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

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

data_17822_as-60
_database_code_depnum_ccdc_archive 'CCDC 2421923'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 O2 Pt S4'
_chemical_formula_sum            'C6 H10 O2 Pt S4'
_chemical_formula_weight         437.47
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H10 O2 Pt 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'
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                   7.3525(2)
_cell_length_b                   7.6217(2)
_cell_length_c                   10.4277(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.177(3)
_cell_angle_gamma                90
_cell_volume                     573.27(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2770
_cell_measurement_theta_min      4.2680
_shelx_estimated_absorpt_T_max   0.385
_shelx_estimated_absorpt_T_min   0.088
_exptl_absorpt_coefficient_mu    29.457
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 1 0.0247
0 -5 -2 0.0162
1 -1 6 0.0841
-1 0 -6 0.0734
0 5 2 0.0363
5 0 -2 0.0302
-5 0 2 0.0110
-1 5 0 0.0447
-3 -3 2 0.0229
4 2 0 0.0444
2 1 -6 0.0734
4 -3 -3 0.0175
5 -1 -3 0.0212
2 -4 -2 0.0142
2 -4 -1 0.0219
4 -3 0 0.0365

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1847 -4.9122 0.7057 -0.9880 0.1298 -0.0831
-0.0322 -4.8015 -1.5893 -0.9537 0.1252 0.2733
0.6102 -1.0790 6.2602 -0.2493 0.0331 -0.9679
-0.6060 0.3387 -6.4069 0.1017 -0.0137 0.9947
0.0442 4.7770 1.7124 0.9482 -0.1245 -0.2923
4.7642 0.1329 -1.6016 0.1298 0.9882 -0.0816
-4.7625 -0.1317 1.6510 -0.1299 -0.9888 0.0741
-0.6482 4.8959 -0.1550 0.9719 -0.2331 0.0321
-3.3591 -3.3681 2.2647 -0.7572 -0.6471 -0.0889
4.2330 2.0625 0.1425 0.4948 0.8080 -0.3199
1.6178 1.2128 -6.4788 0.3206 0.4179 0.8500
3.7777 -2.8037 -2.5503 -0.4723 0.8691 0.1470
4.5509 -0.9250 -2.8089 -0.0782 0.9896 0.1204
1.8359 -4.3693 -2.2852 -0.8260 0.5058 0.2488
2.0538 -4.4657 -0.6506 -0.8527 0.5223 -0.0092
3.6462 -3.0897 0.0726 -0.5508 0.8012 -0.2337

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.903
_diffrn_reflns_theta_min         4.322
_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            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_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    -61.00 -35.00   0.50    0.20    --  -38.82 139.00-155.00   52
  2  ω    -63.00 -38.00   0.50    0.20    --  -38.82 130.00  30.00   50
  3  ω     39.00  64.00   0.50    0.20    --   38.82-130.00 -41.00   50
  4  ω     21.00  46.00   0.50    0.20    --   38.82-139.00 143.00   50
  5  ω     78.00 119.00   0.50    0.20    --  100.00-139.00 143.00   82
  6  ω     80.00 114.00   0.50    0.20    --  100.00-130.00 -41.00   68
  7  ω     85.00 146.00   0.50    0.20    --  100.00 130.00  30.00  122
  8  ω    102.00 141.00   0.50    0.20    --  100.00 139.00-155.00   78
  9  ω    -55.00 -16.00   0.50    0.20    --  -38.82 -65.00 -60.00   78
 10  ω   -101.00 -67.00   0.50    0.20    --  -38.82 -65.00 -60.00   68
 11  ω   -101.00 -76.00   0.50    0.20    --  -38.82 -54.00 -30.00   50
 12  ω    -60.00 -18.00   0.50    0.20    --  -38.82 -54.00 -30.00   84
 13  ω    -73.00   2.00   0.50    0.20    --  -38.82 104.00   0.00  150
 14  ω    -97.00 -71.00   0.50    0.20    --  -38.82 -43.00 -90.00   52
 15  ω     30.00  67.00   0.50    0.20    --   38.82  32.00 120.00   74
 16  ω     21.00  83.00   0.50    0.20    --   38.82-138.00 -60.00  124
 17  ω     58.00  97.00   0.50    0.20    --   38.82  43.00-180.00   78
 18  ω     22.00  48.00   0.50    0.20    --   38.82  43.00-180.00   52
 19  ω     28.00  55.00   0.50    0.20    --  100.00 -93.00 -30.00   54
 20  ω     91.00 139.00   0.50    0.20    --  100.00 111.00-180.00   96
 21  ω     43.00  68.00   0.50    0.20    --  100.00-111.00  90.00   50
 22  ω    119.00 145.00   0.50    0.20    --  100.00  15.00 120.00   52
 23  ω     90.00 157.00   0.50    0.20    --  100.00 111.00  60.00  134
 24  ω     87.00 144.00   0.50    0.20    --  100.00  30.00-150.00  114
 25  ω     71.00 107.00   0.50    0.20    --  100.00  15.00 120.00   72
 26  ω     76.00 101.00   0.50    0.20    --  100.00 -53.00  60.00   50
 27  ω    129.00 155.00   0.50    0.20    --  100.00  30.00-180.00   52
 28  ω     99.00 124.00   0.50    0.20    --  100.00 -86.00 120.00   50
 29  ω     38.00  70.00   0.50    0.20    --  100.00 -53.00  60.00   64
 30  ω     26.00 105.00   0.50    0.20    --  100.00 -93.00-120.00  158
 31  ω     88.00 120.00   0.50    0.20    --  100.00  30.00-180.00   64
 32  ω     33.00  59.00   0.50    0.20    --  100.00-111.00   0.00   52
 33  ω     81.00 108.00   0.50    0.20    --  100.00-111.00   0.00   54
 34  ω     28.00 104.00   0.50    0.20    --  100.00 -93.00   0.00  152
 35  ω     54.00  79.00   0.50    0.20    --  100.00 -86.00 120.00   50
 36  ω     70.00 117.00   0.50    0.20    --  100.00 -45.00  90.00   94
 37  ω     40.00  65.00   0.50    0.20    --  100.00 -45.00  90.00   50
 38  ω    -35.00 -10.00   0.50    0.20    --  -38.82 130.00  30.00   50
 39  ω    -54.00 -28.00   0.50    0.20    --  -38.82 -43.00   0.00   52
 40  ω   -104.00 -79.00   0.50    0.20    --  -38.82 -43.00   0.00   50
 41  ω    -55.00 -29.00   0.50    0.20    --  -38.82  43.00  30.00   52
 42  ω      0.00  26.00   0.50    0.20    --  -38.82  43.00  30.00   52
 43  ω     42.00  76.00   0.50    0.20    --   38.82-138.00-180.00   68
 44  ω     19.00  61.00   0.50    0.20    --   38.82  21.00 -90.00   84
 45  ω     66.00 107.00   0.50    0.20    --   38.82  21.00 -90.00   82
 46  ω     57.00  82.00   0.50    0.20    --   38.82  54.00-120.00   50
 47  ω     86.00 117.00   0.50    0.20    --  100.00  37.00 -30.00   62
 48  ω    101.00 130.00   0.50    0.20    --  100.00 -86.00-150.00   58
 49  ω     82.00 109.00   0.50    0.20    --  100.00 -69.00-150.00   54
 50  ω     90.00 116.00   0.50    0.20    --  100.00-133.00 -60.00   52
 51  ω     86.00 112.00   0.50    0.20    --  100.00  93.00  90.00   52
 52  ω     76.00 106.00   0.50    0.20    --  100.00  69.00 150.00   60
 53  ω     70.00 103.00   0.50    0.20    --  100.00 -45.00 -90.00   66
 54  ω     36.00  73.00   0.50    0.20    --  100.00 -69.00-150.00   74
 55  ω     65.00 104.00   0.50    0.20    --  100.00 -37.00   0.00   78
 56  ω     69.00  96.00   0.50    0.20    --  100.00-133.00-120.00   54
 57  ω    100.00 157.00   0.50    0.20    --  100.00  77.00  30.00  114
 58  ω     44.00  90.00   0.50    0.20    --  100.00-133.00-150.00   92
 59  ω     82.00 108.00   0.50    0.20    --  100.00 -86.00  30.00   52
 60  ω     39.00  65.00   0.50    0.20    --  100.00 -86.00-150.00   52
 61  ω     40.00  87.00   0.50    0.20    --  100.00 -30.00-120.00   94
 62  ω     89.00 114.00   0.50    0.20    --  100.00 -30.00 -60.00   50
 63  ω     33.00  70.00   0.50    0.20    --  100.00 -86.00  30.00   74
 64  ω    101.00 154.00   0.50    0.20    --  100.00  30.00   0.00  106
 65  ω     41.00  66.00   0.50    0.20    --  100.00-133.00-120.00   50
 66  ω     58.00 106.00   0.50    0.20    --  100.00-111.00 150.00   96
 67  ω     94.00 155.00   0.50    0.20    --  100.00  77.00 -90.00  122
 68  ω    106.00 152.00   0.50    0.20    --  100.00  22.00  30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192681000
_diffrn_orient_matrix_UB_12      0.2008474000
_diffrn_orient_matrix_UB_13      -0.0070790000
_diffrn_orient_matrix_UB_21      0.2019331000
_diffrn_orient_matrix_UB_22      -0.0214424000
_diffrn_orient_matrix_UB_23      -0.0180944000
_diffrn_orient_matrix_UB_31      -0.0671121000
_diffrn_orient_matrix_UB_32      -0.0070607000
_diffrn_orient_matrix_UB_33      -0.1492822000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2112
_reflns_number_total             2148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.107
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5706
 0.4294
2. Uiso/Uaniso restraints and constraints
C1 \\sim O1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_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 0.27681(6) 0.5003(2) 0.51513(4) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.5760(5) 0.6100(5) 0.5773(3) 0.0254(7) Uani 1 1 d . . . . .
S3 S 0.1685(5) 0.6132(5) 0.3060(3) 0.0253(7) Uani 1 1 d . . . . .
S4 S -0.0237(5) 0.3934(5) 0.4552(3) 0.0253(7) Uani 1 1 d . . . . .
S2 S 0.3840(5) 0.3868(5) 0.7236(3) 0.0271(7) Uani 1 1 d . . . . .
O2 O -0.1734(12) 0.506(5) 0.2148(9) 0.027(2) Uani 1 1 d . . . . .
O1 O 0.7229(12) 0.493(4) 0.8179(9) 0.027(2) Uani 1 1 d . U . . .
C4 C -0.0325(16) 0.502(5) 0.3122(12) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.893(2) 0.589(2) 0.8050(15) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.865052 0.730084 0.795446 0.037 Uiso 1 1 calc R U . . .
H2B H 0.943656 0.544288 0.718515 0.037 Uiso 1 1 calc R U . . .
C6 C -0.477(2) 0.426(2) 0.1027(16) 0.042(4) Uani 1 1 d . . . . .
H6A H -0.417171 0.365288 0.024904 0.062 Uiso 1 1 calc R U . . .
H6B H -0.504927 0.564604 0.079986 0.062 Uiso 1 1 calc R U . . .
H6C H -0.605814 0.358956 0.110290 0.062 Uiso 1 1 calc R U . . .
C5 C -0.342(2) 0.410(2) 0.2303(14) 0.030(3) Uani 1 1 d . . . . .
H5A H -0.400155 0.467759 0.309572 0.036 Uiso 1 1 calc R U . . .
H5B H -0.309204 0.272295 0.253328 0.036 Uiso 1 1 calc R U . . .
C1 C 0.5840(19) 0.497(6) 0.7183(12) 0.025(3) Uani 1 1 d . U . . .
C3 C 1.034(2) 0.552(2) 0.9265(15) 0.040(5) Uani 1 1 d . . . . .
H3A H 1.162005 0.624052 0.922616 0.060 Uiso 1 1 calc R U . . .
H3B H 1.063371 0.411365 0.933344 0.060 Uiso 1 1 calc R U . . .
H3C H 0.980078 0.594603 1.012239 0.060 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 S1 2.325(3) . ?
Pt1 S3 2.336(3) . ?
Pt1 S4 2.324(3) . ?
Pt1 S2 2.331(3) . ?
S1 C1 1.70(2) . ?
S3 C4 1.72(2) . ?
S4 C4 1.70(2) . ?
S2 C1 1.70(3) . ?
O2 C4 1.303(16) . ?
O2 C5 1.47(2) . ?
O1 C2 1.48(2) . ?
O1 C1 1.309(16) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.50(2) . ?
C6 H6A 1.0950 . ?
C6 H6B 1.0950 . ?
C6 H6C 1.0950 . ?
C6 C5 1.50(2) . ?
C5 H5A 1.0950 . ?
C5 H5B 1.0950 . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S3 105.12(13) . . ?
S1 Pt1 S2 75.09(12) . . ?
S4 Pt1 S1 179.14(13) . . ?
S4 Pt1 S3 75.15(11) . . ?
S4 Pt1 S2 104.65(13) . . ?
S2 Pt1 S3 179.78(14) . . ?
C1 S1 Pt1 86.0(8) . . ?
C4 S3 Pt1 85.6(7) . . ?
C4 S4 Pt1 86.4(6) . . ?
C1 S2 Pt1 85.7(6) . . ?
C4 O2 C5 117.5(18) . . ?
C1 O1 C2 117.4(19) . . ?
S4 C4 S3 112.8(7) . . ?
O2 C4 S3 121(2) . . ?
O2 C4 S4 125.9(18) . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
O1 C2 C3 106.8(13) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
O2 C5 C6 106.8(11) . . ?
O2 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
S1 C1 S2 113.2(8) . . ?
O1 C1 S1 126(2) . . ?
O1 C1 S2 121(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S2 -0.5(17) . . . . ?
Pt1 S1 C1 O1 -179(3) . . . . ?
Pt1 S3 C4 S4 0.7(14) . . . . ?
Pt1 S3 C4 O2 -180(3) . . . . ?
Pt1 S4 C4 S3 -0.7(14) . . . . ?
Pt1 S4 C4 O2 180(3) . . . . ?
Pt1 S2 C1 S1 0.5(17) . . . . ?
Pt1 S2 C1 O1 179(3) . . . . ?
C4 O2 C5 C6 -176(3) . . . . ?
C2 O1 C1 S1 -3(4) . . . . ?
C2 O1 C1 S2 179(2) . . . . ?
C5 O2 C4 S3 -178(2) . . . . ?
C5 O2 C4 S4 1(4) . . . . ?
C1 O1 C2 C3 -176(2) . . . . ?

_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 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.747
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5706
2 0.4294

####################################################################### 
# 
# 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_17455_as43
_database_code_depnum_ccdc_archive 'CCDC 2421928'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 O2 Pt S4, 2(C6 F4 I2)'
_chemical_formula_sum            'C18 H10 F8 I4 O2 Pt S4'
_chemical_formula_weight         1241.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 F8 I4 O2 Pt 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'
I I -0.3257 6.8362 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.4993(3)
_cell_length_b                   11.1792(7)
_cell_length_c                   28.4149(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.952(7)
_cell_angle_gamma                90
_cell_volume                     1429.03(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5560
_cell_measurement_theta_min      3.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    46.507
_exptl_absorpt_correction_T_max  0.302
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 17 0.0426
1 6 -5 0.0309
-2 3 5 0.0510
1 -4 -14 0.0441
0 -7 7 0.0348
1 1 -18 0.0435
2 -2 13 0.0597
-1 -4 -12 0.0338
-2 -4 7 0.0441
-1 6 -5 0.0332
2 2 -10 0.0646
1 6 11 0.0358
2 0 -14 0.0603
-1 -6 4 0.0374
1 -6 5 0.0577
-1 7 -1 0.0228
0 -6 -11 0.0275
-2 5 -4 0.0293
0 7 1 0.0187
0 7 6 0.0180

_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0300 -2.0129 17.0014 -0.0308 0.0373 -0.9615
1.0342 5.9843 -4.9845 -0.7552 0.1728 0.5266
-1.9956 3.0273 4.9543 0.0728 0.8300 -0.1024
1.0010 -4.0029 -13.9744 0.3712 -0.7575 0.5231
-0.0398 -7.0020 7.0067 0.6073 -0.4932 -0.6822
1.0281 0.9977 -17.9791 -0.0762 -0.3934 0.9592
1.9777 -2.0426 13.0441 -0.4184 -0.5338 -0.7712
-1.0042 -3.9715 -12.0170 0.7860 -0.2101 0.4350
-2.0292 -3.9706 6.9611 0.7482 0.2774 -0.5290
-0.9685 6.0174 -5.0270 -0.3131 0.6964 0.5407
2.0240 1.9741 -9.9591 -0.5066 -0.4778 0.5896
1.0144 5.9712 11.0150 -0.9732 0.3629 -0.2912
2.0201 -0.0215 -13.9570 -0.2514 -0.6900 0.7014
-1.0330 -5.9835 3.9845 0.7688 -0.1847 -0.4754
0.9685 -6.0174 5.0270 0.3131 -0.6964 -0.5407
-0.9847 7.0026 -0.9558 -0.4644 0.8303 0.3785
-0.0130 -5.9877 -10.9938 0.7521 -0.6247 0.2841
-1.9882 5.0199 -3.9920 -0.0019 0.8906 0.4469
0.0222 6.9998 1.0086 -0.7152 0.5908 0.2728
0.0192 6.9946 6.0027 -0.7839 0.6492 0.0175

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5489
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_min         3.111
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -38.00   1.00    2.00    --  -41.19  38.00 150.00   28
  2  ω     -5.00  27.00   1.00    2.00    --  -41.19  38.00 150.00   32
  3  ω   -108.00 -17.00   1.00    2.00    --  -41.19 -38.00 -30.00   91
  4  ω     81.00 109.00   1.00    2.00    --   41.19 178.00  30.00   28
  5  ω    119.00 146.00   1.00   14.00    --  112.00  77.00 -90.00   27
  6  ω    103.00 162.00   1.00   14.00    --  112.00  77.00-180.00   59
  7  ω     67.00 105.00   1.00   14.00    --  112.00-126.00  30.00   38
  8  ω     39.00 109.00   1.00   14.00    --  112.00-126.00-150.00   70
  9  ω     63.00 129.00   1.00   14.00    --  112.00 -61.00 -30.00   66
 10  ω   -109.00 -42.00   1.00    2.00    --  -41.19 178.00 120.00   67
 11  ω     41.00  71.00   1.00   14.00    --  112.00-126.00 150.00   30
 12  ω     80.00 111.00   1.00   14.00    --  112.00-126.00 150.00   31
 13  ω     84.00 156.00   1.00   14.00    --  112.00  30.00 -90.00   72
 14  ω     31.00  56.00   1.00   14.00    --  112.00 -95.00  30.00   25
 15  ω     69.00  99.00   1.00   14.00    --  112.00-126.00 -30.00   30
 16  ω     26.00  53.00   1.00   14.00    --  112.00   0.00-120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2220866000
_diffrn_orient_matrix_UB_12      -0.0994584000
_diffrn_orient_matrix_UB_13      -0.0139813000
_diffrn_orient_matrix_UB_21      -0.2603192000
_diffrn_orient_matrix_UB_22      0.0835525000
_diffrn_orient_matrix_UB_23      0.0116284000
_diffrn_orient_matrix_UB_31      -0.0052126000
_diffrn_orient_matrix_UB_32      0.0463450000
_diffrn_orient_matrix_UB_33      -0.0510785000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2238
_reflns_number_total             2621
_reflns_odcompleteness_completeness 95.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.325
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.056
_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)+(0.0896P)²+12.8335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Pt1(0.5)
 Fixed Uiso: H2A(0.052) H2B(0.052) H3A(0.081) H3B(0.081) H3C(0.081)
 Fixed X: Pt1(1) H2A(0.277564) H2B(0.578733) H3A(0.183373) H3B(0.519505)
 H3C(0.21546)
 Fixed Y: Pt1(0.5) H2A(0.779976) H2B(0.832783) H3A(0.990843) H3B(1.038114)
 H3C(0.984888)
 Fixed Z: Pt1(0.5) H2A(0.429639) H2B(0.395569) H3A(0.401793) H3B(0.430651)
 H3C(0.46456)
;
_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 1.000000 0.500000 0.500000 0.0296(2) Uani 1 2 d S . P . .
I1S I -0.02942(19) 0.64762(7) 0.33876(3) 0.0329(3) Uani 1 1 d . . . . .
I2S I 0.57524(19) 0.80800(8) 0.12323(2) 0.0333(3) Uani 1 1 d . . . . .
S1 S 0.6818(8) 0.5934(3) 0.44655(11) 0.0371(7) Uani 1 1 d . . . . .
S2 S 0.9936(9) 0.6992(3) 0.52380(11) 0.0378(7) Uani 1 1 d . . . . .
F4S F 0.4146(18) 0.8579(6) 0.3093(2) 0.0310(15) Uani 1 1 d . . . . .
F3S F 0.6437(19) 0.9195(7) 0.2267(3) 0.0352(16) Uani 1 1 d . . . . .
F1S F -0.1191(18) 0.5455(7) 0.2348(3) 0.0363(17) Uani 1 1 d . . . . .
F2S F 0.1357(19) 0.5982(7) 0.1529(3) 0.0360(16) Uani 1 1 d . . . . .
O1 O 0.658(3) 0.8303(9) 0.4686(3) 0.045(3) Uani 1 1 d . . . . .
C4S C 0.388(3) 0.7620(12) 0.1870(4) 0.034(3) Uani 1 1 d . . . . .
C6S C 0.339(3) 0.7950(11) 0.2711(4) 0.027(2) Uani 1 1 d . . . . .
C5S C 0.462(3) 0.8261(11) 0.2279(4) 0.027(2) Uani 1 1 d . . . . .
C1S C 0.143(3) 0.6986(12) 0.2747(4) 0.033(3) Uani 1 1 d . . . . .
C3S C 0.199(3) 0.6664(11) 0.1909(5) 0.031(3) Uani 1 1 d . . . . .
C2S C 0.071(3) 0.6371(11) 0.2330(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.459(4) 0.8452(15) 0.4284(5) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.277564 0.779976 0.429639 0.052 Uiso 1 1 calc R U . . .
H2B H 0.578733 0.832783 0.395569 0.052 Uiso 1 1 calc R U . . .
C1 C 0.754(4) 0.7210(14) 0.4764(5) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.335(5) 0.9742(15) 0.4316(6) 0.054(4) Uani 1 1 d . . . . .
H3A H 0.183373 0.990843 0.401793 0.081 Uiso 1 1 calc R U . . .
H3B H 0.519505 1.038114 0.430651 0.081 Uiso 1 1 calc R U . . .
H3C H 0.215460 0.984888 0.464560 0.081 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 S1 2.318(3) . ?
Pt1 S1 2.318(3) 3_766 ?
Pt1 S2 2.328(3) . ?
Pt1 S2 2.328(3) 3_766 ?
I1S C1S 2.070(13) . ?
I2S C4S 2.075(14) . ?
S1 C1 1.690(16) . ?
S2 C1 1.726(13) . ?
F4S C6S 1.332(13) . ?
F3S C5S 1.327(15) . ?
F1S C2S 1.337(15) . ?
F2S C3S 1.348(14) . ?
O1 C2 1.448(18) . ?
O1 C1 1.314(19) . ?
C4S C5S 1.402(18) . ?
C4S C3S 1.37(2) . ?
C6S C5S 1.399(18) . ?
C6S C1S 1.40(2) . ?
C1S C2S 1.404(17) . ?
C3S C2S 1.37(2) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.55(2) . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.0 . 3_766 ?
S1 Pt1 S2 75.46(12) 3_766 3_766 ?
S1 Pt1 S2 104.54(12) . 3_766 ?
S1 Pt1 S2 75.46(12) . . ?
S1 Pt1 S2 104.54(12) 3_766 . ?
S2 Pt1 S2 180.0 . 3_766 ?
C1 S1 Pt1 86.5(5) . . ?
C1 S2 Pt1 85.4(6) . . ?
C1 O1 C2 116.1(12) . . ?
C5S C4S I2S 120.2(10) . . ?
C3S C4S I2S 121.8(9) . . ?
C3S C4S C5S 118.0(12) . . ?
F4S C6S C5S 119.1(11) . . ?
F4S C6S C1S 120.0(12) . . ?
C1S C6S C5S 120.9(11) . . ?
F3S C5S C4S 121.3(11) . . ?
F3S C5S C6S 118.1(10) . . ?
C6S C5S C4S 120.7(12) . . ?
C6S C1S I1S 121.5(9) . . ?
C6S C1S C2S 117.0(12) . . ?
C2S C1S I1S 121.6(11) . . ?
F2S C3S C4S 119.9(12) . . ?
F2S C3S C2S 118.4(11) . . ?
C4S C3S C2S 121.7(11) . . ?
F1S C2S C1S 118.8(12) . . ?
F1S C2S C3S 119.5(10) . . ?
C3S C2S C1S 121.6(12) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
O1 C2 C3 106.2(13) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
S1 C1 S2 112.7(9) . . ?
O1 C1 S1 129.7(10) . . ?
O1 C1 S2 117.7(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S2 -0.9(8) . . . . ?
Pt1 S1 C1 O1 178.7(16) . . . . ?
Pt1 S2 C1 S1 0.9(8) . . . . ?
Pt1 S2 C1 O1 -178.8(13) . . . . ?
I1S C1S C2S F1S 1.9(17) . . . . ?
I1S C1S C2S C3S -176.1(10) . . . . ?
I2S C4S C5S F3S 2.4(17) . . . . ?
I2S C4S C5S C6S -179.2(9) . . . . ?
I2S C4S C3S F2S 1.3(17) . . . . ?
I2S C4S C3S C2S -179.0(10) . . . . ?
F4S C6S C5S F3S -1.5(17) . . . . ?
F4S C6S C5S C4S -180.0(11) . . . . ?
F4S C6S C1S I1S -1.5(16) . . . . ?
F4S C6S C1S C2S 179.4(11) . . . . ?
F2S C3S C2S F1S -2.6(18) . . . . ?
F2S C3S C2S C1S 175.4(11) . . . . ?
C4S C3S C2S F1S 177.7(12) . . . . ?
C4S C3S C2S C1S -4(2) . . . . ?
C6S C1S C2S F1S -179.1(11) . . . . ?
C6S C1S C2S C3S 2.9(19) . . . . ?
C5S C4S C3S F2S -176.1(12) . . . . ?
C5S C4S C3S C2S 3.6(19) . . . . ?
C5S C6S C1S I1S 177.9(9) . . . . ?
C5S C6S C1S C2S -1.2(18) . . . . ?
C1S C6S C5S F3S 179.1(11) . . . . ?
C1S C6S C5S C4S 0.6(19) . . . . ?
C3S C4S C5S F3S 179.9(12) . . . . ?
C3S C4S C5S C6S -1.8(19) . . . . ?
C2 O1 C1 S1 0(2) . . . . ?
C2 O1 C1 S2 179.7(11) . . . . ?
C1 O1 C2 C3 170.5(15) . . . . ?

# end Validation Reply Form
_olex2_date_sample_data_collection 2020-12-29
_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 2.083
_oxdiff_exptl_absorpt_empirical_full_min 0.412
# start Validation Reply Form
_vrf_PLAT431_17455_as43          
;
PROBLEM: Short Inter HL..A Contact  I1S      ..S2       .       3.40 Ang.  
RESPONSE: These Alerts are related to I-S halogen bonds
;
####################################################################### 
# 
# 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_17456_as44
_database_code_depnum_ccdc_archive 'CCDC 2421929'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2025-05-01 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 O2 Pt S4, 2(C6 F4 I2)'
_chemical_formula_sum            'C18 H10 F8 I4 O2 Pt S4'
_chemical_formula_weight         1241.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 C12 H10 O2 S4 I4 F8'
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'
I I -0.3257 6.8362 '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                   5.9888(2)
_cell_length_b                   8.4835(2)
_cell_length_c                   14.2189(2)
_cell_angle_alpha                79.530(2)
_cell_angle_beta                 79.269(2)
_cell_angle_gamma                88.855(2)
_cell_volume                     697.88(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3470
_cell_measurement_theta_min      3.1940
_shelx_estimated_absorpt_T_max   0.087
_shelx_estimated_absorpt_T_min   0.057
_exptl_absorpt_coefficient_mu    47.615
_exptl_absorpt_correction_T_max  0.169
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 8 0.0615
0 5 2 0.0541
-1 -5 2 0.0562
2 0 -7 0.0597
-3 1 3 0.0820
1 2 9 0.0645
1 -5 -1 0.0513
-1 2 8 0.0670
-1 5 1 0.0595
3 0 -3 0.0468
4 0 2 0.0556
4 2 1 0.0569
-2 -1 5 0.0701
3 1 8 0.0744
-1 -4 -7 0.0364
-1 -5 -4 0.0420
1 5 1 0.0569
0 4 -4 0.0440
-3 2 -6 0.0534
4 -2 2 0.0602
0 -1 9 0.0591
-2 -4 -4 0.0476
0 -4 -7 0.0372
1 5 -1 0.0530
0 -4 5 0.0570
-1 -2 7 0.0584
0 5 0 0.0459
3 -1 8 0.0735

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0005 -0.0017 8.0016 0.1926 -0.0411 -0.9604
-0.0070 5.0038 1.9993 0.5662 0.7129 0.0218
-0.9932 -5.0049 2.0013 -0.3680 -0.8078 -0.5368
2.0003 0.0021 -7.0010 -0.3978 0.2034 0.9186
-3.0013 0.9988 2.9994 0.7212 -0.2689 -0.4939
0.9966 2.0009 9.0021 0.0111 0.5445 -0.8348
1.0068 -5.0034 -0.9987 -0.7715 -0.5506 -0.0636
-1.0032 1.9999 8.0011 0.4202 0.2333 -0.8626
-1.0068 5.0034 0.9987 0.7715 0.5506 0.0636
2.9999 0.0020 -2.9997 -0.6073 0.4061 0.5428
3.9995 0.0018 2.0019 -0.8183 0.6223 0.0556
3.9968 2.0036 1.0012 -0.5892 0.8832 0.2648
-1.9988 -1.0026 5.0007 0.2868 -0.3675 -0.7448
2.9978 1.0013 8.0028 -0.5091 0.6915 -0.6331
-0.9940 -4.0028 -7.0011 -0.2415 -0.7919 0.5143
-0.9928 -5.0040 -4.0002 -0.3595 -0.8887 0.1313
0.9930 5.0044 0.9995 0.3638 0.8482 0.2027
-0.0052 4.0038 -4.0019 0.4609 0.4949 0.6410
-3.0021 2.0009 -6.0030 0.8477 -0.2530 0.5571
4.0022 -1.9998 2.0024 -1.0459 0.3479 -0.0422
0.0007 -1.0021 9.0024 -0.1265 -0.0159 -1.0510
-1.9941 -4.0037 -4.0008 -0.0419 -0.9003 0.1106
0.0060 -4.0022 -7.0008 -0.4454 -0.6431 0.5839
1.2637 4.8989 -1.0028 0.2994 0.8470 0.4393
-0.0298 -3.8298 5.2519 -0.4358 -0.4593 -0.7740
-1.1890 -2.1430 6.6177 -0.0099 -0.3817 -0.9242
0.1442 5.3906 -0.1445 0.5823 0.7595 0.2899
2.5127 -0.7515 7.5377 -0.6083 0.3724 -0.7009

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5787
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.899
_diffrn_reflns_theta_min         3.217
_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            HyPix3000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -83.00   0.50    0.20    --  -38.95  -9.00   9.00   60
  2  ω    -14.00  28.00   0.50    0.20    --   38.95  -9.00   9.00   84
  3  ω     15.00  67.00   0.50    0.20    --   38.95   9.00-176.00  104
  4  ω     77.00 108.00   0.50    0.20    --   38.95   9.00-176.00   62
  5  ω     84.00 110.00   0.50    0.25    --  100.00  -9.00   9.00   52
  6  ω     82.00 107.00   0.50    0.25    --  100.00   9.00-176.00   50
  7  ω    -22.00   3.00   0.50    0.20    --  -38.95   9.00-176.00   50
  8  ω    -86.00 -60.00   0.50    0.20    --  -38.95 138.00-180.00   52
  9  ω    -59.00  24.00   0.50    0.20    --  -38.95  54.00 -30.00  166
 10  ω      3.00  28.00   0.50    0.20    --  -38.95  32.00-120.00   50
 11  ω    -73.00 -47.00   0.50    0.20    --  -38.95 138.00-120.00   52
 12  ω    -56.00 -31.00   0.50    0.20    --  -38.95 138.00-180.00   50
 13  ω    -65.00  10.00   0.50    0.20    --  -38.95  77.00 120.00  150
 14  ω    -52.00 -13.00   0.50    0.20    --  -38.95  32.00-120.00   78
 15  ω    -60.00 -34.00   0.50    0.20    --  -38.95  -9.00   9.00   52
 16  ω    -12.00  61.00   0.50    0.20    --   38.95 -65.00 120.00  146
 17  ω     36.00  61.00   0.50    0.20    --   38.95  43.00-120.00   50
 18  ω     -5.00  50.00   0.50    0.20    --   38.95 -54.00 -30.00  110
 19  ω     31.00  69.00   0.50    0.20    --   38.95-104.00 120.00   76
 20  ω     62.00 100.00   0.50    0.20    --   38.95  43.00-120.00   76
 21  ω    -24.00  18.00   0.50    0.20    --   38.95 -54.00  30.00   84
 22  ω     59.00 126.00   0.50    0.25    --  100.00 -86.00 150.00  134
 23  ω     31.00 102.00   0.50    0.25    --  100.00-111.00  60.00  142
 24  ω     31.00 101.00   0.50    0.25    --  100.00 -30.00-180.00  140
 25  ω     93.00 119.00   0.50    0.25    --  100.00 -22.00  90.00   52
 26  ω     30.00  76.00   0.50    0.25    --  100.00 -22.00  90.00   92
 27  ω    103.00 154.00   0.50    0.25    --  100.00 111.00-180.00  102
 28  ω     37.00 101.00   0.50    0.25    --  100.00-133.00  60.00  128
 29  ω     52.00 107.00   0.50    0.25    --  100.00-111.00  90.00  110
 30  ω     38.00  83.00   0.50    0.25    --  100.00 -61.00-120.00   90
 31  ω     97.00 122.00   0.50    0.25    --  100.00 -61.00-120.00   50
 32  ω     70.00 132.00   0.50    0.25    --  100.00  15.00  30.00  124
 33  ω     89.00 154.00   0.50    0.25    --  100.00  61.00-180.00  130
 34  ω     90.00 116.00   0.50    0.25    --  100.00 111.00-150.00   52
 35  ω     88.00 144.00   0.50    0.25    --  100.00  93.00-120.00  112
 36  ω     90.00 148.00   0.50    0.25    --  100.00  93.00-150.00  116
 37  ω     45.00 108.00   0.50    0.25    --  100.00-111.00 -30.00  126
 38  ω     31.00  85.00   0.50    0.25    --  100.00 -30.00 -90.00  108
 39  ω     34.00  69.00   0.50    0.25    --  100.00 -69.00-150.00   70
 40  ω     68.00 104.00   0.50    0.25    --  100.00-111.00 -60.00   72
 41  ω     32.00  58.00   0.50    0.25    --  100.00-111.00 -60.00   52
 42  ω     69.00 105.00   0.50    0.25    --  100.00 -93.00 120.00   72
 43  ω    115.00 148.00   0.50    0.25    --  100.00  61.00  90.00   66
 44  ω     36.00  74.00   0.50    0.25    --  100.00 -86.00 -30.00   76
 45  ω     83.00 108.00   0.50    0.25    --  100.00-111.00-120.00   50
 46  ω     85.00 117.00   0.50    0.25    --  100.00-133.00-180.00   64
 47  ω     42.00  83.00   0.50    0.25    --  100.00 -30.00   0.00   82
 48  ω     89.00 114.00   0.50    0.25    --  100.00 -30.00   0.00   50
 49  ω     40.00  67.00   0.50    0.25    --  100.00-133.00-180.00   54
 50  ω     41.00  74.00   0.50    0.25    --  100.00-111.00-120.00   66
 51  ω    101.00 127.00   0.50    0.25    --  100.00  30.00 120.00   52
 52  ω     85.00 157.00   0.50    0.25    --  100.00  37.00 -30.00  144
 53  ω     31.00  66.00   0.50    0.25    --  100.00 -93.00 120.00   70
 54  ω     44.00  87.00   0.50    0.25    --  100.00 -93.00  90.00   86
 55  ω     47.00 120.00   0.50    0.25    --  100.00 -53.00  90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2039379000
_diffrn_orient_matrix_UB_12      0.1134397000
_diffrn_orient_matrix_UB_13      -0.0014100000
_diffrn_orient_matrix_UB_21      0.1487734000
_diffrn_orient_matrix_UB_22      0.1372820000
_diffrn_orient_matrix_UB_23      0.0134999000
_diffrn_orient_matrix_UB_31      0.0696005000
_diffrn_orient_matrix_UB_32      0.0489262000
_diffrn_orient_matrix_UB_33      -0.1113093000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2514
_reflns_number_total             2604
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.00149(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.044
_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)+(0.0674P)²+0.1156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
1.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_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 1.000000 1.000000 0.500000 0.01520(15) Uani 1 2 d S . P . .
I1S I 0.26774(7) 0.89452(4) 0.71308(3) 0.02035(16) Uani 1 1 d . . . . .
I2S I 0.28291(7) 0.80800(5) 1.14385(3) 0.02388(16) Uani 1 1 d . . . . .
S1 S 0.7675(2) 0.78392(17) 0.49921(10) 0.0181(3) Uani 1 1 d . . . . .
S2 S 1.2170(2) 0.85284(17) 0.39444(10) 0.0188(3) Uani 1 1 d . . . . .
F3S F 0.9260(7) 0.5882(5) 0.8845(3) 0.0256(8) Uani 1 1 d . . . . .
F1S F 0.1237(7) 0.8976(5) 0.9390(3) 0.0258(8) Uani 1 1 d . . . . .
F2S F 0.7354(6) 0.6323(5) 1.0635(3) 0.0285(9) Uani 1 1 d . . . . .
F4S F 0.7247(6) 0.6971(5) 0.7313(3) 0.0252(8) Uani 1 1 d . . . . .
O1 O 1.0021(8) 0.5955(5) 0.3824(3) 0.0225(9) Uani 1 1 d . . . . .
C5S C 0.7291(11) 0.6642(7) 0.8988(5) 0.0200(12) Uani 1 1 d . . . . .
C2S C 0.3207(11) 0.8204(8) 0.9252(4) 0.0192(12) Uani 1 1 d . . . . .
C1S C 0.4202(11) 0.7998(7) 0.8317(4) 0.0210(12) Uani 1 1 d . . . . .
C1 C 0.9898(11) 0.7236(7) 0.4208(4) 0.0174(11) Uani 1 1 d . . . . .
C6S C 0.6224(11) 0.7201(7) 0.8191(4) 0.0188(12) Uani 1 1 d . . . . .
C3 C 0.6651(12) 0.5582(8) 0.3154(5) 0.0270(14) Uani 1 1 d . . . . .
H3A H 0.772209 0.557075 0.244123 0.040 Uiso 1 1 calc R U . . .
H3B H 0.612084 0.681015 0.320699 0.040 Uiso 1 1 calc R U . . .
H3C H 0.514726 0.481857 0.323950 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7979(11) 0.4956(8) 0.3944(4) 0.0208(12) Uani 1 1 d . . . . .
H2A H 0.691796 0.497265 0.465812 0.025 Uiso 1 1 calc R U . . .
H2B H 0.846942 0.371502 0.390720 0.025 Uiso 1 1 calc R U . . .
C3S C 0.4225(11) 0.7653(7) 1.0049(4) 0.0208(12) Uani 1 1 d . . . . .
C4S C 0.6278(11) 0.6892(8) 0.9898(5) 0.0209(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3269(14) 2_776 ?
Pt1 S1 2.3269(14) . ?
Pt1 S2 2.3217(14) 2_776 ?
Pt1 S2 2.3217(14) . ?
I1S C1S 2.092(6) . ?
I2S C3S 2.090(6) . ?
S1 C1 1.705(6) . ?
S2 C1 1.707(6) . ?
F3S C5S 1.332(7) . ?
F1S C2S 1.337(8) . ?
F2S C4S 1.342(7) . ?
F4S C6S 1.330(7) . ?
O1 C1 1.297(7) . ?
O1 C2 1.467(8) . ?
C5S C6S 1.408(9) . ?
C5S C4S 1.375(9) . ?
C2S C1S 1.392(9) . ?
C2S C3S 1.387(9) . ?
C1S C6S 1.373(9) . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?
C3 C2 1.509(9) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C3S C4S 1.376(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.0 . 2_776 ?
S2 Pt1 S1 104.71(5) 2_776 . ?
S2 Pt1 S1 75.29(5) 2_776 2_776 ?
S2 Pt1 S1 75.29(5) . . ?
S2 Pt1 S1 104.71(5) . 2_776 ?
S2 Pt1 S2 180.0 . 2_776 ?
C1 S1 Pt1 86.0(2) . . ?
C1 S2 Pt1 86.1(2) . . ?
C1 O1 C2 119.6(5) . . ?
F3S C5S C6S 119.3(6) . . ?
F3S C5S C4S 121.4(6) . . ?
C4S C5S C6S 119.2(6) . . ?
F1S C2S C1S 119.5(6) . . ?
F1S C2S C3S 118.8(5) . . ?
C3S C2S C1S 121.7(6) . . ?
C2S C1S I1S 120.3(5) . . ?
C6S C1S I1S 121.0(5) . . ?
C6S C1S C2S 118.6(6) . . ?
S1 C1 S2 112.6(3) . . ?
O1 C1 S1 127.8(5) . . ?
O1 C1 S2 119.6(5) . . ?
F4S C6S C5S 118.4(6) . . ?
F4S C6S C1S 121.1(6) . . ?
C1S C6S C5S 120.5(6) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
O1 C2 C3 109.8(5) . . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2S C3S I2S 121.7(5) . . ?
C4S C3S I2S 119.7(5) . . ?
C4S C3S C2S 118.5(6) . . ?
F2S C4S C5S 116.9(6) . . ?
F2S C4S C3S 121.7(6) . . ?
C5S C4S C3S 121.4(6) . . ?

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 S1 C1 S2 -1.1(3) . . . . ?
Pt1 S1 C1 O1 178.2(5) . . . . ?
Pt1 S2 C1 S1 1.1(3) . . . . ?
Pt1 S2 C1 O1 -178.2(5) . . . . ?
I1S C1S C6S F4S -1.8(8) . . . . ?
I1S C1S C6S C5S 176.7(5) . . . . ?
I2S C3S C4S F2S 4.2(8) . . . . ?
I2S C3S C4S C5S -177.6(5) . . . . ?
F3S C5S C6S F4S -1.0(9) . . . . ?
F3S C5S C6S C1S -179.5(5) . . . . ?
F3S C5S C4S F2S -0.6(9) . . . . ?
F3S C5S C4S C3S -178.9(5) . . . . ?
F1S C2S C1S I1S 1.8(8) . . . . ?
F1S C2S C1S C6S -180.0(6) . . . . ?
F1S C2S C3S I2S -2.5(8) . . . . ?
F1S C2S C3S C4S -178.5(5) . . . . ?
C2S C1S C6S F4S 180.0(5) . . . . ?
C2S C1S C6S C5S -1.6(9) . . . . ?
C2S C3S C4S F2S -179.7(6) . . . . ?
C2S C3S C4S C5S -1.5(10) . . . . ?
C1S C2S C3S I2S 176.3(5) . . . . ?
C1S C2S C3S C4S 0.3(9) . . . . ?
C1 O1 C2 C3 86.5(7) . . . . ?
C6S C5S C4S F2S 179.4(5) . . . . ?
C6S C5S C4S C3S 1.1(10) . . . . ?
C2 O1 C1 S1 8.8(8) . . . . ?
C2 O1 C1 S2 -171.9(4) . . . . ?
C3S C2S C1S I1S -177.1(5) . . . . ?
C3S C2S C1S C6S 1.2(9) . . . . ?
C4S C5S C6S F4S 178.9(5) . . . . ?
C4S C5S C6S C1S 0.4(9) . . . . ?

_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_20064-17825_vit015_auto
_database_code_depnum_ccdc_archive 'CCDC 2421930'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 O2 Pt S4, C12 F8 I2'
_chemical_formula_sum            'C18 H10 F8 I2 O2 Pt S4'
_chemical_formula_weight         987.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt S4 O2 C18 F10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9538(2)
_cell_length_b                   14.6829(2)
_cell_length_c                   7.34950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.3850(10)
_cell_angle_gamma                90
_cell_volume                     2476.93(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      2.9050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            58038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.353
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -12.00   1.00   20.00    --  -18.37 -77.00  90.00   27
  2  ω    -91.00 -65.00   1.00   20.00    --  -18.37-178.00   0.00   26
  3  ω     16.00  68.00   1.00   20.00    --   19.46  57.00-180.00   52
  4  ω     -5.00  42.00   1.00   20.00    --   19.46  19.00 -60.00   47
  5  ω    -37.00  -2.00   1.00   20.00    --  -18.37 -77.00-180.00   35
  6  ω    -70.00 -41.00   1.00   20.00    --  -18.37-178.00 -30.00   29
  7  ω     45.00  80.00   1.00   20.00    --   19.46 178.00-120.00   35
  8  ω    -83.00 -42.00   1.00   20.00    --  -18.37-178.00-150.00   41
  9  ω    -19.00  10.00   1.00   20.00    --  -18.37  57.00  30.00   29
 10  ω     -6.00  32.00   1.00   20.00    --   19.46  77.00 -60.00   38
 11  ω      9.00  37.00   1.00   20.00    --   19.46 -38.00-180.00   28
 12  ω     -6.00  38.00   1.00   20.00    --   19.46  77.00  60.00   44
 13  ω      6.00  37.00   1.00   20.00    --   19.46  38.00-150.00   31
 14  ω     42.00  81.00   1.00   20.00    --   19.46  38.00-150.00   39
 15  ω      3.00  39.00   1.00   20.00    --   19.46  77.00   0.00   36
 16  ω    -45.00  23.00   1.00   20.00    --   19.46 -19.00  60.00   68
 17  ω    -35.00   3.00   1.00   20.00    --  -18.37 -77.00-120.00   38
 18  ω    -74.00 -47.00   1.00   20.00    --  -18.37 128.00  23.76   27
 19  ω    -49.00 -23.00   1.00   20.00    --   19.46 -38.00  60.00   26
 20  ω      2.00  88.00   1.00   20.00    --   19.46  38.00  30.00   86
 21  ω      1.00  89.00   1.00   20.00    --   19.46  38.00 120.00   88
 22  ω    -20.00  58.00   1.00   20.00    --   19.46 -99.00-150.00   78
 23  ω      2.00  74.00   1.00   20.00    --   19.46-127.00  21.32   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247636000
_diffrn_orient_matrix_UB_12      0.0215065000
_diffrn_orient_matrix_UB_13      -0.0390883000
_diffrn_orient_matrix_UB_21      0.0184825000
_diffrn_orient_matrix_UB_22      0.0292765000
_diffrn_orient_matrix_UB_23      -0.0502250000
_diffrn_orient_matrix_UB_31      0.0002710000
_diffrn_orient_matrix_UB_32      -0.0318446000
_diffrn_orient_matrix_UB_33      -0.0725548000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6333
_reflns_number_total             7033
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+3.2531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5A(0.02) H5B(0.02) H2A(0.029) H2B(0.029) H6A(0.03) H6B(0.03)
 H6C(0.03) H3A(0.044) H3B(0.044) H3C(0.044)
 Fixed X: H5A(0.490002) H5B(0.524872) H2A(0.27259) H2B(0.300676) H6A(0.583219)
 H6B(0.621021) H6C(0.583196) H3A(0.172704) H3B(0.208343) H3C(0.202366)
 Fixed Y: H5A(0.601244) H5B(0.506002) H2A(0.735376) H2B(0.636721)
 H6A(0.556188) H6B(0.583622) H6C(0.67066) H3A(0.673298) H3B(0.690214)
 H3C(0.578142)
 Fixed Z: H5A(0.06747) H5B(0.170236) H2A(1.175205) H2B(1.28522) H6A(-0.084568)
 H6B(0.121791) H6C(-0.001509) H3A(1.207485) H3B(1.421933) H3C(1.32843)
;
_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 0.39657(2) 0.62236(2) 0.67150(2) 0.01356(3) Uani 1 1 d . . . . .
I2S I 0.65643(2) 0.65041(2) 0.54425(3) 0.01962(5) Uani 1 1 d . . . . .
I1S I 1.14065(2) 0.58921(2) 0.76599(3) 0.02266(5) Uani 1 1 d . . . . .
S3 S 0.48952(3) 0.68238(5) 0.62821(10) 0.01707(14) Uani 1 1 d . . . . .
S4 S 0.42639(3) 0.56477(5) 0.39345(10) 0.01656(14) Uani 1 1 d . . . . .
S1 S 0.36790(3) 0.67648(5) 0.95380(10) 0.01759(15) Uani 1 1 d . . . . .
S2 S 0.30386(3) 0.56204(5) 0.71468(10) 0.01893(15) Uani 1 1 d . . . . .
F3S F 0.95047(8) 0.76531(11) 0.5241(2) 0.0204(4) Uani 1 1 d . . . . .
F6S F 0.87653(8) 0.65973(12) 0.3088(2) 0.0205(4) Uani 1 1 d . . . . .
F7S F 0.85169(8) 0.60292(13) 0.9345(2) 0.0218(4) Uani 1 1 d . . . . .
F8S F 0.73648(8) 0.61247(13) 0.8920(2) 0.0234(4) Uani 1 1 d . . . . .
F5S F 0.76124(8) 0.66880(12) 0.2651(2) 0.0202(4) Uani 1 1 d . . . . .
F1S F 1.03353(8) 0.45632(12) 0.8351(2) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.53297(9) 0.62964(13) 0.3175(3) 0.0154(4) Uani 1 1 d . . . . .
F2S F 0.92019(8) 0.47202(12) 0.7687(2) 0.0219(4) Uani 1 1 d . . . . .
F4S F 1.06449(8) 0.74774(13) 0.5806(3) 0.0264(4) Uani 1 1 d . . . . .
O1 O 0.26112(10) 0.61235(15) 1.0283(3) 0.0213(5) Uani 1 1 d . . . . .
C7S C 0.74570(13) 0.64049(18) 0.5770(4) 0.0138(5) Uani 1 1 d . . . . .
C4 C 0.48848(13) 0.62482(18) 0.4267(4) 0.0143(6) Uani 1 1 d . . . . .
C5 C 0.52858(13) 0.5792(2) 0.1440(4) 0.0165(6) Uani 1 1 d . . . . .
H5A H 0.490002 0.601244 0.067470 0.020 Uiso 1 1 calc R U . . .
H5B H 0.524872 0.506002 0.170236 0.020 Uiso 1 1 calc R U . . .
C12S C 0.77073(13) 0.62334(19) 0.7463(4) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.26483(15) 0.6630(2) 1.2013(4) 0.0239(7) Uani 1 1 d . . . . .
H2A H 0.272590 0.735376 1.175205 0.029 Uiso 1 1 calc R U . . .
H2B H 0.300676 0.636721 1.285220 0.029 Uiso 1 1 calc R U . . .
C9S C 0.84216(13) 0.64801(19) 0.4538(4) 0.0141(6) Uani 1 1 d . . . . .
C2S C 1.01407(13) 0.5327(2) 0.7564(4) 0.0165(6) Uani 1 1 d . . . . .
C1S C 1.05245(13) 0.6013(2) 0.7101(4) 0.0170(6) Uani 1 1 d . . . . .
C8S C 0.78282(13) 0.65285(19) 0.4313(4) 0.0154(6) Uani 1 1 d . . . . .
C5S C 0.97055(13) 0.68754(19) 0.5983(4) 0.0156(6) Uani 1 1 d . . . . .
C11S C 0.82995(14) 0.6181(2) 0.7673(4) 0.0162(6) Uani 1 1 d . . . . .
C1 C 0.30539(13) 0.61716(19) 0.9178(4) 0.0163(6) Uani 1 1 d . . . . .
C6 C 0.58264(14) 0.5987(2) 0.0378(4) 0.0203(6) Uani 1 1 d . . . . .
H6A H 0.583219 0.556188 -0.084568 0.030 Uiso 1 1 calc R U . . .
H6B H 0.621021 0.583622 0.121791 0.030 Uiso 1 1 calc R U . . .
H6C H 0.583196 0.670660 -0.001509 0.030 Uiso 1 1 calc R U . . .
C10S C 0.86777(13) 0.62924(18) 0.6224(4) 0.0135(5) Uani 1 1 d . . . . .
C4S C 0.93133(13) 0.61952(19) 0.6464(4) 0.0137(5) Uani 1 1 d . . . . .
C6S C 1.02923(13) 0.6789(2) 0.6289(4) 0.0174(6) Uani 1 1 d . . . . .
C3S C 0.95508(13) 0.5413(2) 0.7243(4) 0.0167(6) Uani 1 1 d . . . . .
C3 C 0.20833(16) 0.6503(3) 1.2960(5) 0.0295(8) Uani 1 1 d . . . . .
H3A H 0.172704 0.673298 1.207485 0.044 Uiso 1 1 calc R U . . .
H3B H 0.208343 0.690214 1.421933 0.044 Uiso 1 1 calc R U . . .
H3C H 0.202366 0.578142 1.328430 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S3 2.3322(8) . ?
Pt1 S4 2.3191(7) . ?
Pt1 S1 2.3211(7) . ?
Pt1 S2 2.3287(8) . ?
I2S C7S 2.066(3) . ?
I1S C1S 2.071(3) . ?
S3 C4 1.705(3) . ?
S4 C4 1.692(3) . ?
S1 C1 1.698(3) . ?
S2 C1 1.698(3) . ?
F3S C5S 1.345(3) . ?
F6S C9S 1.341(3) . ?
F7S C11S 1.341(3) . ?
F8S C12S 1.342(3) . ?
F5S C8S 1.336(3) . ?
F1S C2S 1.337(3) . ?
O2 C4 1.305(3) . ?
O2 C5 1.477(3) . ?
F2S C3S 1.336(3) . ?
F4S C6S 1.344(3) . ?
O1 C2 1.475(4) . ?
O1 C1 1.307(4) . ?
C7S C12S 1.390(4) . ?
C7S C8S 1.385(4) . ?
C5 H5A 1.0950 . ?
C5 H5B 1.0950 . ?
C5 C6 1.498(4) . ?
C12S C11S 1.369(4) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.488(5) . ?
C9S C8S 1.373(4) . ?
C9S C10S 1.396(4) . ?
C2S C1S 1.382(4) . ?
C2S C3S 1.379(4) . ?
C1S C6S 1.391(4) . ?
C5S C4S 1.392(4) . ?
C5S C6S 1.370(4) . ?
C11S C10S 1.388(4) . ?
C6 H6A 1.0950 . ?
C6 H6B 1.0950 . ?
C6 H6C 1.0950 . ?
C10S C4S 1.475(4) . ?
C4S C3S 1.393(4) . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?

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
S4 Pt1 S3 75.04(3) . . ?
S4 Pt1 S1 178.39(3) . . ?
S4 Pt1 S2 104.88(3) . . ?
S1 Pt1 S3 104.93(3) . . ?
S1 Pt1 S2 75.14(3) . . ?
S2 Pt1 S3 179.85(3) . . ?
C4 S3 Pt1 85.63(10) . . ?
C4 S4 Pt1 86.33(10) . . ?
C1 S1 Pt1 85.95(10) . . ?
C1 S2 Pt1 85.70(11) . . ?
C4 O2 C5 117.0(2) . . ?
C1 O1 C2 117.9(2) . . ?
C12S C7S I2S 121.4(2) . . ?
C8S C7S I2S 121.0(2) . . ?
C8S C7S C12S 117.6(3) . . ?
S4 C4 S3 112.99(17) . . ?
O2 C4 S3 120.1(2) . . ?
O2 C4 S4 126.9(2) . . ?
O2 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
O2 C5 C6 107.6(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
F8S C12S C7S 119.7(3) . . ?
F8S C12S C11S 119.3(3) . . ?
C11S C12S C7S 121.0(3) . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
O1 C2 C3 107.2(3) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
F6S C9S C8S 119.1(2) . . ?
F6S C9S C10S 119.0(3) . . ?
C8S C9S C10S 121.9(3) . . ?
F1S C2S C1S 120.4(3) . . ?
F1S C2S C3S 118.4(3) . . ?
C3S C2S C1S 121.2(3) . . ?
C2S C1S I1S 120.9(2) . . ?
C2S C1S C6S 117.4(3) . . ?
C6S C1S I1S 121.8(2) . . ?
F5S C8S C7S 120.3(3) . . ?
F5S C8S C9S 118.7(3) . . ?
C9S C8S C7S 121.0(3) . . ?
F3S C5S C4S 119.4(3) . . ?
F3S C5S C6S 118.6(3) . . ?
C6S C5S C4S 121.9(3) . . ?
F7S C11S C12S 118.4(3) . . ?
F7S C11S C10S 119.4(3) . . ?
C12S C11S C10S 122.2(3) . . ?
S1 C1 S2 113.21(17) . . ?
O1 C1 S1 126.2(2) . . ?
O1 C1 S2 120.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9S C10S C4S 122.4(3) . . ?
C11S C10S C9S 116.3(3) . . ?
C11S C10S C4S 121.3(3) . . ?
C5S C4S C10S 122.8(3) . . ?
C5S C4S C3S 116.4(3) . . ?
C3S C4S C10S 120.9(3) . . ?
F4S C6S C1S 120.0(3) . . ?
F4S C6S C5S 118.7(3) . . ?
C5S C6S C1S 121.3(3) . . ?
F2S C3S C2S 118.6(3) . . ?
F2S C3S C4S 119.6(3) . . ?
C2S C3S C4S 121.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S3 C4 S4 -1.05(14) . . . . ?
Pt1 S3 C4 O2 179.4(2) . . . . ?
Pt1 S4 C4 S3 1.05(14) . . . . ?
Pt1 S4 C4 O2 -179.4(2) . . . . ?
Pt1 S1 C1 S2 -0.59(14) . . . . ?
Pt1 S1 C1 O1 -179.9(3) . . . . ?
Pt1 S2 C1 S1 0.59(14) . . . . ?
Pt1 S2 C1 O1 179.9(2) . . . . ?
I2S C7S C12S F8S 0.3(4) . . . . ?
I2S C7S C12S C11S -179.1(2) . . . . ?
I2S C7S C8S F5S -2.0(4) . . . . ?
I2S C7S C8S C9S 178.7(2) . . . . ?
I1S C1S C6S F4S 1.6(4) . . . . ?
I1S C1S C6S C5S -177.7(2) . . . . ?
F3S C5S C4S C10S -1.0(4) . . . . ?
F3S C5S C4S C3S -179.3(2) . . . . ?
F3S C5S C6S F4S -1.2(4) . . . . ?
F3S C5S C6S C1S 178.1(3) . . . . ?
F6S C9S C8S F5S 0.2(4) . . . . ?
F6S C9S C8S C7S 179.5(2) . . . . ?
F6S C9S C10S C11S 179.8(2) . . . . ?
F6S C9S C10S C4S -1.6(4) . . . . ?
F7S C11S C10S C9S -177.8(2) . . . . ?
F7S C11S C10S C4S 3.5(4) . . . . ?
F8S C12S C11S F7S -0.5(4) . . . . ?
F8S C12S C11S C10S -179.6(3) . . . . ?
F1S C2S C1S I1S -1.3(4) . . . . ?
F1S C2S C1S C6S -179.9(3) . . . . ?
F1S C2S C3S F2S -1.8(4) . . . . ?
F1S C2S C3S C4S 178.6(3) . . . . ?
C7S C12S C11S F7S 178.9(3) . . . . ?
C7S C12S C11S C10S -0.2(4) . . . . ?
C4 O2 C5 C6 176.9(2) . . . . ?
C5 O2 C4 S3 -179.04(19) . . . . ?
C5 O2 C4 S4 1.5(4) . . . . ?
C12S C7S C8S F5S 179.5(2) . . . . ?
C12S C7S C8S C9S 0.2(4) . . . . ?
C12S C11S C10S C9S 1.3(4) . . . . ?
C12S C11S C10S C4S -177.4(3) . . . . ?
C2 O1 C1 S1 0.2(4) . . . . ?
C2 O1 C1 S2 -179.0(2) . . . . ?
C9S C10S C4S C5S 56.9(4) . . . . ?
C9S C10S C4S C3S -124.8(3) . . . . ?
C2S C1S C6S F4S -179.8(3) . . . . ?
C2S C1S C6S C5S 0.9(4) . . . . ?
C1S C2S C3S F2S 178.8(3) . . . . ?
C1S C2S C3S C4S -0.9(4) . . . . ?
C8S C7S C12S F8S 178.9(2) . . . . ?
C8S C7S C12S C11S -0.6(4) . . . . ?
C8S C9S C10S C11S -1.6(4) . . . . ?
C8S C9S C10S C4S 177.0(3) . . . . ?
C5S C4S C3S F2S -178.0(2) . . . . ?
C5S C4S C3S C2S 1.7(4) . . . . ?
C11S C10S C4S C5S -124.5(3) . . . . ?
C11S C10S C4S C3S 53.7(4) . . . . ?
C1 O1 C2 C3 177.0(3) . . . . ?
C10S C9S C8S F5S -178.3(2) . . . . ?
C10S C9S C8S C7S 1.0(4) . . . . ?
C10S C4S C3S F2S 3.7(4) . . . . ?
C10S C4S C3S C2S -176.7(3) . . . . ?
C4S C5S C6S F4S -179.3(3) . . . . ?
C4S C5S C6S C1S -0.1(5) . . . . ?
C6S C5S C4S C10S 177.1(3) . . . . ?
C6S C5S C4S C3S -1.2(4) . . . . ?
C3S C2S C1S I1S 178.2(2) . . . . ?
C3S C2S C1S C6S -0.4(4) . . . . ?

_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 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.846
