
_vrf_PLAT410_Pt2                 
;
PROBLEM: Short Intra H...H Contact  H7       ..H13      .       1.93 Ang.  
RESPONSE: This is a repulsive intramolecular H...H contact between
 the imino group and a benzene ring.
;
_vrf_PLAT971_Pt2                 
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Pt1             2.09 eA-3  
RESPONSE: This electron density peak is probably caused by the Fourier
 series truncation ripples.
;
_vrf_PLAT977_Pt2                 
;
PROBLEM: Check Negative Difference Density on H7        .      -0.32 eA-3  
RESPONSE: There is no other AFIX appropriate for this H atom position.
;
# end Validation Reply Form

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

data_Pt6
_database_code_depnum_ccdc_archive 'CCDC 2550486'
loop_
_audit_author_name
_audit_author_address
'Aleksander Shkurenko'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2026-04-29 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 Br Cl N O Pt S'
_chemical_formula_sum            'C14 H11 Br Cl N O Pt S'
_chemical_formula_weight         551.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.1412(6)
_cell_length_b                   10.6611(4)
_cell_length_c                   7.9335(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5663(8)
_cell_angle_gamma                90
_cell_volume                     1446.99(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9624
_cell_measurement_theta_min      2.583
_cell_measurement_theta_max      77.296

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    24.369
_shelx_estimated_absorpt_T_min   0.130
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0175
_exptl_absorpt_correction_T_max  0.1113
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.1572.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_type            'Bruker Photon III M28 detector'
_diffrn_detector_area_resol_mean 7.36
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            91190
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         77.287
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3061
_reflns_number_gt                3061
_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       'APEX6 v2024.9-1 (Bruker AXS Inc., 2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS Inc., 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS Inc., 2025)'
_computing_structure_solution    'SHELXS-2008  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material  ?

_refine_special_details          
;
 The geometry of the aromatic rings in the structure was
 constrained by AFIX 66 command.

 Hydrogen atoms were placed at the calculated positions and refined using
 a riding model with Uiso(H) = 1.2Ueq(Csp2) or 1.2Ueq(Csp3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+8.5328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3061
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_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 0.31239(2) 0.70013(2) 0.37747(2) 0.02631(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38996(7) 0.53169(10) 0.31397(15) 0.0351(2) Uani 1 1 d . . . . .
O1 O 0.2365(2) 0.5755(3) 0.4595(5) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.17252(15) 0.6055(3) 0.5375(4) 0.0316(10) Uani 1 1 d G . . . .
C2 C 0.14749(17) 0.7270(2) 0.5677(4) 0.0316(10) Uani 1 1 d G . . . .
C3 C 0.07894(18) 0.7468(2) 0.6486(4) 0.0357(10) Uani 1 1 d G . . . .
H3 H 0.061833 0.829841 0.669240 0.043 Uiso 1 1 calc R U . . .
C4 C 0.03540(15) 0.6451(3) 0.6994(4) 0.0353(10) Uani 1 1 d G . . . .
C5 C 0.06043(18) 0.5236(2) 0.6692(5) 0.0396(12) Uani 1 1 d G . . . .
H5 H 0.030676 0.454091 0.703947 0.048 Uiso 1 1 calc R U . . .
C6 C 0.12899(18) 0.5038(2) 0.5883(5) 0.0386(11) Uani 1 1 d G . . . .
H6 H 0.146090 0.420744 0.567649 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1873(3) 0.8411(5) 0.5194(6) 0.0334(10) Uani 1 1 d . . . . .
H7 H 0.163913 0.918000 0.549886 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2508(2) 0.8499(4) 0.4398(5) 0.0291(8) Uani 1 1 d . . . . .
C8 C 0.28179(17) 0.9729(2) 0.3976(4) 0.0306(10) Uani 1 1 d G . . . .
C9 C 0.35030(17) 0.9736(2) 0.3126(4) 0.0312(10) Uani 1 1 d G . . . .
C10 C 0.38201(16) 1.0867(3) 0.2627(4) 0.0370(11) Uani 1 1 d G . . . .
H10 H 0.428828 1.087140 0.204635 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3452(2) 1.1990(2) 0.2978(5) 0.0375(12) Uani 1 1 d G . . . .
H11 H 0.366870 1.276289 0.263667 0.045 Uiso 1 1 calc R U . . .
C12 C 0.27669(19) 1.1983(2) 0.3828(5) 0.0402(12) Uani 1 1 d G . . . .
H12 H 0.251539 1.275086 0.406725 0.048 Uiso 1 1 calc R U . . .
C13 C 0.24499(16) 1.0852(3) 0.4327(4) 0.0389(11) Uani 1 1 d G . . . .
H13 H 0.198166 1.084733 0.490751 0.047 Uiso 1 1 calc R U . . .
S1 S 0.39786(7) 0.83122(11) 0.27469(14) 0.0297(2) Uani 1 1 d . . . . .
C14 C 0.4800(3) 0.8381(5) 0.4304(7) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.461546 0.864230 0.539480 0.050 Uiso 1 1 calc R U . . .
H14B H 0.518461 0.898738 0.393910 0.050 Uiso 1 1 calc R U . . .
H14C H 0.504265 0.755076 0.441836 0.050 Uiso 1 1 calc R U . . .
Br1 Br -0.06014(4) 0.66922(6) 0.80474(9) 0.04874(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.993(4) . ?
Pt1 O1 1.996(3) . ?
Pt1 S1 2.2165(12) . ?
Pt1 Cl1 2.3086(11) . ?
O1 C1 1.331(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.458(6) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 Br1 1.902(2) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.296(7) . ?
C7 H7 0.9500 . ?
N1 C8 1.461(4) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 S1 1.758(2) . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
S1 C14 1.816(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 Pt1 O1 94.95(15) . . ?
N1 Pt1 S1 87.62(12) . . ?
O1 Pt1 S1 176.81(10) . . ?
N1 Pt1 Cl1 176.65(12) . . ?
O1 Pt1 Cl1 87.10(10) . . ?
S1 Pt1 Cl1 90.42(4) . . ?
C1 O1 Pt1 124.3(2) . . ?
O1 C1 C2 125.1(2) . . ?
O1 C1 C6 114.8(2) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 125.3(3) . . ?
C3 C2 C7 114.7(3) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 Br1 119.02(17) . . ?
C3 C4 Br1 120.96(17) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C2 127.5(4) . . ?
N1 C7 H7 116.2 . . ?
C2 C7 H7 116.2 . . ?
C7 N1 C8 120.3(4) . . ?
C7 N1 Pt1 122.5(3) . . ?
C8 N1 Pt1 117.1(3) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N1 116.5(2) . . ?
C13 C8 N1 123.5(2) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 S1 120.43(18) . . ?
C8 C9 S1 119.55(18) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C9 S1 C14 101.3(2) . . ?
C9 S1 Pt1 99.05(11) . . ?
C14 S1 Pt1 106.11(17) . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C2 2.5(5) . . . . ?
Pt1 O1 C1 C6 -178.3(2) . . . . ?
O1 C1 C2 C3 179.2(4) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C7 -0.2(5) . . . . ?
C6 C1 C2 C7 -179.4(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 Br1 -178.2(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
Br1 C4 C5 C6 178.3(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
O1 C1 C6 C5 -179.3(3) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C2 C7 N1 1.0(7) . . . . ?
C3 C2 C7 N1 -178.4(4) . . . . ?
C2 C7 N1 C8 178.4(4) . . . . ?
C2 C7 N1 Pt1 -3.9(7) . . . . ?
C7 N1 C8 C9 179.8(4) . . . . ?
Pt1 N1 C8 C9 2.0(4) . . . . ?
C7 N1 C8 C13 -2.5(5) . . . . ?
Pt1 N1 C8 C13 179.7(2) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
N1 C8 C9 C10 177.7(3) . . . . ?
C13 C8 C9 S1 178.1(3) . . . . ?
N1 C8 C9 S1 -4.2(3) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
S1 C9 C10 C11 -178.1(3) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
N1 C8 C13 C12 -177.6(4) . . . . ?
C10 C9 S1 C14 73.4(3) . . . . ?
C8 C9 S1 C14 -104.7(2) . . . . ?
C10 C9 S1 Pt1 -178.01(17) . . . . ?
C8 C9 S1 Pt1 3.9(2) . . . . ?

_refine_diff_density_max         1.642
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.163

# start Validation Reply Form
_vrf_PLAT410_Pt6                 
;
PROBLEM: Short Intra H...H Contact  H7       ..H13      .       1.94 Ang.  
RESPONSE: This is a repulsive intramolecular H...H contact between
 the imino group and a benzene ring.
;
_vrf_PLAT911_Pt6                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: These reflexes were excluded from the refinement due to
 the bad statistics.
;
_vrf_PLAT971_Pt6                 
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Pt1             1.60 eA-3  
RESPONSE: This electron density peak is probably caused by the Fourier
 serie truncation ripples.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt9
_database_code_depnum_ccdc_archive 'CCDC 2550588'
loop_
_audit_author_name
_audit_author_address
'Aleksander Shkurenko'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2026-04-29 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H14 Cl N O2 Pt S'
_chemical_formula_sum            'C11 H14 Cl N O2 Pt S'
_chemical_formula_weight         454.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7118(5)
_cell_length_b                   15.5483(8)
_cell_length_c                   7.7188(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3744(14)
_cell_angle_gamma                90
_cell_volume                     1277.62(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      5.691
_cell_measurement_theta_max      77.031

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    23.916
_shelx_estimated_absorpt_T_min   0.173
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0409
_exptl_absorpt_correction_T_max  0.1609
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.2542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_type            'Bruker Photon III M28 detector'
_diffrn_detector_area_resol_mean 7.36
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            26746
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.153
_diffrn_reflns_theta_max         77.461
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2701
_reflns_number_gt                2647
_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       'APEX6 v2024.9-1 (Bruker AXS Inc., 2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS Inc., 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS Inc., 2025)'
_computing_structure_solution    'SHELXS-2008  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material  ?

_refine_special_details          
;
 The geometry of the aromatic rings in the structure was
 constrained by AFIX 66 command.

 Hydrogen atoms were placed at the calculated positions and refined using
 a riding model with Uiso(H) = 1.2Ueq(Csp2) or 1.5Ueq(Csp3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+1.2463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2701
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_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 0.46793(2) 0.39636(2) 0.05825(2) 0.03317(7) Uani 1 1 d . . . . .
Cl1 Cl 0.31635(7) 0.44295(5) 0.22840(10) 0.04245(17) Uani 1 1 d . . . . .
O1 O 0.5948(2) 0.39803(13) 0.2732(4) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.71754(14) 0.38051(13) 0.2712(3) 0.0356(6) Uani 1 1 d G . . . .
C2 C 0.76982(17) 0.34338(14) 0.1321(2) 0.0388(6) Uani 1 1 d G . . . .
C3 C 0.89732(18) 0.32422(14) 0.1473(2) 0.0436(7) Uani 1 1 d G . . . .
H3 H 0.933049 0.298849 0.052323 0.052 Uiso 1 1 calc R U . . .
C4 C 0.97253(14) 0.34219(16) 0.3016(3) 0.0449(7) Uani 1 1 d G . . . .
H4 H 1.059671 0.329096 0.312027 0.054 Uiso 1 1 calc R U . . .
C5 C 0.92025(18) 0.37932(15) 0.4407(2) 0.0406(7) Uani 1 1 d G . . . .
C6 C 0.79276(19) 0.39848(13) 0.4254(2) 0.0379(7) Uani 1 1 d G . . . .
H6 H 0.757027 0.423854 0.520454 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7033(3) 0.3286(2) -0.0402(4) 0.0382(7) Uani 1 1 d . . . . .
H7 H 0.749663 0.301724 -0.123114 0.046 Uiso 1 1 calc R U . . .
N1 N 0.5882(3) 0.34810(17) -0.0925(4) 0.0363(5) Uani 1 1 d . . . . .
C8 C 0.5385(3) 0.3263(2) -0.2744(4) 0.0419(7) Uani 1 1 d . . . . .
H8A H 0.503733 0.267248 -0.278702 0.050 Uiso 1 1 calc R U . . .
H8B H 0.607366 0.328327 -0.349933 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4372(4) 0.3893(2) -0.3402(5) 0.0458(9) Uani 1 1 d . . . . .
H9A H 0.391445 0.367589 -0.450016 0.055 Uiso 1 1 calc R U . . .
H9B H 0.475593 0.445238 -0.364807 0.055 Uiso 1 1 calc R U . . .
O2 O 1.0044(3) 0.39713(15) 0.5812(4) 0.0471(6) Uani 1 1 d . . . . .
C10 C 0.9585(3) 0.4393(3) 0.7260(5) 0.0480(8) Uani 1 1 d . . . . .
H10A H 0.913142 0.491558 0.685598 0.072 Uiso 1 1 calc R U . . .
H10B H 1.029227 0.454504 0.812027 0.072 Uiso 1 1 calc R U . . .
H10C H 0.901498 0.400603 0.779513 0.072 Uiso 1 1 calc R U . . .
S1 S 0.32839(9) 0.40371(5) -0.17889(13) 0.0401(2) Uani 1 1 d . . . . .
C11 C 0.2451(4) 0.3025(2) -0.1922(5) 0.0495(8) Uani 1 1 d . . . . .
H11A H 0.305616 0.255030 -0.185427 0.074 Uiso 1 1 calc R U . . .
H11B H 0.190956 0.299393 -0.303058 0.074 Uiso 1 1 calc R U . . .
H11C H 0.193487 0.298173 -0.095383 0.074 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 1.977(3) . ?
Pt1 O1 2.025(3) . ?
Pt1 S1 2.2339(9) . ?
Pt1 Cl1 2.3151(8) . ?
O1 C1 1.345(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.455(4) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 O2 1.360(3) . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C7 N1 1.290(4) . ?
C7 H7 0.9500 . ?
N1 C8 1.485(4) . ?
C8 C9 1.507(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 S1 1.811(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O2 C10 1.429(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 C11 1.806(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
N1 Pt1 O1 93.74(11) . . ?
N1 Pt1 S1 87.58(8) . . ?
O1 Pt1 S1 176.33(6) . . ?
N1 Pt1 Cl1 175.17(8) . . ?
O1 Pt1 Cl1 88.86(8) . . ?
S1 Pt1 Cl1 90.07(3) . . ?
C1 O1 Pt1 123.76(19) . . ?
O1 C1 C2 124.86(18) . . ?
O1 C1 C6 115.07(18) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 124.92(18) . . ?
C3 C2 C7 114.86(18) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O2 C5 C4 114.36(19) . . ?
O2 C5 C6 125.58(19) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C2 127.1(3) . . ?
N1 C7 H7 116.5 . . ?
C2 C7 H7 116.5 . . ?
C7 N1 C8 118.2(3) . . ?
C7 N1 Pt1 124.6(2) . . ?
C8 N1 Pt1 117.0(2) . . ?
N1 C8 C9 109.8(3) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 S1 110.1(3) . . ?
C8 C9 H9A 109.6 . . ?
S1 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
S1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C5 O2 C10 117.5(3) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 S1 C9 101.80(19) . . ?
C11 S1 Pt1 106.47(13) . . ?
C9 S1 Pt1 97.70(14) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C2 -13.0(3) . . . . ?
Pt1 O1 C1 C6 170.00(12) . . . . ?
O1 C1 C2 C3 -176.8(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C7 8.8(3) . . . . ?
C6 C1 C2 C7 -174.3(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 174.9(2) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 O2 -177.3(2) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
O2 C5 C6 C1 176.9(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
O1 C1 C6 C5 177.1(2) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C2 C7 N1 1.1(4) . . . . ?
C3 C2 C7 N1 -173.5(3) . . . . ?
C2 C7 N1 C8 -179.4(3) . . . . ?
C2 C7 N1 Pt1 -4.8(4) . . . . ?
C7 N1 C8 C9 -151.0(3) . . . . ?
Pt1 N1 C8 C9 34.0(3) . . . . ?
N1 C8 C9 S1 -46.8(3) . . . . ?
C4 C5 O2 C10 177.0(2) . . . . ?
C6 C5 O2 C10 -0.1(4) . . . . ?
C8 C9 S1 C11 -72.0(3) . . . . ?
C8 C9 S1 Pt1 36.7(3) . . . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.118

# start Validation Reply Form
_vrf_PLAT094_Pt9                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.46 Report
RESPONSE: The alert is caused by 1.36 e*A-3 electron density peak located
 0.87 A from Pt, the heaviest atom in the structure. It is not due to
 unaccounted twinning or missing atoms, it is just a Fourier truncation ripple.
;
# end Validation Reply Form


