# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_19703_kea_269_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2303438'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N2 O Pt S2, Br4 C6 O2'
_chemical_formula_sum            'C24 H12 Br4 N2 O3 Pt S2'
_chemical_formula_weight         955.21
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H12 Br4 N2 O3 Pt S2 '
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.69860(10)
_cell_length_b                   17.1871(2)
_cell_length_c                   9.55470(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.2610(10)
_cell_angle_gamma                90
_cell_volume                     1239.91(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.6960
_cell_measurement_theta_min      4.7170
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    19.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         4.719
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -49.00   0.50    0.14    --  -47.35 -77.00 154.00  108
  2  ω    -62.00  19.00   0.50    0.14    --  -47.35  77.00 -79.00  162
  3  ω    -16.00  48.00   0.50    0.14    --   47.35 -77.00 154.00  128
  4  ω   -175.00-113.00   0.50    0.57    -- -106.00 -77.00 154.00  124
  5  ω    -83.00 -50.00   0.50    0.57    -- -106.00  77.00 -79.00   66
  6  ω    126.00 172.00   0.50    0.57    --  113.25  77.00 -79.00   92
  7  ω     50.00 105.00   0.50    0.57    --  113.25 -77.00 154.00  110
  8  ω     78.00 115.00   0.50    0.14    --   47.35 125.00 120.00   74
  9  ω    -27.00  12.00   0.50    0.14    --   47.35 -19.00-180.00   78
 10  ω    -71.00 -46.00   0.50    0.57    -- -106.00  61.00   0.00   50
 11  ω   -177.00-115.00   0.50    0.57    -- -106.00 -30.00-180.00  124
 12  ω    -69.00 -43.00   0.50    0.57    -- -106.00  61.00 -90.00   52
 13  ω    -63.00 -37.00   0.50    0.57    -- -106.00  61.00 150.00   52
 14  ω   -126.00 -97.00   0.50    0.57    -- -106.00 -45.00-120.00   58
 15  ω    -71.00 -33.00   0.50    0.57    -- -106.00  61.00 120.00   76
 16  ω    -71.00 -46.00   0.50    0.57    -- -106.00  61.00-120.00   50
 17  ω    -61.00 -35.00   0.50    0.57    -- -106.00  61.00  30.00   52
 18  ω   -169.00-144.00   0.50    0.57    -- -106.00 -45.00-120.00   50
 19  ω     45.00  70.00   0.50    0.57    --  113.25 -61.00 -90.00   50
 20  ω     46.00  82.00   0.50    0.57    --  113.25-125.00  30.00   72
 21  ω     46.00  71.00   0.50    0.57    --  113.25 -61.00  60.00   50
 22  ω     44.00  69.00   0.50    0.57    --  113.25 -61.00-180.00   50
 23  ω     42.00  67.00   0.50    0.57    --  113.25 -61.00 -60.00   50
 24  ω    149.00 174.00   0.50    0.57    --  113.25  45.00-120.00   50
 25  ω    104.00 135.00   0.50    0.57    --  113.25  45.00-120.00   62
 26  ω     53.00 106.00   0.50    0.57    --  113.25 -77.00   0.00  106
 27  ω     46.00  71.00   0.50    0.57    --  113.25 -61.00   0.00   50
 28  ω    103.00 178.00   0.50    0.57    --  113.25  30.00-150.00  150
 29  ω    -65.00 -39.00   0.50    0.14    --  -47.35  77.00 -79.00   52
 30  ω    -17.00  12.00   0.50    0.14    --  -47.35  19.00  30.00   58
 31  ω   -120.00 -88.00   0.50    0.14    --  -47.35 -37.00 -30.00   64
 32  ω    -79.00 -41.00   0.50    0.14    --  -47.35 -37.00 -30.00   76
 33  ω     88.00 116.00   0.50    0.14    --   47.35  57.00-120.00   56
 34  ω    -27.00  10.00   0.50    0.14    --   47.35 -19.00 150.00   74
 35  ω     33.00  79.00   0.50    0.14    --   47.35  57.00-120.00   92
 36  ω   -162.00-102.00   0.50    0.57    -- -106.00 -30.00  90.00  120
 37  ω   -169.00-121.00   0.50    0.57    -- -106.00 -77.00  30.00   96
 38  ω   -114.00 -83.00   0.50    0.57    -- -106.00 -77.00  60.00   62
 39  ω   -101.00 -75.00   0.50    0.57    -- -106.00  77.00 -90.00   52
 40  ω   -175.00-142.00   0.50    0.57    -- -106.00 -77.00  60.00   66
 41  ω   -170.00 -94.00   0.50    0.57    -- -106.00 -15.00  30.00  152
 42  ω    -68.00 -42.00   0.50    0.57    -- -106.00  77.00 -90.00   52
 43  ω   -106.00 -80.00   0.50    0.57    -- -106.00 125.00 150.00   52
 44  ω   -108.00 -83.00   0.50    0.57    -- -106.00 -77.00  30.00   50
 45  ω    -58.00 -33.00   0.50    0.57    -- -106.00 125.00-150.00   50
 46  ω     77.00 106.00   0.50    0.57    --  113.25-125.00-180.00   58
 47  ω     42.00  74.00   0.50    0.57    --  113.25-125.00-180.00   64
 48  ω    143.00 178.00   0.50    0.57    --  113.25  45.00  30.00   70
 49  ω     86.00 111.00   0.50    0.57    --  113.25-125.00 -60.00   50
 50  ω     45.00  71.00   0.50    0.57    --  113.25 -61.00-120.00   52
 51  ω     98.00 124.00   0.50    0.57    --  113.25  61.00-150.00   52
 52  ω     75.00 105.00   0.50    0.57    --  113.25 -77.00-120.00   60
 53  ω     42.00  67.00   0.50    0.57    --  113.25 -61.00-150.00   50
 54  ω     42.00  68.00   0.50    0.57    --  113.25 -77.00-120.00   52
 55  ω    133.00 176.00   0.50    0.57    --  113.25  45.00 -30.00   86
 56  ω     78.00 104.00   0.50    0.57    --  113.25 -94.00-150.00   52
 57  ω    145.00 173.00   0.50    0.57    --  113.25  61.00  90.00   56
 58  ω    101.00 129.00   0.50    0.57    --  113.25  45.00 -30.00   56
 59  ω    118.00 144.00   0.50    0.57    --  113.25  61.00  90.00   52
 60  ω    100.00 172.00   0.50    0.57    --  113.25  61.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0915439000
_diffrn_orient_matrix_UB_12      -0.0596723000
_diffrn_orient_matrix_UB_13      -0.0817133000
_diffrn_orient_matrix_UB_21      0.0637265000
_diffrn_orient_matrix_UB_22      -0.0455537000
_diffrn_orient_matrix_UB_23      0.1394537000
_diffrn_orient_matrix_UB_31      -0.1708351000
_diffrn_orient_matrix_UB_32      -0.0489740000
_diffrn_orient_matrix_UB_33      -0.0300943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4596
_reflns_number_total             4691
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 2148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.045(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+0.1044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C2(H2), C18(H18), C3(H3), C5(H5), C11(H11), C9(H9),
 C10(H10), C16(H16), C4(H4), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.50785(3) 0.26524(2) 0.30132(3) 0.01192(9) Uani 1 1 d . . . . .
Br4D Br -0.11395(10) 0.28448(5) 0.11459(9) 0.02088(19) Uani 1 1 d . . . . .
Br1D Br 0.25825(11) 0.47976(4) 0.54962(9) 0.02184(18) Uani 1 1 d . . . . .
Br2D Br 0.37931(10) 0.32299(5) 0.75817(9) 0.02032(17) Uani 1 1 d . . . . .
Br3D Br 0.00233(10) 0.12754(5) 0.32724(10) 0.02036(19) Uani 1 1 d . . . . .
S1 S 0.6573(2) 0.51490(11) 0.3979(2) 0.0176(4) Uani 1 1 d . . . . .
S2 S 0.5054(2) 0.13623(12) 0.3243(2) 0.0165(4) Uani 1 1 d . . . . .
O1 O 0.3471(7) 0.2455(3) 0.1011(6) 0.0148(11) Uani 1 1 d . . . . .
O2D O 0.2224(8) 0.1809(3) 0.6050(6) 0.0226(12) Uani 1 1 d . . . . .
O1D O 0.0244(8) 0.4275(4) 0.2765(7) 0.0252(13) Uani 1 1 d . . . . .
N2 N 0.3059(8) 0.1701(4) 0.0716(7) 0.0151(13) Uani 1 1 d . . . . .
C12 C 0.3227(10) 0.4295(5) 0.0710(9) 0.0165(15) Uani 1 1 d . . . . .
H12 H 0.2833 0.3785 0.0421 0.020 Uiso 1 1 calc R . . . .
N1 N 0.5227(8) 0.3854(5) 0.2930(7) 0.0153(15) Uani 1 1 d . . . . .
C4D C 0.1833(10) 0.2360(5) 0.5276(9) 0.0148(15) Uani 1 1 d . . . . .
C6D C 0.0235(9) 0.2909(5) 0.2996(8) 0.0148(16) Uani 1 1 d . . . . .
C5D C 0.0713(10) 0.2285(4) 0.3823(9) 0.0147(14) Uani 1 1 d . . . . .
C15 C 0.3219(10) 0.0357(5) 0.1231(9) 0.0202(16) Uani 1 1 d . . . . .
H15 H 0.3690 -0.0061 0.1840 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3707(10) 0.1122(5) 0.1639(9) 0.0165(16) Uani 1 1 d . . . . .
C2 C 0.7264(10) 0.2322(5) 0.5970(9) 0.0182(15) Uani 1 1 d . . . . .
H2 H 0.6960 0.1788 0.5841 0.022 Uiso 1 1 calc R . . . .
C18 C 0.1970(10) 0.1558(5) -0.0551(9) 0.0173(15) Uani 1 1 d . . . . .
H18 H 0.1573 0.1978 -0.1179 0.021 Uiso 1 1 calc R . . . .
C3 C 0.8328(9) 0.2567(6) 0.7246(8) 0.0223(17) Uani 1 1 d . . . . .
H3 H 0.8725 0.2194 0.7972 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5010(10) 0.5175(5) 0.2383(9) 0.0169(14) Uani 1 1 d . . . . .
C5 C 0.8231(10) 0.3879(5) 0.6423(9) 0.0198(16) Uani 1 1 d . . . . .
H5 H 0.8570 0.4409 0.6555 0.024 Uiso 1 1 calc R . . . .
C6 C 0.7137(10) 0.3641(5) 0.5164(9) 0.0146(14) Uani 1 1 d . . . . .
C2D C 0.1897(9) 0.3782(4) 0.4918(9) 0.0158(15) Uani 1 1 d . . . . .
C7 C 0.6326(9) 0.4155(5) 0.4029(8) 0.0150(14) Uani 1 1 d . . . . .
C1D C 0.0755(10) 0.3714(5) 0.3476(9) 0.0190(16) Uani 1 1 d . . . . .
C1 C 0.6646(9) 0.2845(4) 0.4896(8) 0.0157(16) Uani 1 1 d . . . . .
C3D C 0.2411(10) 0.3166(5) 0.5743(9) 0.0172(16) Uani 1 1 d . . . . .
C13 C 0.4460(10) 0.4420(4) 0.1966(8) 0.0144(14) Uani 1 1 d . . . . .
C11 C 0.2595(11) 0.4942(5) -0.0106(9) 0.0204(17) Uani 1 1 d . . . . .
H11 H 0.1775 0.4872 -0.0979 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4365(10) 0.5827(4) 0.1576(9) 0.0196(16) Uani 1 1 d . . . . .
H9 H 0.4746 0.6338 0.1865 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3139(11) 0.5691(5) 0.0331(9) 0.0217(16) Uani 1 1 d . . . . .
H10 H 0.2657 0.6120 -0.0240 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2088(10) 0.0199(5) -0.0013(9) 0.0190(17) Uani 1 1 d . . . . .
H16 H 0.1743 -0.0322 -0.0255 0.023 Uiso 1 1 calc R . . . .
C4 C 0.8826(10) 0.3339(5) 0.7486(9) 0.0208(17) Uani 1 1 d . . . . .
H4 H 0.9558 0.3494 0.8360 0.025 Uiso 1 1 calc R . . . .
C17 C 0.1429(11) 0.0812(5) -0.0943(10) 0.0223(17) Uani 1 1 d . . . . .
H17 H 0.0632 0.0713 -0.1817 0.027 Uiso 1 1 calc R . . . .


_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 S2 2.229(2) . ?
Pt1 O1 2.093(5) . ?
Pt1 N1 2.070(8) . ?
Pt1 C1 1.989(7) . ?
Br4D C6D 1.878(7) . ?
Br1D C2D 1.876(8) . ?
Br2D C3D 1.871(8) . ?
Br3D C5D 1.861(8) . ?
S1 C8 1.749(8) . ?
S1 C7 1.720(8) . ?
S2 C14 1.725(8) . ?
O1 N2 1.351(8) . ?
O2D C4D 1.202(11) . ?
O1D C1D 1.201(11) . ?
N2 C14 1.359(11) . ?
N2 C18 1.354(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(12) . ?
C12 C11 1.391(12) . ?
N1 C7 1.319(10) . ?
N1 C13 1.390(11) . ?
C4D C5D 1.490(12) . ?
C4D C3D 1.496(12) . ?
C6D C5D 1.340(11) . ?
C6D C1D 1.488(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.402(12) . ?
C15 C16 1.356(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(12) . ?
C2 C1 1.377(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.378(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(14) . ?
C8 C13 1.398(11) . ?
C8 C9 1.395(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(12) . ?
C5 C4 1.386(13) . ?
C6 C7 1.443(11) . ?
C6 C1 1.430(11) . ?
C2D C1D 1.487(12) . ?
C2D C3D 1.332(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(13) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.407(13) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 S2 85.09(14) . . ?
N1 Pt1 S2 176.06(18) . . ?
N1 Pt1 O1 98.8(2) . . ?
C1 Pt1 S2 95.2(2) . . ?
C1 Pt1 O1 178.9(3) . . ?
C1 Pt1 N1 80.8(3) . . ?
C7 S1 C8 89.4(4) . . ?
C14 S2 Pt1 99.5(3) . . ?
N2 O1 Pt1 114.8(4) . . ?
O1 N2 C14 121.8(6) . . ?
O1 N2 C18 116.1(6) . . ?
C18 N2 C14 122.1(7) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(7) . . ?
C7 N1 Pt1 113.1(6) . . ?
C7 N1 C13 112.0(7) . . ?
C13 N1 Pt1 134.8(5) . . ?
O2D C4D C5D 122.3(7) . . ?
O2D C4D C3D 121.4(7) . . ?
C5D C4D C3D 116.2(7) . . ?
C5D C6D Br4D 123.2(6) . . ?
C5D C6D C1D 122.4(7) . . ?
C1D C6D Br4D 114.4(5) . . ?
C4D C5D Br3D 115.2(6) . . ?
C6D C5D Br3D 123.3(6) . . ?
C6D C5D C4D 121.5(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.5(8) . . ?
N2 C14 S2 118.8(6) . . ?
N2 C14 C15 117.6(7) . . ?
C15 C14 S2 123.6(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(8) . . ?
N2 C18 H18 119.5 . . ?
N2 C18 C17 120.9(7) . . ?
C17 C18 H18 119.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(8) . . ?
C4 C3 H3 119.0 . . ?
C13 C8 S1 110.1(6) . . ?
C9 C8 S1 127.8(6) . . ?
C9 C8 C13 122.1(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(8) . . ?
C5 C6 C7 124.9(7) . . ?
C5 C6 C1 122.0(8) . . ?
C1 C6 C7 113.0(7) . . ?
C1D C2D Br1D 115.3(6) . . ?
C3D C2D Br1D 122.1(6) . . ?
C3D C2D C1D 122.7(7) . . ?
N1 C7 S1 115.2(6) . . ?
N1 C7 C6 118.3(7) . . ?
C6 C7 S1 126.5(6) . . ?
O1D C1D C6D 122.3(8) . . ?
O1D C1D C2D 122.0(8) . . ?
C2D C1D C6D 115.6(7) . . ?
C2 C1 Pt1 128.8(6) . . ?
C2 C1 C6 116.8(7) . . ?
C6 C1 Pt1 114.4(5) . . ?
C4D C3D Br2D 114.6(6) . . ?
C2D C3D Br2D 123.9(6) . . ?
C2D C3D C4D 121.5(7) . . ?
C12 C13 C8 120.4(7) . . ?
N1 C13 C12 126.2(7) . . ?
N1 C13 C8 113.3(7) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.3(8) . . ?
C10 C11 H11 119.3 . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.6(7) . . ?
C10 C9 H9 121.7 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.9(7) . . ?
C9 C10 H10 119.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(8) . . ?
C17 C16 H16 120.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.7 . . ?
C18 C17 C16 118.2(8) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S2 C14 N2 0.3(6) . . . . ?
Pt1 S2 C14 C15 -179.0(6) . . . . ?
Pt1 O1 N2 C14 -2.4(8) . . . . ?
Pt1 O1 N2 C18 177.8(5) . . . . ?
Pt1 N1 C7 S1 177.4(3) . . . . ?
Pt1 N1 C7 C6 -5.1(8) . . . . ?
Pt1 N1 C13 C12 2.5(12) . . . . ?
Pt1 N1 C13 C8 -179.0(6) . . . . ?
Br4D C6D C5D Br3D -2.0(9) . . . . ?
Br4D C6D C5D C4D 178.9(6) . . . . ?
Br4D C6D C1D O1D 4.2(10) . . . . ?
Br4D C6D C1D C2D -178.0(5) . . . . ?
Br1D C2D C1D O1D -3.4(10) . . . . ?
Br1D C2D C1D C6D 178.8(5) . . . . ?
Br1D C2D C3D Br2D 2.2(10) . . . . ?
Br1D C2D C3D C4D 179.1(6) . . . . ?
S1 C8 C13 C12 -179.2(6) . . . . ?
S1 C8 C13 N1 2.2(8) . . . . ?
S1 C8 C9 C10 179.1(6) . . . . ?
O1 N2 C14 S2 1.3(10) . . . . ?
O1 N2 C14 C15 -179.3(6) . . . . ?
O1 N2 C18 C17 -178.3(7) . . . . ?
O2D C4D C5D Br3D -1.8(10) . . . . ?
O2D C4D C5D C6D 177.4(7) . . . . ?
O2D C4D C3D Br2D 1.0(10) . . . . ?
O2D C4D C3D C2D -176.2(7) . . . . ?
N2 C18 C17 C16 -2.2(12) . . . . ?
C12 C11 C10 C9 1.6(13) . . . . ?
C5D C4D C3D Br2D 179.4(5) . . . . ?
C5D C4D C3D C2D 2.2(11) . . . . ?
C5D C6D C1D O1D -175.8(8) . . . . ?
C5D C6D C1D C2D 2.0(11) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C14 N2 C18 C17 1.8(12) . . . . ?
C14 C15 C16 C17 2.1(12) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C18 N2 C14 S2 -178.9(6) . . . . ?
C18 N2 C14 C15 0.5(11) . . . . ?
C3 C2 C1 Pt1 -178.4(6) . . . . ?
C3 C2 C1 C6 -0.5(11) . . . . ?
C8 S1 C7 N1 2.3(6) . . . . ?
C8 S1 C7 C6 -175.0(7) . . . . ?
C8 C9 C10 C11 -0.9(12) . . . . ?
C5 C6 C7 S1 1.4(11) . . . . ?
C5 C6 C7 N1 -175.8(7) . . . . ?
C5 C6 C1 Pt1 -179.7(6) . . . . ?
C5 C6 C1 C2 2.1(11) . . . . ?
C6 C5 C4 C3 1.1(12) . . . . ?
C7 S1 C8 C13 -2.5(6) . . . . ?
C7 S1 C8 C9 178.5(8) . . . . ?
C7 N1 C13 C12 -179.1(7) . . . . ?
C7 N1 C13 C8 -0.6(9) . . . . ?
C7 C6 C1 Pt1 2.6(8) . . . . ?
C7 C6 C1 C2 -175.6(7) . . . . ?
C1D C6D C5D Br3D 178.1(6) . . . . ?
C1D C6D C5D C4D -1.1(11) . . . . ?
C1D C2D C3D Br2D -178.2(6) . . . . ?
C1D C2D C3D C4D -1.3(12) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C1 C6 C7 S1 179.0(6) . . . . ?
C1 C6 C7 N1 1.8(10) . . . . ?
C3D C4D C5D Br3D 179.8(5) . . . . ?
C3D C4D C5D C6D -1.0(11) . . . . ?
C3D C2D C1D O1D 177.0(8) . . . . ?
C3D C2D C1D C6D -0.8(11) . . . . ?
C13 C12 C11 C10 -1.5(12) . . . . ?
C13 N1 C7 S1 -1.4(8) . . . . ?
C13 N1 C7 C6 176.1(7) . . . . ?
C13 C8 C9 C10 0.2(12) . . . . ?
C11 C12 C13 N1 179.1(7) . . . . ?
C11 C12 C13 C8 0.8(11) . . . . ?
C9 C8 C13 C12 -0.1(12) . . . . ?
C9 C8 C13 N1 -178.6(7) . . . . ?
C16 C15 C14 S2 176.9(6) . . . . ?
C16 C15 C14 N2 -2.5(12) . . . . ?
C4 C5 C6 C7 175.0(7) . . . . ?
C4 C5 C6 C1 -2.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_0ver0-22708_rav711_100_auto
_database_code_depnum_ccdc_archive 'CCDC 2303439'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N2 O Pt S2, C6 I4 O2'
_chemical_formula_sum            'C24 H12 I4 N2 O3 Pt S2'
_chemical_formula_weight         1143.17
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H12 N2 O3 Pt S2 I4 '
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'
I I -0.3257 6.8362 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.1811(3)
_cell_length_b                   8.19870(10)
_cell_length_c                   17.8672(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2663.31(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.2680
_cell_measurement_theta_min      4.7910
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    47.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15387
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         4.865
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00 116.00   0.50    0.58    --   47.35 140.00-131.00   90
  2  ω     71.00  98.00   0.50    0.58    --   47.35 129.00  55.00   54
  3  ω   -167.00-141.00   0.50    2.32    -- -106.00 -86.00-131.00   52
  4  ω   -158.00 -99.00   0.50    2.32    -- -106.00 -36.00  35.00  118
  5  ω   -107.00 -39.00   0.50    2.32    -- -106.00 129.00  55.00  136
  6  ω     52.00 101.00   0.50    2.32    --  113.25-129.00 -17.00   98
  7  ω    -26.00  25.00   0.50    0.58    --  -47.35  19.00 -90.00  102
  8  ω    -26.00  20.00   0.50    0.58    --  -47.35  19.00 -30.00   92
  9  ω     83.00 108.00   0.50    0.58    --   47.35 125.00-180.00   50
 10  ω    -71.00 -38.00   0.50    2.32    -- -106.00  61.00 -90.00   66
 11  ω    -70.00 -43.00   0.50    2.32    -- -106.00  61.00-150.00   54
 12  ω     56.00 107.00   0.50    2.32    --  113.25-125.00-180.00  102
 13  ω     67.00 106.00   0.50    2.32    --  113.25 -77.00-180.00   78
 14  ω     46.00 101.00   0.50    2.32    --  113.25 -77.00 120.00  110
 15  ω     42.00  67.00   0.50    2.32    --  113.25 -61.00 -60.00   50
 16  ω     42.00  67.00   0.50    2.32    --  113.25 -61.00  30.00   50
 17  ω     22.00  95.00   0.50    0.58    --   47.35-129.00 -17.00  146
 18  ω   -112.00 -80.00   0.50    0.58    --  -47.35-125.00 -90.00   64
 19  ω   -100.00 -74.00   0.50    0.58    --  -47.35-129.00 -17.00   52
 20  ω    -26.00  22.00   0.50    0.58    --  -47.35  19.00  90.00   96
 21  ω    -42.00   3.00   0.50    0.58    --  -47.35  37.00 150.00   90
 22  ω     33.00  62.00   0.50    0.58    --   47.35 -57.00-150.00   58
 23  ω     15.00  77.00   0.50    0.58    --   47.35-125.00-120.00  124
 24  ω    -13.00  13.00   0.50    0.58    --   47.35 -57.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228244000
_diffrn_orient_matrix_UB_12      -0.0346320000
_diffrn_orient_matrix_UB_13      0.0815009000
_diffrn_orient_matrix_UB_21      -0.0718604000
_diffrn_orient_matrix_UB_22      0.0789144000
_diffrn_orient_matrix_UB_23      0.0279034000
_diffrn_orient_matrix_UB_31      -0.0386901000
_diffrn_orient_matrix_UB_32      -0.1669435000
_diffrn_orient_matrix_UB_33      -0.0036841000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.810
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                4430
_reflns_number_total             4529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 1825 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+5.1546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C5(H5), C2(H2), C3(H3), C15(H15), C18(H18), C10(H10),
 C11(H11), C17(H17), C9(H9), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.42168(2) 0.91738(5) 0.46753(3) 0.01538(12) Uani 1 1 d . . . . .
I2D I 0.62014(4) 0.17480(9) 0.51817(5) 0.02339(17) Uani 1 1 d . . . . .
I4D I 0.28180(4) 0.58254(8) 0.48770(4) 0.02480(19) Uani 1 1 d . . . . .
I1D I 0.51667(4) 0.31051(9) 0.68365(4) 0.02489(17) Uani 1 1 d . . . . .
I3D I 0.37949(5) 0.43084(10) 0.32399(5) 0.0292(2) Uani 1 1 d . . . . .
S2 S 0.43291(16) 0.9057(3) 0.34325(17) 0.0204(6) Uani 1 1 d . . . . .
S1 S 0.47446(17) 0.8421(4) 0.71084(17) 0.0259(6) Uani 1 1 d . . . . .
O1 O 0.3219(4) 1.0374(9) 0.4464(4) 0.0191(16) Uani 1 1 d . . . . .
O2D O 0.5310(5) 0.3072(10) 0.3813(5) 0.0262(19) Uani 1 1 d . . . . .
O1D O 0.3849(5) 0.5110(11) 0.6211(5) 0.0277(19) Uani 1 1 d . . . . .
N2 N 0.3031(5) 1.0446(11) 0.3722(5) 0.0176(19) Uani 1 1 d . . . . .
C6D C 0.3836(6) 0.4649(14) 0.4907(7) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.5150(6) 0.7975(12) 0.4885(7) 0.018(2) Uani 1 1 d . . . . .
C12 C 0.3106(7) 1.0839(14) 0.6208(8) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.2953 1.1057 0.5710 0.032 Uiso 1 1 calc R U . . .
N1 N 0.4194(5) 0.9229(11) 0.5817(6) 0.020(2) Uani 1 1 d . . . . .
C4D C 0.4948(6) 0.3344(13) 0.4377(7) 0.019(2) Uani 1 1 d . . . . .
C1D C 0.4150(6) 0.4474(14) 0.5673(7) 0.017(2) Uani 1 1 d . . . . .
C2D C 0.4839(6) 0.3531(13) 0.5745(7) 0.021(2) Uani 1 1 d . . . . .
C3D C 0.5209(5) 0.3009(12) 0.5134(7) 0.016(2) Uani 1 1 d . . . . .
C4 C 0.6450(7) 0.6465(13) 0.5380(9) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.6896 0.5973 0.5541 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5310(6) 0.7754(13) 0.5666(7) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.3494(6) 0.9882(13) 0.3172(6) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.5946(7) 0.7011(14) 0.5889(8) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.6040 0.6872 0.6408 0.032 Uiso 1 1 calc R U . . .
C5D C 0.4194(6) 0.4112(12) 0.4305(7) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.5659(6) 0.7362(13) 0.4391(7) 0.021(2) Uani 1 1 d . . . . .
H2 H 0.5566 0.7438 0.3869 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6300(6) 0.6641(13) 0.4632(8) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.6645 0.6257 0.4273 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3267(7) 1.0081(14) 0.2441(7) 0.026(3) Uani 1 1 d . . . . .
H15 H 0.3590 0.9765 0.2050 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2362(7) 1.1089(13) 0.3562(8) 0.024(3) Uani 1 1 d . . . . .
H18 H 0.2055 1.1469 0.3955 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2947(8) 1.1173(17) 0.7548(8) 0.036(3) Uani 1 1 d . . . . .
H10 H 0.2679 1.1648 0.7949 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4755(6) 0.8450(13) 0.6143(7) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.2716(7) 1.1441(15) 0.6814(8) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.2281 1.2053 0.6727 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2133(7) 1.1188(15) 0.2846(8) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.1652 1.1584 0.2742 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3940(7) 0.9593(14) 0.7098(8) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.3561(7) 1.0229(16) 0.7704(7) 0.030(3) Uani 1 1 d . . . . .
H9 H 0.3714 1.0026 0.8204 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3731(6) 0.9899(14) 0.6353(7) 0.021(2) Uani 1 1 d . . . . .
C16 C 0.2589(8) 1.0718(14) 0.2256(9) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.2440 1.0833 0.1749 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 S2 2.232(3) . ?
Pt1 O1 2.098(8) . ?
Pt1 C1 1.997(11) . ?
Pt1 N1 2.040(12) . ?
I2D C3D 2.082(10) . ?
I4D C6D 2.087(11) . ?
I1D C2D 2.070(12) . ?
I3D C5D 2.043(13) . ?
S2 C14 1.725(12) . ?
S1 C7 1.725(12) . ?
S1 C8 1.750(14) . ?
O1 N2 1.370(12) . ?
O2D C4D 1.223(15) . ?
O1D C1D 1.224(15) . ?
N2 C14 1.375(15) . ?
N2 C18 1.355(15) . ?
C6D C1D 1.490(17) . ?
C6D C5D 1.332(18) . ?
C1 C6 1.437(17) . ?
C1 C2 1.374(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(18) . ?
C12 C13 1.397(18) . ?
N1 C7 1.337(16) . ?
N1 C13 1.389(16) . ?
C4D C3D 1.459(16) . ?
C4D C5D 1.514(16) . ?
C1D C2D 1.476(16) . ?
C2D C3D 1.352(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(19) . ?
C4 C3 1.37(2) . ?
C6 C5 1.367(17) . ?
C6 C7 1.438(17) . ?
C14 C15 1.380(17) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.376(17) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.379(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.35(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C10 C9 1.39(2) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.40(2) . ?
C8 C9 1.386(19) . ?
C8 C13 1.406(18) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 S2 85.4(2) . . ?
C1 Pt1 S2 95.0(3) . . ?
C1 Pt1 O1 178.4(4) . . ?
C1 Pt1 N1 80.8(4) . . ?
N1 Pt1 S2 175.7(3) . . ?
N1 Pt1 O1 98.8(3) . . ?
C14 S2 Pt1 99.8(4) . . ?
C7 S1 C8 89.5(6) . . ?
N2 O1 Pt1 114.3(6) . . ?
O1 N2 C14 121.5(9) . . ?
C18 N2 O1 116.5(10) . . ?
C18 N2 C14 122.0(10) . . ?
C1D C6D I4D 114.1(8) . . ?
C5D C6D I4D 124.5(9) . . ?
C5D C6D C1D 121.4(11) . . ?
C6 C1 Pt1 114.6(8) . . ?
C2 C1 Pt1 129.2(9) . . ?
C2 C1 C6 116.2(10) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.9(13) . . ?
C13 C12 H12 121.1 . . ?
C7 N1 Pt1 114.2(8) . . ?
C7 N1 C13 110.5(11) . . ?
C13 N1 Pt1 135.3(8) . . ?
O2D C4D C3D 123.7(11) . . ?
O2D C4D C5D 119.5(11) . . ?
C3D C4D C5D 116.8(10) . . ?
O1D C1D C6D 120.6(11) . . ?
O1D C1D C2D 122.3(11) . . ?
C2D C1D C6D 117.1(10) . . ?
C1D C2D I1D 114.5(8) . . ?
C3D C2D I1D 124.3(9) . . ?
C3D C2D C1D 121.2(11) . . ?
C4D C3D I2D 114.4(8) . . ?
C2D C3D I2D 123.8(9) . . ?
C2D C3D C4D 121.8(10) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.7(11) . . ?
C3 C4 H4 120.6 . . ?
C1 C6 C7 112.6(10) . . ?
C5 C6 C1 120.6(11) . . ?
C5 C6 C7 126.7(12) . . ?
N2 C14 S2 118.6(8) . . ?
N2 C14 C15 116.9(10) . . ?
C15 C14 S2 124.4(9) . . ?
C4 C5 C6 121.4(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6D C5D I3D 123.5(9) . . ?
C6D C5D C4D 120.8(11) . . ?
C4D C5D I3D 115.7(8) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.7(12) . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 121.3(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(13) . . ?
C16 C15 H15 118.6 . . ?
N2 C18 H18 120.0 . . ?
C17 C18 N2 120.1(12) . . ?
C17 C18 H18 120.0 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(12) . . ?
N1 C7 S1 115.7(9) . . ?
N1 C7 C6 117.8(11) . . ?
C6 C7 S1 126.5(9) . . ?
C12 C11 C10 121.7(13) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.1(12) . . ?
C16 C17 H17 119.5 . . ?
C9 C8 S1 127.8(11) . . ?
C9 C8 C13 122.6(12) . . ?
C13 C8 S1 109.5(10) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 C10 116.9(12) . . ?
C8 C9 H9 121.5 . . ?
C12 C13 C8 119.6(12) . . ?
N1 C13 C12 125.7(12) . . ?
N1 C13 C8 114.7(11) . . ?
C15 C16 C17 117.0(13) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?

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 S2 C14 N2 3.7(9) . . . . ?
Pt1 S2 C14 C15 -179.1(9) . . . . ?
Pt1 O1 N2 C14 -4.7(12) . . . . ?
Pt1 O1 N2 C18 174.7(7) . . . . ?
Pt1 C1 C6 C5 -177.4(8) . . . . ?
Pt1 C1 C6 C7 0.0(11) . . . . ?
Pt1 C1 C2 C3 176.3(8) . . . . ?
Pt1 N1 C7 S1 -178.4(5) . . . . ?
Pt1 N1 C7 C6 2.8(12) . . . . ?
Pt1 N1 C13 C12 -1.8(17) . . . . ?
Pt1 N1 C13 C8 179.2(8) . . . . ?
I4D C6D C1D O1D -5.9(14) . . . . ?
I4D C6D C1D C2D 175.0(7) . . . . ?
I4D C6D C5D I3D -1.3(14) . . . . ?
I4D C6D C5D C4D 177.0(7) . . . . ?
I1D C2D C3D I2D -2.4(13) . . . . ?
I1D C2D C3D C4D 179.8(8) . . . . ?
S2 C14 C15 C16 178.8(9) . . . . ?
S1 C8 C9 C10 177.7(9) . . . . ?
S1 C8 C13 C12 -179.1(8) . . . . ?
S1 C8 C13 N1 0.0(12) . . . . ?
O1 N2 C14 S2 0.3(13) . . . . ?
O1 N2 C14 C15 -177.1(9) . . . . ?
O1 N2 C18 C17 -179.3(10) . . . . ?
O2D C4D C3D I2D -7.4(14) . . . . ?
O2D C4D C3D C2D 170.6(11) . . . . ?
O2D C4D C5D I3D 8.8(13) . . . . ?
O2D C4D C5D C6D -169.7(11) . . . . ?
O1D C1D C2D I1D 8.2(14) . . . . ?
O1D C1D C2D C3D -171.9(11) . . . . ?
N2 C14 C15 C16 -4.0(17) . . . . ?
N2 C18 C17 C16 -3.5(18) . . . . ?
C6D C1D C2D I1D -172.7(8) . . . . ?
C6D C1D C2D C3D 7.2(15) . . . . ?
C1 C6 C5 C4 0.3(17) . . . . ?
C1 C6 C7 S1 179.4(8) . . . . ?
C1 C6 C7 N1 -1.9(13) . . . . ?
C1 C2 C3 C4 1.7(17) . . . . ?
C1D C6D C5D I3D 179.9(8) . . . . ?
C1D C6D C5D C4D -1.7(16) . . . . ?
C1D C2D C3D I2D 177.7(7) . . . . ?
C1D C2D C3D C4D -0.1(16) . . . . ?
C3D C4D C5D I3D -172.8(7) . . . . ?
C3D C4D C5D C6D 8.7(15) . . . . ?
C6 C1 C2 C3 -2.8(15) . . . . ?
C14 N2 C18 C17 0.1(16) . . . . ?
C14 C15 C16 C17 0.8(18) . . . . ?
C5 C4 C3 C2 0.5(17) . . . . ?
C5 C6 C7 S1 -3.4(17) . . . . ?
C5 C6 C7 N1 175.3(10) . . . . ?
C5D C6D C1D O1D 172.9(11) . . . . ?
C5D C6D C1D C2D -6.2(16) . . . . ?
C5D C4D C3D I2D 174.3(7) . . . . ?
C5D C4D C3D C2D -7.7(15) . . . . ?
C2 C1 C6 C5 1.8(15) . . . . ?
C2 C1 C6 C7 179.2(9) . . . . ?
C3 C4 C5 C6 -1.5(18) . . . . ?
C18 N2 C14 S2 -179.1(8) . . . . ?
C18 N2 C14 C15 3.6(15) . . . . ?
C18 C17 C16 C15 3.0(18) . . . . ?
C7 S1 C8 C9 -176.0(11) . . . . ?
C7 S1 C8 C13 0.9(9) . . . . ?
C7 N1 C13 C12 177.8(10) . . . . ?
C7 N1 C13 C8 -1.2(13) . . . . ?
C7 C6 C5 C4 -176.7(11) . . . . ?
C11 C12 C13 N1 -178.6(11) . . . . ?
C11 C12 C13 C8 0.3(16) . . . . ?
C11 C10 C9 C8 1.2(18) . . . . ?
C8 S1 C7 N1 -1.7(9) . . . . ?
C8 S1 C7 C6 177.0(10) . . . . ?
C9 C10 C11 C12 -2.9(19) . . . . ?
C9 C8 C13 C12 -2.0(17) . . . . ?
C9 C8 C13 N1 177.1(10) . . . . ?
C13 C12 C11 C10 2.0(18) . . . . ?
C13 N1 C7 S1 2.0(11) . . . . ?
C13 N1 C7 C6 -176.9(9) . . . . ?
C13 C8 C9 C10 1.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.186
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_20461_rav-592_auto
_database_code_depnum_ccdc_archive 'CCDC 2303440'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N2 O Pt S2, C6 F4 O2'
_chemical_formula_sum            'C24 H12 F4 N2 O3 Pt S2'
_chemical_formula_weight         711.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H24 F4 N4 O4 Pt2 S4 '
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'
F F 0.0727 0.0534 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.30130(10)
_cell_length_b                   8.15735(11)
_cell_length_c                   18.77600(17)
_cell_angle_alpha                101.8971(10)
_cell_angle_beta                 92.8080(9)
_cell_angle_gamma                101.3060(11)
_cell_volume                     1068.36(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.3600
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    14.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25786
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.967
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -15.00   0.50    0.13    --  -47.35 114.00 -99.00  144
  2  ω    -83.00 -50.00   0.50    0.13    --  -47.35-171.00  28.00   66
  3  ω     83.00 110.00   0.50    0.13    --   47.35 171.00  42.00   54
  4  ω     45.00  74.00   0.50    0.13    --   47.35 171.00  42.00   58
  5  ω     36.00  62.00   0.50    0.13    --   47.35-114.00 170.00   52
  6  ω   -105.00 -80.00   0.50    0.50    -- -106.00-114.00 170.00   50
  7  ω   -100.00 -71.00   0.50    0.50    -- -106.00 114.00 -99.00   58
  8  ω   -143.00-116.00   0.50    0.50    -- -106.00 171.00  42.00   54
  9  ω   -152.00-124.00   0.50    0.50    -- -106.00-114.00 170.00   56
 10  ω     65.00 102.00   0.50    0.50    --  113.25-171.00  28.00   74
 11  ω    110.00 145.00   0.50    0.50    --  113.25-171.00  28.00   70
 12  ω     74.00 109.00   0.50    0.50    --  113.25-114.00 170.00   70
 13  ω   -119.00 -74.00   0.50    0.13    --  -47.35-125.00-120.00   90
 14  ω   -118.00 -78.00   0.50    0.13    --  -47.35 171.00  42.00   80
 15  ω   -119.00 -73.00   0.50    0.13    --  -47.35-125.00 -30.00   92
 16  ω   -110.00 -77.00   0.50    0.13    --  -47.35-125.00 -90.00   66
 17  ω   -118.00 -73.00   0.50    0.13    --  -47.35-125.00 -60.00   90
 18  ω    -24.00  25.00   0.50    0.13    --  -47.35  19.00-180.00   98
 19  ω     54.00  79.00   0.50    0.13    --   47.35-171.00  28.00   50
 20  ω     76.00 115.00   0.50    0.13    --   47.35 125.00 -30.00   78
 21  ω    -21.00   4.00   0.50    0.13    --   47.35 -19.00 -90.00   50
 22  ω    -22.00  22.00   0.50    0.13    --   47.35 -19.00 -30.00   88
 23  ω   -143.00-110.00   0.50    0.50    -- -106.00 -45.00-180.00   66
 24  ω   -177.00-151.00   0.50    0.50    -- -106.00-125.00-150.00   52
 25  ω   -108.00 -34.00   0.50    0.50    -- -106.00 110.00  28.84  148
 26  ω   -105.00 -34.00   0.50    0.50    -- -106.00  77.00 -90.00  142
 27  ω   -171.00-101.00   0.50    0.50    -- -106.00 -45.00-150.00  140
 28  ω   -107.00 -69.00   0.50    0.50    -- -106.00 106.00 177.89   76
 29  ω   -145.00 -75.00   0.50    0.50    -- -106.00-125.00-150.00  140
 30  ω   -159.00 -94.00   0.50    0.50    -- -106.00 -30.00   0.00  130
 31  ω   -108.00 -34.00   0.50    0.50    -- -106.00 125.00  60.00  148
 32  ω    -64.00 -39.00   0.50    0.50    -- -106.00 106.00 177.89   50
 33  ω   -176.00 -93.00   0.50    0.50    -- -106.00 -30.00-120.00  166
 34  ω     81.00 106.00   0.50    0.50    --  113.25 -94.00-150.00   50
 35  ω     42.00  72.00   0.50    0.50    --  113.25 -94.00-150.00   60
 36  ω     42.00  71.00   0.50    0.50    --  113.25 -61.00-150.00   58
 37  ω    129.00 171.00   0.50    0.50    --  113.25  30.00  30.00   84
 38  ω     62.00 107.00   0.50    0.50    --  113.25-125.00  60.00   90
 39  ω     45.00  78.00   0.50    0.50    --  113.25-125.00-150.00   66
 40  ω     62.00  87.00   0.50    0.50    --  113.25 -77.00   0.00   50
 41  ω    101.00 176.00   0.50    0.50    --  113.25  45.00  60.00  150
 42  ω     45.00  71.00   0.50    0.50    --  113.25 -61.00 -30.00   52
 43  ω     67.00 110.00   0.50    0.50    --  113.25-125.00  30.00   86
 44  ω     42.00  67.00   0.50    0.50    --  113.25 -61.00 120.00   50
 45  ω    107.00 173.00   0.50    0.50    --  113.25  45.00  90.00  132
 46  ω     46.00  71.00   0.50    0.50    --  113.25 -61.00 -60.00   50
 47  ω     47.00 104.00   0.50    0.50    --  113.25 -77.00  60.00  114
 48  ω    119.00 156.00   0.50    0.50    --  113.25 114.00 -99.00   74
 49  ω     76.00 102.00   0.50    0.13    --   47.35   0.00  30.00   52
 50  ω     68.00  94.00   0.50    0.13    --   22.00  65.00 133.09   52
 51  ω      4.00  39.00   0.50    0.13    --   22.00  65.00 133.09   70
 52  ω     -8.00  17.00   0.50    0.13    --   26.00 101.00 -22.72   50
 53  ω    -68.00 -42.00   0.50    0.13    --  -34.00 122.00  18.60   52
 54  ω      8.00  33.00   0.50    0.13    --   38.00  92.00 -21.26   50
 55  ω     16.00  41.00   0.50    0.13    --   42.00  85.00  13.35   50
 56  ω     17.00  42.00   0.50    0.13    --   46.00  90.00 158.42   50
 57  ω    -60.00 -35.00   0.50    0.13    --  -47.35 -37.00 -60.00   50
 58  ω     34.00  60.00   0.50    0.13    --   47.35  57.00-120.00   52
 59  ω     25.00  50.00   0.50    0.13    --   47.35  77.00 -90.00   50
 60  ω     33.00  59.00   0.50    0.13    --   47.35  57.00-180.00   52
 61  ω     46.00  91.00   0.50    0.13    --   47.35  19.00   0.00   90
 62  ω     30.00  66.00   0.50    0.13    --   50.00  74.00  46.76   72
 63  ω     30.00  56.00   0.50    0.13    --   50.00  77.00 116.64   52
 64  ω     33.00  59.00   0.50    0.13    --   54.00  77.00 170.00   52
 65  ω     32.00  58.00   0.50    0.13    --   54.00  77.00 -46.06   52
 66  ω     35.00  61.00   0.50    0.13    --   54.00  76.00  81.04   52
 67  ω     36.00  61.00   0.50    0.13    --   58.00  76.00 -92.54   50
 68  ω     35.00  62.00   0.50    0.13    --   58.00  77.00 -12.38   54
 69  ω     36.00  65.00   0.50    0.13    --   58.00  77.00 124.13   58
 70  ω     40.00  66.00   0.50    0.13    --   62.00  76.00-166.57   52
 71  ω     40.00  66.00   0.50    0.13    --   62.00  75.00 175.16   52
 72  ω     40.00  65.00   0.50    0.13    --   62.00  76.00   9.47   50
 73  ω    -70.00 -45.00   0.50    0.13    --  -66.00 -72.00  11.44   50
 74  ω    -69.00 -43.00   0.50    0.13    --  -66.00 -77.00  56.95   52
 75  ω    -69.00 -44.00   0.50    0.13    --  -66.00 -77.00 -29.92   50
 76  ω     43.00  69.00   0.50    0.13    --   66.00  77.00-133.31   52
 77  ω    -72.00 -47.00   0.50    0.13    --  -70.00 -77.00 -22.57   50
 78  ω    -79.00 -54.00   0.50    0.13    --  -70.00 -59.00 -84.61   50
 79  ω     48.00  80.00   0.50    0.13    --   70.00  76.00 127.30   64
 80  ω    -82.00 -56.00   0.50    0.13    --  -74.00 -66.00-176.35   52
 81  ω     52.00  78.00   0.50    0.13    --   74.00  75.00  77.85   52
 82  ω     52.00  85.00   0.50    0.13    --   74.00  76.00  12.67   66
 83  ω    -82.00 -56.00   0.50    0.50    --  -78.00 -75.00 -96.60   52
 84  ω    -87.00 -61.00   0.50    0.50    --  -82.00 -74.00-175.01   52
 85  ω    -88.00 -62.00   0.50    0.50    --  -82.00 -70.00  18.27   52
 86  ω    -85.00 -60.00   0.50    0.50    --  -82.00 -75.00 132.87   50
 87  ω    -86.00 -60.00   0.50    0.50    --  -82.00 -74.00  32.40   52
 88  ω    -88.00 -62.00   0.50    0.50    --  -82.00 -72.00-106.11   52
 89  ω    -90.00 -65.00   0.50    0.50    --  -82.00 -62.00 -45.61   50
 90  ω    -86.00 -61.00   0.50    0.50    --  -82.00 -73.00 144.97   50
 91  ω    -89.00 -63.00   0.50    0.50    --  -82.00 -71.00 -82.63   52
 92  ω    -91.00 -66.00   0.50    0.50    --  -86.00 -71.00-112.51   50
 93  ω   -106.00 -71.00   0.50    0.50    --  -86.00 -64.00 107.76   70
 94  ω    -95.00 -69.00   0.50    0.50    --  -86.00 -65.00  73.05   52
 95  ω    -93.00 -68.00   0.50    0.50    --  -90.00 -75.00  -8.49   50
 96  ω   -100.00 -74.00   0.50    0.50    --  -90.00 -62.00-163.79   52
 97  ω    -97.00 -71.00   0.50    0.50    --  -90.00 -73.00 -57.57   52
 98  ω    -95.00 -70.00   0.50    0.50    --  -90.00 -71.00 164.76   50
 99  ω    -94.00 -69.00   0.50    0.50    --  -90.00 -73.00  78.65   50
100  ω    -97.00 -71.00   0.50    0.50    --  -90.00 -71.00-116.61   52
101  ω   -101.00 -75.00   0.50    0.50    --  -90.00 -59.00-151.93   52
102  ω    -97.00 -72.00   0.50    0.50    --  -90.00 -66.00  98.30   50
103  ω   -101.00 -76.00   0.50    0.50    --  -94.00 -64.00   6.99   50
104  ω   -103.00 -78.00   0.50    0.50    --  -98.00 -69.00  74.88   50
105  ω   -107.00 -81.00   0.50    0.50    --  -98.00 -64.00 -81.26   52
106  ω   -162.00-136.00   0.50    0.50    --  -98.00 -64.00 -81.26   52
107  ω   -162.00-131.00   0.50    0.50    --  -98.00 -69.00  74.88   62
108  ω   -108.00 -82.00   0.50    0.50    --  -98.00 -61.00 141.00   52
109  ω   -136.00 -75.00   0.50    0.50    --  -98.00 -77.00 -38.86  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1111609000
_diffrn_orient_matrix_UB_12      0.0183655000
_diffrn_orient_matrix_UB_13      0.0678276000
_diffrn_orient_matrix_UB_21      0.1742368000
_diffrn_orient_matrix_UB_22      -0.0078476000
_diffrn_orient_matrix_UB_23      0.0478515000
_diffrn_orient_matrix_UB_31      0.0631737000
_diffrn_orient_matrix_UB_32      0.1964299000
_diffrn_orient_matrix_UB_33      0.0142179000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3821
_reflns_number_total             4019
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.7024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C11(H11), C5(H5), C18(H18), C15(H15), C9(H9), C4(H4),
 C17(H17), C3(H3), C2(H2), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.22123(2) 0.58409(2) 0.72630(2) 0.01607(6) Uani 1 1 d . . . . .
S1 S 0.31067(11) 0.82740(10) 0.96585(4) 0.02090(16) Uani 1 1 d . . . . .
S2 S 0.10319(11) 0.51456(10) 0.60916(4) 0.02070(16) Uani 1 1 d . . . . .
F1D F 0.1085(3) 0.2842(2) 0.85006(10) 0.0269(4) Uani 1 1 d . . . . .
F3D F 0.1422(3) -0.0349(3) 0.56479(11) 0.0293(4) Uani 1 1 d . . . . .
F2D F 0.3996(3) 0.1261(3) 0.81276(11) 0.0298(5) Uani 1 1 d . . . . .
F4D F -0.1581(3) 0.1039(3) 0.60311(11) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.4267(3) 0.4514(3) 0.68961(12) 0.0208(5) Uani 1 1 d . . . . .
O1D O -0.1711(3) 0.2606(3) 0.74446(13) 0.0226(5) Uani 1 1 d . . . . .
O2D O 0.4213(3) -0.0134(3) 0.66981(14) 0.0275(5) Uani 1 1 d . . . . .
N1 N 0.3213(4) 0.6583(3) 0.83492(15) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.4151(4) 0.3919(3) 0.61605(15) 0.0194(6) Uani 1 1 d . . . . .
C7 C 0.2264(5) 0.7599(4) 0.87491(18) 0.0192(7) Uani 1 1 d . . . . .
C6 C 0.0662(4) 0.7998(4) 0.83909(18) 0.0181(6) Uani 1 1 d . . . . .
C12 C 0.5966(5) 0.5250(4) 0.85056(18) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.5862 0.4657 0.8009 0.024 Uiso 1 1 calc R . . . .
C1 C 0.0303(4) 0.7158(4) 0.76430(18) 0.0184(6) Uani 1 1 d . . . . .
C5D C 0.1292(5) 0.0423(4) 0.63364(18) 0.0229(7) Uani 1 1 d . . . . .
C10 C 0.7544(5) 0.5995(4) 0.97315(19) 0.0230(7) Uani 1 1 d . . . . .
H10 H 0.8529 0.5887 1.0057 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4706(4) 0.6271(4) 0.87564(17) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.7377(5) 0.5125(4) 0.90011(18) 0.0205(7) Uani 1 1 d . . . . .
H11 H 0.8248 0.4433 0.8840 0.025 Uiso 1 1 calc R . . . .
C5 C -0.0470(5) 0.9051(4) 0.87433(19) 0.0220(7) Uani 1 1 d . . . . .
H5 H -0.0181 0.9604 0.9245 0.026 Uiso 1 1 calc R . . . .
C2D C 0.1208(5) 0.2042(4) 0.78169(17) 0.0201(7) Uani 1 1 d . . . . .
C18 C 0.5541(5) 0.3146(4) 0.59079(19) 0.0226(7) Uani 1 1 d . . . . .
H18 H 0.6523 0.3060 0.6240 0.027 Uiso 1 1 calc R . . . .
C4D C 0.2837(5) 0.0454(4) 0.68734(19) 0.0218(7) Uani 1 1 d . . . . .
C6D C -0.0179(5) 0.1123(4) 0.65189(18) 0.0206(7) Uani 1 1 d . . . . .
C15 C 0.2682(5) 0.3404(4) 0.49639(18) 0.0225(7) Uani 1 1 d . . . . .
H15 H 0.1682 0.3483 0.4638 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6304(5) 0.7012(4) 0.99910(18) 0.0211(7) Uani 1 1 d . . . . .
H9 H 0.6422 0.7609 1.0488 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4878(4) 0.7125(4) 0.94952(18) 0.0190(6) Uani 1 1 d . . . . .
C4 C -0.2022(5) 0.9273(4) 0.83480(19) 0.0221(7) Uani 1 1 d . . . . .
H4 H -0.2794 1.0002 0.8573 0.027 Uiso 1 1 calc R . . . .
C3D C 0.2638(5) 0.1268(4) 0.76369(19) 0.0237(7) Uani 1 1 d . . . . .
C17 C 0.5541(5) 0.2483(4) 0.51730(19) 0.0254(7) Uani 1 1 d . . . . .
H17 H 0.6515 0.1940 0.4993 0.030 Uiso 1 1 calc R . . . .
C3 C -0.2441(5) 0.8418(4) 0.76176(19) 0.0236(7) Uani 1 1 d . . . . .
H3 H -0.3529 0.8539 0.7352 0.028 Uiso 1 1 calc R . . . .
C2 C -0.1292(5) 0.7391(4) 0.72718(18) 0.0215(7) Uani 1 1 d . . . . .
H2 H -0.1601 0.6836 0.6771 0.026 Uiso 1 1 calc R . . . .
C1D C -0.0335(5) 0.2003(4) 0.72799(18) 0.0214(7) Uani 1 1 d . . . . .
C14 C 0.2711(5) 0.4088(4) 0.57148(18) 0.0193(6) Uani 1 1 d . . . . .
C16 C 0.4085(5) 0.2623(4) 0.46968(18) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.4063 0.2176 0.4187 0.029 Uiso 1 1 calc R . . . .


_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 S2 2.2383(8) . ?
Pt1 O1 2.080(2) . ?
Pt1 N1 2.057(3) . ?
Pt1 C1 1.994(3) . ?
S1 C7 1.724(3) . ?
S1 C8 1.744(3) . ?
S2 C14 1.731(3) . ?
F1D C2D 1.330(4) . ?
F3D C5D 1.333(4) . ?
F2D C3D 1.322(4) . ?
F4D C6D 1.321(4) . ?
O1 N2 1.359(3) . ?
O1D C1D 1.228(4) . ?
O2D C4D 1.226(4) . ?
N1 C7 1.323(4) . ?
N1 C13 1.395(4) . ?
N2 C18 1.352(4) . ?
N2 C14 1.357(4) . ?
C7 C6 1.445(5) . ?
C6 C1 1.416(5) . ?
C6 C5 1.399(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(5) . ?
C12 C11 1.387(5) . ?
C1 C2 1.393(5) . ?
C5D C4D 1.469(5) . ?
C5D C6D 1.339(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C10 C9 1.385(5) . ?
C13 C8 1.406(5) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(5) . ?
C2D C3D 1.345(5) . ?
C2D C1D 1.466(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.374(5) . ?
C4D C3D 1.477(5) . ?
C6D C1D 1.482(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.403(5) . ?
C15 C16 1.372(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(5) . ?
C2 H2 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 S2 85.30(6) . . ?
N1 Pt1 S2 176.85(7) . . ?
N1 Pt1 O1 97.68(9) . . ?
C1 Pt1 S2 96.44(10) . . ?
C1 Pt1 O1 178.08(11) . . ?
C1 Pt1 N1 80.56(12) . . ?
C7 S1 C8 89.91(16) . . ?
C14 S2 Pt1 99.02(11) . . ?
N2 O1 Pt1 115.03(17) . . ?
C7 N1 Pt1 113.6(2) . . ?
C7 N1 C13 112.6(3) . . ?
C13 N1 Pt1 133.7(2) . . ?
C18 N2 O1 115.8(3) . . ?
C18 N2 C14 122.7(3) . . ?
C14 N2 O1 121.4(3) . . ?
N1 C7 S1 114.5(2) . . ?
N1 C7 C6 117.9(3) . . ?
C6 C7 S1 127.6(3) . . ?
C1 C6 C7 112.9(3) . . ?
C5 C6 C7 124.2(3) . . ?
C5 C6 C1 122.8(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(3) . . ?
C6 C1 Pt1 114.7(2) . . ?
C2 C1 Pt1 129.0(3) . . ?
C2 C1 C6 116.3(3) . . ?
F3D C5D C4D 116.4(3) . . ?
F3D C5D C6D 121.1(3) . . ?
C6D C5D C4D 122.6(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(3) . . ?
N1 C13 C8 112.9(3) . . ?
C12 C13 N1 127.2(3) . . ?
C12 C13 C8 119.9(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
F1D C2D C3D 121.6(3) . . ?
F1D C2D C1D 116.2(3) . . ?
C3D C2D C1D 122.1(3) . . ?
N2 C18 H18 119.8 . . ?
N2 C18 C17 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
O2D C4D C5D 122.2(3) . . ?
O2D C4D C3D 122.3(3) . . ?
C5D C4D C3D 115.5(3) . . ?
F4D C6D C5D 121.6(3) . . ?
F4D C6D C1D 116.6(3) . . ?
C5D C6D C1D 121.8(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.3(3) . . ?
C8 C9 H9 121.3 . . ?
C13 C8 S1 110.1(2) . . ?
C9 C8 S1 128.0(3) . . ?
C9 C8 C13 121.9(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
F2D C3D C2D 121.9(3) . . ?
F2D C3D C4D 116.0(3) . . ?
C2D C3D C4D 122.0(3) . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
O1D C1D C2D 122.9(3) . . ?
O1D C1D C6D 121.2(3) . . ?
C2D C1D C6D 115.8(3) . . ?
N2 C14 S2 119.1(2) . . ?
N2 C14 C15 117.6(3) . . ?
C15 C14 S2 123.3(3) . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S2 C14 N2 1.0(3) . . . . ?
Pt1 S2 C14 C15 -178.1(3) . . . . ?
Pt1 O1 N2 C18 176.1(2) . . . . ?
Pt1 O1 N2 C14 -4.4(4) . . . . ?
Pt1 N1 C7 S1 -178.75(14) . . . . ?
Pt1 N1 C7 C6 2.1(4) . . . . ?
Pt1 N1 C13 C12 -2.0(5) . . . . ?
Pt1 N1 C13 C8 177.8(2) . . . . ?
Pt1 C1 C2 C3 -177.3(2) . . . . ?
S1 C7 C6 C1 -177.0(2) . . . . ?
S1 C7 C6 C5 0.9(5) . . . . ?
F1D C2D C3D F2D -0.1(5) . . . . ?
F1D C2D C3D C4D -176.8(3) . . . . ?
F1D C2D C1D O1D -2.8(5) . . . . ?
F1D C2D C1D C6D 179.5(3) . . . . ?
F3D C5D C4D O2D 2.8(5) . . . . ?
F3D C5D C4D C3D -178.1(3) . . . . ?
F3D C5D C6D F4D 1.8(5) . . . . ?
F3D C5D C6D C1D -179.3(3) . . . . ?
F4D C6D C1D O1D 0.6(5) . . . . ?
F4D C6D C1D C2D 178.4(3) . . . . ?
O1 N2 C18 C17 179.3(3) . . . . ?
O1 N2 C14 S2 2.1(4) . . . . ?
O1 N2 C14 C15 -178.7(3) . . . . ?
O2D C4D C3D F2D -2.7(5) . . . . ?
O2D C4D C3D C2D 174.1(3) . . . . ?
N1 C7 C6 C1 2.1(4) . . . . ?
N1 C7 C6 C5 180.0(3) . . . . ?
N1 C13 C8 S1 1.2(3) . . . . ?
N1 C13 C8 C9 -178.6(3) . . . . ?
N2 C18 C17 C16 -0.1(5) . . . . ?
C7 S1 C8 C13 -0.9(2) . . . . ?
C7 S1 C8 C9 178.8(3) . . . . ?
C7 N1 C13 C12 179.4(3) . . . . ?
C7 N1 C13 C8 -0.9(4) . . . . ?
C7 C6 C1 Pt1 -5.4(3) . . . . ?
C7 C6 C1 C2 176.0(3) . . . . ?
C7 C6 C5 C4 -177.0(3) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
C6 C5 C4 C3 1.4(5) . . . . ?
C12 C13 C8 S1 -179.1(2) . . . . ?
C12 C13 C8 C9 1.2(5) . . . . ?
C1 C6 C5 C4 0.7(5) . . . . ?
C5D C4D C3D F2D 178.2(3) . . . . ?
C5D C4D C3D C2D -4.9(5) . . . . ?
C5D C6D C1D O1D -178.3(3) . . . . ?
C5D C6D C1D C2D -0.6(5) . . . . ?
C10 C9 C8 S1 179.3(3) . . . . ?
C10 C9 C8 C13 -1.0(5) . . . . ?
C13 N1 C7 S1 0.2(3) . . . . ?
C13 N1 C7 C6 -179.0(3) . . . . ?
C13 C12 C11 C10 -0.1(5) . . . . ?
C11 C12 C13 N1 179.2(3) . . . . ?
C11 C12 C13 C8 -0.5(5) . . . . ?
C11 C10 C9 C8 0.3(5) . . . . ?
C5 C6 C1 Pt1 176.7(2) . . . . ?
C5 C6 C1 C2 -1.9(5) . . . . ?
C5 C4 C3 C2 -2.2(5) . . . . ?
C18 N2 C14 S2 -178.5(2) . . . . ?
C18 N2 C14 C15 0.8(5) . . . . ?
C18 C17 C16 C15 -0.3(5) . . . . ?
C4D C5D C6D F4D -178.0(3) . . . . ?
C4D C5D C6D C1D 0.9(5) . . . . ?
C6D C5D C4D O2D -177.3(3) . . . . ?
C6D C5D C4D C3D 1.7(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C8 S1 C7 N1 0.4(3) . . . . ?
C8 S1 C7 C6 179.5(3) . . . . ?
C4 C3 C2 C1 0.9(5) . . . . ?
C3D C2D C1D O1D 175.1(3) . . . . ?
C3D C2D C1D C6D -2.6(5) . . . . ?
C1D C2D C3D F2D -177.9(3) . . . . ?
C1D C2D C3D C4D 5.5(5) . . . . ?
C14 N2 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C16 C15 C14 S2 178.1(3) . . . . ?
C16 C15 C14 N2 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_19703_kea-270_auto
_database_code_depnum_ccdc_archive 'CCDC 2303441'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N2 O Pt S2, C6 Cl4 O2'
_chemical_formula_sum            'C24 H12 Cl4 N2 O3 Pt S2'
_chemical_formula_weight         777.37
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H12 Cl4 N2 O3 Pt S2'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.94224(9)
_cell_length_b                   18.6997(2)
_cell_length_c                   8.20079(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.1165(11)
_cell_angle_gamma                90
_cell_volume                     1195.11(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7050
_cell_measurement_theta_min      4.7190
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    17.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24743
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.830
_diffrn_reflns_theta_min         4.730
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -43.00   0.50    0.26    --  -47.10 -41.00 149.00  130
  2  ω    -46.00  16.00   0.50    0.26    --  -47.10  41.00 -58.00  124
  3  ω     53.00  78.00   0.50    0.26    --   47.10  41.00 -58.00   50
  4  ω      8.00  36.00   0.50    0.26    --   47.10 -41.00 149.00   56
  5  ω   -166.00-139.00   0.50    1.03    -- -106.00 -41.00 149.00   54
  6  ω    106.00 175.00   0.50    1.03    --  113.25  41.00 -58.00  138
  7  ω    -25.00  26.00   0.50    0.26    --  -47.10  19.00  90.00  102
  8  ω     80.00 113.00   0.50    0.26    --   47.10 125.00-150.00   66
  9  ω     78.00 118.00   0.50    0.26    --   47.10 125.00 120.00   80
 10  ω    -68.00 -34.00   0.50    1.03    -- -106.00  61.00 150.00   68
 11  ω    -62.00 -36.00   0.50    1.03    -- -106.00  61.00-150.00   52
 12  ω    -63.00 -37.00   0.50    1.03    -- -106.00  61.00  90.00   52
 13  ω    -71.00 -46.00   0.50    1.03    -- -106.00  61.00 120.00   50
 14  ω    -63.00 -38.00   0.50    1.03    -- -106.00  61.00  30.00   50
 15  ω   -144.00-118.00   0.50    1.03    -- -106.00 -45.00-120.00   52
 16  ω     78.00 103.00   0.50    1.03    --  113.25 -77.00 150.00   50
 17  ω    139.00 176.00   0.50    1.03    --  113.25  45.00-120.00   74
 18  ω     63.00  88.00   0.50    1.03    --  113.25 -77.00 -30.00   50
 19  ω    104.00 134.00   0.50    1.03    --  113.25  45.00-120.00   60
 20  ω     53.00  91.00   0.50    1.03    --  113.25 -77.00 -60.00   76
 21  ω    105.00 173.00   0.50    1.03    --  113.25  30.00  60.00  136
 22  ω     44.00 104.00   0.50    1.03    --  113.25 -94.00  30.00  120
 23  ω     64.00 111.00   0.50    1.03    --  113.25-125.00-150.00   94
 24  ω     75.00 100.00   0.50    1.03    --  113.25 -77.00  90.00   50
 25  ω     42.00  70.00   0.50    1.03    --  113.25 -61.00 150.00   56
 26  ω     42.00  67.00   0.50    1.03    --  113.25 -61.00 -60.00   50
 27  ω     42.00  67.00   0.50    1.03    --  113.25 -61.00-120.00   50
 28  ω     46.00  71.00   0.50    1.03    --  113.25 -61.00 120.00   50
 29  ω     44.00  69.00   0.50    1.03    --  113.25 -61.00  30.00   50
 30  ω     43.00  71.00   0.50    1.03    --  113.25 -61.00-180.00   56
 31  ω    -14.00  11.00   0.50    0.26    --   47.10 -41.00 149.00   50
 32  ω    -44.00 -17.00   0.50    0.26    --    6.00 132.00-156.72   54
 33  ω    -60.00 -35.00   0.50    0.26    --   14.00 167.00  73.62   50
 34  ω    -11.00  15.00   0.50    0.26    --   18.00  91.00  96.34   52
 35  ω    -12.00  13.00   0.50    0.26    --   22.00 101.00 -51.22   50
 36  ω     -3.00  22.00   0.50    0.26    --   30.00  98.00   6.62   50
 37  ω      8.00  33.00   0.50    0.26    --   38.00  93.00  35.25   50
 38  ω     12.00  37.00   0.50    0.26    --   42.00  92.00  50.27   50
 39  ω     15.00  41.00   0.50    0.26    --   42.00  87.00-168.60   52
 40  ω     17.00  42.00   0.50    0.26    --   46.00  90.00 166.19   50
 41  ω     17.00  42.00   0.50    0.26    --   46.00  90.00 -42.12   50
 42  ω     14.00  51.00   0.50    0.26    --   47.10-125.00 150.00   74
 43  ω     32.00  62.00   0.50    0.26    --   47.10 -57.00  30.00   60
 44  ω     57.00  93.00   0.50    0.26    --   47.10-125.00 150.00   72
 45  ω     28.00  53.00   0.50    0.26    --   50.00  77.00 -88.09   50
 46  ω     97.00 122.00   0.50    0.26    --   50.00  77.00 -88.09   50
 47  ω    101.00 126.00   0.50    0.26    --   54.00  75.00  37.28   50
 48  ω     33.00  59.00   0.50    0.26    --   54.00  75.00  37.28   52
 49  ω     33.00  59.00   0.50    0.26    --   54.00  76.00  67.07   52
 50  ω     31.00  58.00   0.50    0.26    --   54.00  77.00-129.56   54
 51  ω     36.00  61.00   0.50    0.26    --   58.00  77.00 -63.98   50
 52  ω     37.00  62.00   0.50    0.26    --   58.00  75.00 148.97   50
 53  ω     38.00  64.00   0.50    0.26    --   58.00  70.00 -68.92   52
 54  ω     37.00  63.00   0.50    0.26    --   58.00  74.00-162.34   52
 55  ω     38.00  65.00   0.50    0.26    --   58.00  72.00 134.84   54
 56  ω     39.00  65.00   0.50    0.26    --   62.00  77.00  83.95   52
 57  ω     40.00  65.00   0.50    0.26    --   62.00  77.00 -39.86   50
 58  ω    -75.00 -46.00   0.50    0.26    --  -66.00 -69.00 -26.21   58
 59  ω    -72.00 -46.00   0.50    0.26    --  -66.00 -70.00-150.40   52
 60  ω     44.00  70.00   0.50    0.26    --   66.00  76.00 140.21   52
 61  ω     45.00  72.00   0.50    0.26    --   66.00  72.00 124.21   54
 62  ω     45.00  72.00   0.50    0.26    --   66.00  76.00  92.12   54
 63  ω     46.00  71.00   0.50    0.26    --   66.00  72.00  57.58   50
 64  ω     47.00  72.00   0.50    0.26    --   66.00  71.00-146.16   50
 65  ω     46.00  71.00   0.50    0.26    --   66.00  72.00 -13.28   50
 66  ω    103.00 128.00   0.50    0.26    --   66.00  72.00  57.58   50
 67  ω    -81.00 -55.00   0.50    0.26    --  -74.00 -67.00  61.94   52
 68  ω    -78.00 -53.00   0.50    0.26    --  -74.00 -73.00-176.32   50
 69  ω    -78.00 -53.00   0.50    0.26    --  -74.00 -72.00  54.94   50
 70  ω    -82.00 -56.00   0.50    0.26    --  -74.00 -64.00-132.53   52
 71  ω    -82.00 -52.00   0.50    0.26    --  -74.00 -74.00 147.04   60
 72  ω    -78.00 -52.00   0.50    0.26    --  -74.00 -74.00 -77.03   52
 73  ω   -137.00-111.00   0.50    0.26    --  -74.00 -73.00-176.32   52
 74  ω    -78.00 -52.00   0.50    0.26    --  -74.00 -75.00-141.23   52
 75  ω    -84.00 -57.00   0.50    0.26    --  -74.00 -66.00 -24.96   54
 76  ω    -81.00 -56.00   0.50    0.26    --  -74.00 -65.00 -75.42   50
 77  ω   -144.00-118.00   0.50    0.26    --  -74.00 -65.00 -75.42   52
 78  ω    -81.00 -54.00   0.50    0.26    --  -74.00 -71.00  22.02   54
 79  ω   -144.00-119.00   0.50    0.26    --  -74.00 -74.00 147.04   50
 80  ω    -79.00 -53.00   0.50    0.26    --  -74.00 -72.00 -98.65   52
 81  ω    -84.00 -57.00   0.50    1.03    --  -78.00 -73.00   8.98   54
 82  ω    -91.00 -65.00   0.50    1.03    --  -82.00 -63.00  21.79   52
 83  ω    -95.00 -68.00   0.50    1.03    --  -82.00 -56.00-128.20   54
 84  ω    -86.00 -59.00   0.50    1.03    --  -82.00 -76.00 174.11   54
 85  ω    -94.00 -68.00   0.50    1.03    --  -86.00 -66.00 -78.49   52
 86  ω    -98.00 -66.00   0.50    1.03    --  -86.00 -69.00 -35.66   64
 87  ω    -92.00 -66.00   0.50    1.03    --  -86.00 -70.00-156.77   52
 88  ω    -91.00 -65.00   0.50    1.03    --  -86.00 -72.00 144.64   52
 89  ω    -95.00 -69.00   0.50    1.03    --  -90.00 -73.00-133.22   52
 90  ω    -96.00 -69.00   0.50    1.03    --  -90.00 -72.00-102.18   54
 91  ω    -98.00 -72.00   0.50    1.03    --  -90.00 -65.00 -55.99   52
 92  ω    -99.00 -72.00   0.50    1.03    --  -90.00 -64.00 113.17   54
 93  ω   -100.00 -74.00   0.50    1.03    --  -90.00 -63.00 -99.51   52
 94  ω    -95.00 -69.00   0.50    1.03    --  -90.00 -72.00  63.23   52
 95  ω   -103.00 -76.00   0.50    1.03    --  -90.00 -55.00-146.45   54
 96  ω    -97.00 -72.00   0.50    1.03    --  -90.00 -65.00-123.14   50
 97  ω   -108.00 -72.00   0.50    1.03    --  -90.00 -65.00 165.66   72
 98  ω    -97.00 -72.00   0.50    1.03    --  -90.00 -64.00 -68.56   50
 99  ω    -93.00 -67.00   0.50    1.03    --  -90.00 -76.00 113.68   52
100  ω   -138.00 -74.00   0.50    1.03    --  -90.00 -60.00 115.49  128
101  ω   -110.00 -68.00   0.50    1.03    --  -90.00 -74.00   7.26   84
102  ω   -162.00-136.00   0.50    1.03    --  -90.00 -74.00   7.26   52
103  ω    -97.00 -71.00   0.50    1.03    --  -94.00 -77.00 179.03   52
104  ω   -145.00-120.00   0.50    1.03    --  -94.00 -77.00 179.03   50
105  ω    -98.00 -73.00   0.50    1.03    --  -94.00 -72.00  -6.67   50
106  ω   -106.00 -80.00   0.50    1.03    --  -98.00 -66.00 -79.34   52
107  ω   -105.00 -79.00   0.50    1.03    --  -98.00 -68.00  29.88   52
108  ω   -160.00-133.00   0.50    1.03    --  -98.00 -66.00 -79.34   54
109  ω   -110.00 -75.00   0.50    1.03    --  -98.00 -76.00 107.46   70
110  ω   -113.00 -75.00   0.50    1.03    --  -98.00 -77.00-155.08   76
111  ω   -107.00 -81.00   0.50    1.03    --  -98.00 -62.00  75.99   52
112  ω   -166.00-130.00   0.50    1.03    --  -98.00 -77.00-155.08   72
113  ω   -104.00 -86.50   0.50    1.03    -- -102.00 -77.00-133.16   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1829508000
_diffrn_orient_matrix_UB_12      -0.0302349000
_diffrn_orient_matrix_UB_13      0.0522297000
_diffrn_orient_matrix_UB_21      -0.0474359000
_diffrn_orient_matrix_UB_22      -0.0305567000
_diffrn_orient_matrix_UB_23      0.1596431000
_diffrn_orient_matrix_UB_31      -0.0579849000
_diffrn_orient_matrix_UB_32      -0.0702727000
_diffrn_orient_matrix_UB_33      -0.0918880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                4281
_reflns_number_total             4402
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.493
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 1958 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+1.3468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C3(H3), C17(H17), C18(H18), C15(H15), C2(H2), C4(H4),
 C10(H10), C12(H12), C16(H16), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.63164(4) 0.31861(2) 0.31619(4) 0.01899(13) Uani 1 1 d . . . . .
Cl4D Cl 1.1015(3) 0.45795(13) 0.3635(3) 0.0277(5) Uani 1 1 d . . . . .
S2 S 0.6149(4) 0.4379(2) 0.3222(3) 0.0260(8) Uani 1 1 d . . . . .
Cl1D Cl 0.9786(3) 0.23237(15) 0.7352(3) 0.0333(6) Uani 1 1 d . . . . .
S1 S 0.5901(3) 0.08790(13) 0.4558(3) 0.0277(5) Uani 1 1 d . . . . .
Cl2D Cl 1.0950(3) 0.12571(13) 0.4740(3) 0.0330(5) Uani 1 1 d . . . . .
N1 N 0.6385(10) 0.2078(7) 0.3204(10) 0.019(3) Uani 1 1 d . . . . .
C6 C 0.5297(12) 0.2277(5) 0.5661(12) 0.0220(19) Uani 1 1 d . . . . .
O1 O 0.7318(8) 0.3335(3) 0.1037(8) 0.0208(15) Uani 1 1 d . . . . .
C11 C 0.7954(16) 0.1084(6) -0.0138(15) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.8389 0.1147 -0.1129 0.036 Uiso 1 1 calc R . . . .
C1D C 1.0505(12) 0.3413(6) 0.5408(12) 0.021(2) Uani 1 1 d . . . . .
C3D C 1.0904(12) 0.2165(5) 0.4482(13) 0.023(2) Uani 1 1 d . . . . .
O1D O 1.0210(9) 0.3810(4) 0.6466(10) 0.0286(15) Uani 1 1 d . . . . .
C1 C 0.5400(11) 0.3011(5) 0.5210(11) 0.022(2) Uani 1 1 d . . . . .
C5D C 1.1336(9) 0.3219(8) 0.2690(10) 0.0198(16) Uani 1 1 d . . . . .
C5 C 0.4754(13) 0.2054(6) 0.7089(13) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.4720 0.1559 0.7342 0.034 Uiso 1 1 calc R . . . .
Cl3D Cl 1.1822(3) 0.35000(14) 0.0851(3) 0.0267(5) Uani 1 1 d . . . . .
C14 C 0.6885(12) 0.4570(5) 0.1433(13) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.5848(12) 0.1799(5) 0.4479(13) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7380(10) 0.4026(4) 0.0527(10) 0.0212(16) Uani 1 1 d . . . . .
C3 C 0.4306(11) 0.3276(7) 0.7723(11) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.3954 0.3623 0.8436 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8060(13) 0.4807(6) -0.1511(13) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.8448 0.4884 -0.2522 0.035 Uiso 1 1 calc R . . . .
C2D C 1.0409(14) 0.2614(6) 0.5603(15) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.7959(12) 0.4133(5) -0.0916(12) 0.024(2) Uani 1 1 d . . . . .
H18 H 0.8292 0.3736 -0.1505 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6999(13) 0.5265(5) 0.0816(14) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.6661 0.5660 0.1407 0.035 Uiso 1 1 calc R . . . .
C4D C 1.1429(12) 0.2443(6) 0.2945(13) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.4853(12) 0.3508(6) 0.6281(13) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.4852 0.4004 0.6028 0.031 Uiso 1 1 calc R . . . .
C4 C 0.4264(13) 0.2556(6) 0.8142(13) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.3905 0.2413 0.9133 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7758(14) 0.0396(6) 0.0445(15) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.8038 -0.0001 -0.0173 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6892(13) 0.1560(5) 0.2165(13) 0.023(2) Uani 1 1 d . . . . .
O2D O 1.1913(10) 0.2038(4) 0.1977(9) 0.0314(17) Uani 1 1 d . . . . .
C6D C 1.0963(13) 0.3668(5) 0.3830(12) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.7522(13) 0.1680(5) 0.0706(13) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.7650 0.2151 0.0310 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6718(13) 0.0873(5) 0.2724(14) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.7590(15) 0.5383(6) -0.0625(15) 0.028(3) Uani 1 1 d . . . . .
H16 H 0.7678 0.5857 -0.1017 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7173(14) 0.0277(5) 0.1887(14) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.7080 -0.0193 0.2299 0.035 Uiso 1 1 calc R . . . .


_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 S2 2.236(4) . ?
Pt1 N1 2.073(14) . ?
Pt1 O1 2.069(6) . ?
Pt1 C1 1.982(9) . ?
Cl4D C6D 1.713(10) . ?
S2 C14 1.719(11) . ?
Cl1D C2D 1.694(12) . ?
S1 C7 1.721(10) . ?
S1 C8 1.750(11) . ?
Cl2D C3D 1.709(10) . ?
N1 C7 1.312(13) . ?
N1 C13 1.399(15) . ?
C6 C1 1.428(13) . ?
C6 C5 1.388(14) . ?
C6 C7 1.447(15) . ?
O1 N2 1.361(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(17) . ?
C11 C12 1.390(16) . ?
C1D O1D 1.199(13) . ?
C1D C2D 1.506(17) . ?
C1D C6D 1.488(15) . ?
C3D C2D 1.359(17) . ?
C3D C4D 1.495(14) . ?
C1 C2 1.403(14) . ?
C5D Cl3D 1.710(9) . ?
C5D C4D 1.467(19) . ?
C5D C6D 1.332(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(15) . ?
C14 N2 1.362(13) . ?
C14 C15 1.403(14) . ?
N2 C18 1.365(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(14) . ?
C3 C4 1.391(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(15) . ?
C17 C16 1.390(16) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(17) . ?
C4D O2D 1.212(13) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.369(16) . ?
C13 C12 1.401(16) . ?
C13 C8 1.380(15) . ?
C12 H12 0.9500 . ?
C8 C9 1.393(15) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 S2 176.8(2) . . ?
O1 Pt1 S2 85.32(17) . . ?
O1 Pt1 N1 97.8(3) . . ?
C1 Pt1 S2 96.5(3) . . ?
C1 Pt1 N1 80.4(4) . . ?
C1 Pt1 O1 178.0(3) . . ?
C14 S2 Pt1 99.0(4) . . ?
C7 S1 C8 89.1(5) . . ?
C7 N1 Pt1 113.6(8) . . ?
C7 N1 C13 112.7(12) . . ?
C13 N1 Pt1 133.7(8) . . ?
C1 C6 C7 112.4(8) . . ?
C5 C6 C1 123.4(9) . . ?
C5 C6 C7 124.2(9) . . ?
N2 O1 Pt1 115.4(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(11) . . ?
O1D C1D C2D 121.1(10) . . ?
O1D C1D C6D 123.0(10) . . ?
C6D C1D C2D 115.9(9) . . ?
C2D C3D Cl2D 122.2(8) . . ?
C2D C3D C4D 121.3(10) . . ?
C4D C3D Cl2D 116.5(8) . . ?
C6 C1 Pt1 115.3(7) . . ?
C2 C1 Pt1 129.0(8) . . ?
C2 C1 C6 115.7(9) . . ?
C4D C5D Cl3D 114.6(8) . . ?
C6D C5D Cl3D 123.0(11) . . ?
C6D C5D C4D 122.4(9) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(10) . . ?
C4 C5 H5 120.2 . . ?
N2 C14 S2 119.4(7) . . ?
N2 C14 C15 116.8(9) . . ?
C15 C14 S2 123.8(9) . . ?
N1 C7 S1 114.8(9) . . ?
N1 C7 C6 118.3(10) . . ?
C6 C7 S1 126.9(7) . . ?
O1 N2 C14 120.7(8) . . ?
O1 N2 C18 116.4(8) . . ?
C14 N2 C18 122.9(8) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.2(10) . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(10) . . ?
C16 C17 H17 120.3 . . ?
C1D C2D Cl1D 115.9(9) . . ?
C3D C2D Cl1D 123.0(9) . . ?
C3D C2D C1D 121.0(10) . . ?
N2 C18 H18 120.0 . . ?
C17 C18 N2 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(10) . . ?
C16 C15 H15 119.4 . . ?
C5D C4D C3D 116.8(9) . . ?
O2D C4D C3D 120.7(10) . . ?
O2D C4D C5D 122.6(9) . . ?
C1 C2 C3 120.4(10) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.8(10) . . ?
C9 C10 H10 119.1 . . ?
N1 C13 C12 126.9(10) . . ?
C8 C13 N1 112.5(10) . . ?
C8 C13 C12 120.5(10) . . ?
C1D C6D Cl4D 114.5(7) . . ?
C5D C6D Cl4D 123.3(9) . . ?
C5D C6D C1D 122.2(10) . . ?
C11 C12 C13 117.4(10) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C13 C8 S1 110.9(8) . . ?
C13 C8 C9 122.0(10) . . ?
C9 C8 S1 127.1(8) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.7(10) . . ?
C15 C16 H16 120.1 . . ?
C10 C9 C8 117.3(9) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S2 C14 N2 -1.5(8) . . . . ?
Pt1 S2 C14 C15 177.8(8) . . . . ?
Pt1 N1 C7 S1 -179.6(4) . . . . ?
Pt1 N1 C7 C6 -0.1(11) . . . . ?
Pt1 N1 C13 C12 -0.5(16) . . . . ?
Pt1 N1 C13 C8 179.3(7) . . . . ?
Pt1 O1 N2 C14 3.2(10) . . . . ?
Pt1 O1 N2 C18 -177.0(6) . . . . ?
Pt1 C1 C2 C3 -177.3(7) . . . . ?
S2 C14 N2 O1 -0.9(12) . . . . ?
S2 C14 N2 C18 179.2(7) . . . . ?
S2 C14 C15 C16 -179.7(9) . . . . ?
S1 C8 C9 C10 178.8(8) . . . . ?
Cl2D C3D C2D Cl1D -0.2(14) . . . . ?
Cl2D C3D C2D C1D 175.5(8) . . . . ?
Cl2D C3D C4D C5D 178.0(6) . . . . ?
Cl2D C3D C4D O2D -2.4(12) . . . . ?
N1 C13 C12 C11 179.9(10) . . . . ?
N1 C13 C8 S1 0.4(11) . . . . ?
N1 C13 C8 C9 -179.1(9) . . . . ?
C6 C1 C2 C3 2.2(13) . . . . ?
C6 C5 C4 C3 0.9(15) . . . . ?
O1 N2 C18 C17 180.0(8) . . . . ?
C11 C10 C9 C8 2.3(17) . . . . ?
O1D C1D C2D Cl1D 2.4(14) . . . . ?
O1D C1D C2D C3D -173.5(10) . . . . ?
O1D C1D C6D Cl4D -0.7(13) . . . . ?
O1D C1D C6D C5D 178.0(9) . . . . ?
C1 C6 C5 C4 0.7(15) . . . . ?
C1 C6 C7 S1 -179.4(7) . . . . ?
C1 C6 C7 N1 1.2(13) . . . . ?
C5 C6 C1 Pt1 177.3(8) . . . . ?
C5 C6 C1 C2 -2.2(14) . . . . ?
C5 C6 C7 S1 1.6(15) . . . . ?
C5 C6 C7 N1 -177.8(9) . . . . ?
Cl3D C5D C4D C3D -176.1(6) . . . . ?
Cl3D C5D C4D O2D 4.3(11) . . . . ?
Cl3D C5D C6D Cl4D -2.9(12) . . . . ?
Cl3D C5D C6D C1D 178.6(7) . . . . ?
C14 N2 C18 C17 -0.1(14) . . . . ?
C14 C15 C16 C17 1.1(16) . . . . ?
C7 S1 C8 C13 -0.3(8) . . . . ?
C7 S1 C8 C9 179.1(10) . . . . ?
C7 N1 C13 C12 179.9(10) . . . . ?
C7 N1 C13 C8 -0.3(12) . . . . ?
C7 C6 C1 Pt1 -1.7(10) . . . . ?
C7 C6 C1 C2 178.8(8) . . . . ?
C7 C6 C5 C4 179.6(9) . . . . ?
N2 C14 C15 C16 -0.3(15) . . . . ?
C2D C1D C6D Cl4D 178.7(8) . . . . ?
C2D C1D C6D C5D -2.7(14) . . . . ?
C2D C3D C4D C5D -1.7(14) . . . . ?
C2D C3D C4D O2D 177.9(10) . . . . ?
C18 C17 C16 C15 -1.3(17) . . . . ?
C15 C14 N2 O1 179.7(8) . . . . ?
C15 C14 N2 C18 -0.1(14) . . . . ?
C4D C3D C2D Cl1D 179.4(8) . . . . ?
C4D C3D C2D C1D -4.9(16) . . . . ?
C4D C5D C6D Cl4D 174.6(7) . . . . ?
C4D C5D C6D C1D -3.9(14) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C4 C3 C2 C1 -0.7(14) . . . . ?
C10 C11 C12 C13 0.2(17) . . . . ?
C13 N1 C7 S1 0.0(10) . . . . ?
C13 N1 C7 C6 179.6(9) . . . . ?
C13 C8 C9 C10 -1.9(16) . . . . ?
C6D C1D C2D Cl1D -176.9(7) . . . . ?
C6D C1D C2D C3D 7.1(15) . . . . ?
C6D C5D C4D C3D 6.3(12) . . . . ?
C6D C5D C4D O2D -173.4(9) . . . . ?
C12 C11 C10 C9 -1.5(18) . . . . ?
C12 C13 C8 S1 -179.8(8) . . . . ?
C12 C13 C8 C9 0.7(16) . . . . ?
C8 S1 C7 N1 0.1(8) . . . . ?
C8 S1 C7 C6 -179.3(9) . . . . ?
C8 C13 C12 C11 0.1(15) . . . . ?
C16 C17 C18 N2 0.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.660
