# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_s012
_database_code_depnum_ccdc_archive 'CCDC 1994515'
loop_
_audit_author_name
_audit_author_address
'Michael Bodensteiner'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 F6 N2 O4 Pt2 S2'
_chemical_formula_sum            'C40 H44 F6 N2 O4 Pt2 S2'
_chemical_formula_weight         1185.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H44 F6 N2 O4 Pt2 S2'
_chemical_oxdiff_usercomment     Shafikov_Dick_S3-005_di
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      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                   9.95761(15)
_cell_length_b                   9.68695(10)
_cell_length_c                   21.3470(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.5301(14)
_cell_angle_gamma                90
_cell_volume                     2010.06(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13029
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.5230
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.419
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -9 0.0580
-6 0 9 0.0197
2 5 7 0.1159
6 0 -1 0.0400
-6 0 1 0.0259
0 6 -1 0.1360
2 5 -9 0.1364
-5 0 -6 0.0313
-3 -5 8 0.1147
0 0 -13 0.0395
-5 -3 2 0.0803
3 -6 -3 0.1446
5 0 6 0.0313
0 0 14 0.0148
0 -1 -13 0.0429

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.054
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
6.0000 -0.0000 -9.0000 0.1499 0.6910 -0.7566
-6.0000 0.0000 9.0000 -0.1499 -0.6910 0.7566
2.0000 5.0000 6.9995 -0.1628 -0.7261 -0.7196
6.0000 0.0000 -1.0001 -0.3400 0.3621 -0.7953
-6.0000 -0.0000 1.0001 0.3400 -0.3621 0.7953
-0.0000 6.0000 -1.0005 0.5407 -0.6133 -0.4979
2.0000 5.0000 -9.0004 0.8169 -0.0684 -0.6422
-5.0000 -0.0000 -5.9999 0.7017 -0.0209 0.6958
-3.0000 -5.0000 8.0004 -0.6888 0.0560 0.7804
0.0000 -0.0000 -12.9999 0.7960 0.5344 0.0629
-5.0000 -3.0000 2.0003 -0.0278 -0.0225 0.9085
3.0000 -6.0000 -2.9995 -0.4964 0.9383 0.1172
5.0000 0.0000 5.9999 -0.7017 0.0209 -0.6958
-0.0000 0.0000 13.9999 -0.8572 -0.5756 -0.0677
0.0000 -1.0000 -12.9998 0.7161 0.6435 0.1467

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.566
_diffrn_reflns_theta_min         4.243
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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    -70.00  32.00   1.00    1.50    --  -41.48  57.00  30.00  102
  2  ω    -20.00  82.00   1.00    1.50    --   41.48 -99.00 150.00  102
  3  ω     13.00 115.00   1.00    1.50    --   41.48  57.00 -90.00  102
  4  ω     30.00  69.00   1.00    7.00    --  106.46 -30.00-180.00   39
  5  ω     33.00 121.00   1.00    7.00    --  106.46-125.00  60.00   88
  6  ω     30.00  69.00   1.00    7.00    --  106.46 -30.00   0.00   39
  7  ω     30.00 139.00   1.00    7.00    --  106.46 -77.00  30.00  109
  8  ω     30.00  69.00   1.00    7.00    --  106.46 -30.00  30.00   39
  9  ω     24.00 109.00   1.00    7.00    --  106.46 -94.00-120.00   85
 10  ω     33.00  77.00   1.00    7.00    --  106.46 -45.00 150.00   44
 11  ω     18.00 158.00   1.00    7.00    --  106.46   0.00  30.00  140
 12  ω     33.00  77.00   1.00    7.00    --  106.46 -45.00  60.00   44
 13  ω     33.00 121.00   1.00    7.00    --  106.46-125.00-150.00   88
 14  ω     34.00 136.00   1.00    7.00    --  106.46 -61.00-120.00  102
 15  ω   -114.00 -13.00   1.00    1.50    --  -41.48 -57.00  90.00  101
 16  ω   -116.00 -17.00   1.00    1.50    --  -41.48 -37.00 150.00   99
 17  ω    -70.00  32.00   1.00    1.50    --  -41.48  57.00 -60.00  102
 18  ω      9.00 118.00   1.00    1.50    --   41.48  77.00   0.00  109
 19  ω     78.00 158.00   1.00    7.00    --  106.46  30.00-150.00   80
 20  ω     81.00 158.00   1.00    7.00    --  106.46  45.00  60.00   77
 21  ω     78.00 158.00   1.00    7.00    --  106.46  30.00 120.00   80
 22  ω     77.00 132.00   1.00    7.00    --  106.46  61.00-120.00   55
 23  ω     81.00 158.00   1.00    7.00    --  106.46  45.00 150.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668684000
_diffrn_orient_matrix_UB_12      0.0799012000
_diffrn_orient_matrix_UB_13      -0.0612292000
_diffrn_orient_matrix_UB_21      0.0535035000
_diffrn_orient_matrix_UB_22      -0.1090793000
_diffrn_orient_matrix_UB_23      -0.0411109000
_diffrn_orient_matrix_UB_31      -0.1333555000
_diffrn_orient_matrix_UB_32      -0.0837977000
_diffrn_orient_matrix_UB_33      -0.0048381000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3949
_reflns_number_total             3989
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_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         1.223
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.094
_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)+(0.0259P)²+4.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F6B \\sim F4B \\sim F5B \\sim F5A \\sim F5 \\sim F6A \\sim F6 \\sim F4A \\sim
F4: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 1*[Sof(F4)+Sof(F6)+Sof(F5)]+1*[Sof(F6A)+Sof(F5A)+Sof(F4A)]+1*[Sof(F6B)+
 Sof(F5B)+Sof(F4B)]=1 with esd of 0.001
 Sof(F4)=Sof(F6)=Sof(F5)=FVAR(1)
 Sof(F6A)=Sof(F5A)=Sof(F4A)=FVAR(2)
 Sof(F6B)=Sof(F5B)=Sof(F4B)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C27(H27), C25(H25), C24(H24)
4.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C)
;
_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
Pt2 Pt 0.45653(2) 0.68204(2) 0.59042(2) 0.01604(5) Uani 1 1 d . . . . .
S2 S 0.34949(8) 1.07922(7) 0.54509(3) 0.02119(15) Uani 1 1 d . . . . .
O3 O 0.2917(2) 0.7800(2) 0.60784(10) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.4337(2) 0.5198(2) 0.64909(10) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.6148(3) 0.5901(3) 0.56327(12) 0.0188(5) Uani 1 1 d . . . . .
F4 F 0.8451(7) 0.2695(7) 0.6565(4) 0.0352(7) Uani 0.481(6) 1 d . U P A 1
F6 F 0.9705(6) 0.2650(6) 0.5870(3) 0.0351(7) Uani 0.481(6) 1 d . U P A 1
C31 C 0.2261(3) 0.6021(3) 0.67274(14) 0.0213(6) Uani 1 1 d . . . . .
H31 H 0.156029 0.576511 0.692952 0.026 Uiso 1 1 calc R . . . .
C27 C 0.6689(3) 0.4690(3) 0.58610(14) 0.0212(6) Uani 1 1 d . . . . .
H27 H 0.634145 0.424833 0.617897 0.025 Uiso 1 1 calc R . . . .
C21 C 0.5026(3) 0.8288(3) 0.53556(14) 0.0191(6) Uani 1 1 d . . . . .
C30 C 0.2072(3) 0.7268(3) 0.63875(14) 0.0201(6) Uani 1 1 d . . . . .
C23 C 0.6654(3) 0.6585(3) 0.51669(14) 0.0197(6) Uani 1 1 d . . . . .
C22 C 0.6033(3) 0.7914(3) 0.50287(14) 0.0204(6) Uani 1 1 d . . . . .
F5 F 0.7705(6) 0.1646(5) 0.5691(3) 0.0359(7) Uani 0.481(6) 1 d . U P A 1
C32 C 0.3379(3) 0.5115(3) 0.67993(14) 0.0192(6) Uani 1 1 d . . . . .
C37 C 0.0814(4) 0.8175(3) 0.63847(16) 0.0241(7) Uani 1 1 d . . . . .
C29 C 0.8352(4) 0.2749(4) 0.59374(17) 0.0289(7) Uani 1 1 d . . . . .
C33 C 0.3506(3) 0.3928(3) 0.72809(15) 0.0235(6) Uani 1 1 d . . . . .
C20 C 0.4651(3) 0.9676(3) 0.52111(14) 0.0191(6) Uani 1 1 d . . . . .
C25 C 0.8223(3) 0.4707(3) 0.51435(16) 0.0247(6) Uani 1 1 d . . . . .
H25 H 0.889931 0.428301 0.497129 0.030 Uiso 1 1 calc R . . . .
C26 C 0.7742(3) 0.4078(3) 0.56398(15) 0.0238(6) Uani 1 1 d . . . . .
C24 C 0.7683(3) 0.5969(3) 0.49096(15) 0.0231(6) Uani 1 1 d . . . . .
H24 H 0.800346 0.640529 0.458243 0.028 Uiso 1 1 calc R . . . .
C38 C 0.0237(3) 0.8688(4) 0.56977(16) 0.0289(7) Uani 1 1 d . . . . .
H38A H 0.094146 0.917997 0.554612 0.043 Uiso 1 1 calc GR . . . .
H38B H -0.052836 0.929141 0.569538 0.043 Uiso 1 1 calc GR . . . .
H38C H -0.006062 0.791290 0.542235 0.043 Uiso 1 1 calc GR . . . .
C40 C -0.0336(4) 0.7406(4) 0.66164(19) 0.0334(8) Uani 1 1 d . . . . .
H40A H -0.054217 0.656132 0.637982 0.050 Uiso 1 1 calc GR . . . .
H40B H -0.114486 0.797411 0.654899 0.050 Uiso 1 1 calc GR . . . .
H40C H -0.004086 0.720141 0.706524 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.2253(4) 0.2981(4) 0.70932(19) 0.0362(8) Uani 1 1 d . . . . .
H34A H 0.143608 0.348390 0.711874 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.235509 0.220731 0.738087 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.218200 0.265657 0.666225 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.4791(4) 0.3086(4) 0.7284(2) 0.0419(10) Uani 1 1 d . . . . .
H36A H 0.475526 0.272365 0.686178 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.484455 0.233797 0.758287 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.558773 0.366430 0.740800 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.3547(4) 0.4526(4) 0.79483(16) 0.0363(8) Uani 1 1 d . . . . .
H35A H 0.433280 0.511997 0.806933 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.361189 0.378751 0.825317 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.272350 0.504625 0.794102 0.054 Uiso 1 1 calc GR . . . .
C39 C 0.1296(4) 0.9416(4) 0.68202(19) 0.0370(8) Uani 1 1 d . . . . .
H39A H 0.165419 0.910067 0.725035 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.053368 1.002513 0.681603 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.200289 0.990015 0.666719 0.056 Uiso 1 1 calc GR . . . .
F6A F 0.9398(8) 0.2278(7) 0.5736(4) 0.0352(7) Uani 0.400(6) 1 d . U P A 2
F5A F 0.7379(8) 0.1739(6) 0.5924(4) 0.0358(7) Uani 0.400(6) 1 d . U P A 2
F4A F 0.8801(9) 0.2937(8) 0.6595(5) 0.0351(7) Uani 0.400(6) 1 d . U P A 2
F6B F 0.837(2) 0.1831(17) 0.5473(10) 0.0354(7) Uani 0.118(3) 1 d . U P A 3
F5B F 0.771(2) 0.2222(19) 0.6329(9) 0.0356(7) Uani 0.118(3) 1 d . U P A 3
F4B F 0.941(2) 0.2907(18) 0.6296(9) 0.0354(7) Uani 0.118(3) 1 d . U P A 3


_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
Pt2 O3 1.999(2) . ?
Pt2 O4 2.052(2) . ?
Pt2 N2 2.003(3) . ?
Pt2 C21 1.958(3) . ?
S2 C22 1.746(3) 3_676 ?
S2 C20 1.736(3) . ?
O3 C30 1.285(4) . ?
O4 C32 1.274(4) . ?
N2 C27 1.338(4) . ?
N2 C23 1.378(4) . ?
F4 C29 1.322(9) . ?
F6 C29 1.389(7) . ?
C31 C30 1.400(4) . ?
C31 C32 1.400(4) . ?
C27 C26 1.374(5) . ?
C21 C22 1.388(4) . ?
C21 C20 1.412(4) . ?
C30 C37 1.529(4) . ?
C23 C22 1.431(4) . ?
C23 C24 1.396(4) . ?
F5 C29 1.298(6) . ?
C32 C33 1.529(4) . ?
C37 C38 1.537(5) . ?
C37 C40 1.535(5) . ?
C37 C39 1.532(5) . ?
C29 C26 1.504(5) . ?
C29 F6A 1.294(9) . ?
C29 F5A 1.372(8) . ?
C29 F4A 1.390(10) . ?
C29 F6B 1.335(19) . ?
C29 F5B 1.26(2) . ?
C29 F4B 1.172(19) . ?
C33 C34 1.530(5) . ?
C33 C36 1.517(5) . ?
C33 C35 1.530(5) . ?
C20 C20 1.401(6) 3_676 ?
C25 C26 1.394(5) . ?
C25 C24 1.385(5) . ?

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
O3 Pt2 O4 92.62(8) . . ?
O3 Pt2 N2 173.93(9) . . ?
N2 Pt2 O4 91.98(9) . . ?
C21 Pt2 O3 94.30(11) . . ?
C21 Pt2 O4 172.68(11) . . ?
C21 Pt2 N2 81.29(12) . . ?
C20 S2 C22 89.66(14) . 3_676 ?
C30 O3 Pt2 124.1(2) . . ?
C32 O4 Pt2 123.95(19) . . ?
C27 N2 Pt2 124.3(2) . . ?
C27 N2 C23 120.2(3) . . ?
C23 N2 Pt2 115.4(2) . . ?
C32 C31 C30 127.7(3) . . ?
N2 C27 C26 122.0(3) . . ?
C22 C21 Pt2 113.6(2) . . ?
C22 C21 C20 108.9(3) . . ?
C20 C21 Pt2 137.5(2) . . ?
O3 C30 C31 125.6(3) . . ?
O3 C30 C37 113.3(3) . . ?
C31 C30 C37 121.0(3) . . ?
N2 C23 C22 111.8(3) . . ?
N2 C23 C24 119.5(3) . . ?
C24 C23 C22 128.7(3) . . ?
C21 C22 S2 115.1(2) . 3_676 ?
C21 C22 C23 117.3(3) . . ?
C23 C22 S2 127.4(2) . 3_676 ?
O4 C32 C31 124.8(3) . . ?
O4 C32 C33 115.7(3) . . ?
C31 C32 C33 119.5(3) . . ?
C30 C37 C38 109.0(3) . . ?
C30 C37 C40 112.8(3) . . ?
C30 C37 C39 107.4(3) . . ?
C40 C37 C38 108.3(3) . . ?
C39 C37 C38 109.2(3) . . ?
C39 C37 C40 110.1(3) . . ?
F4 C29 F6 104.0(4) . . ?
F4 C29 C26 113.3(4) . . ?
F6 C29 C26 109.1(4) . . ?
F5 C29 F4 107.4(4) . . ?
F5 C29 F6 107.9(4) . . ?
F5 C29 C26 114.5(3) . . ?
F6A C29 C26 116.2(4) . . ?
F6A C29 F5A 111.0(5) . . ?
F6A C29 F4A 106.0(5) . . ?
F5A C29 C26 112.5(4) . . ?
F5A C29 F4A 100.7(5) . . ?
F4A C29 C26 109.1(4) . . ?
F6B C29 C26 109.0(8) . . ?
F5B C29 C26 114.2(8) . . ?
F5B C29 F6B 108.1(13) . . ?
F4B C29 C26 112.8(9) . . ?
F4B C29 F6B 114.7(13) . . ?
F4B C29 F5B 97.8(13) . . ?
C32 C33 C34 109.3(3) . . ?
C32 C33 C35 108.8(3) . . ?
C36 C33 C32 110.7(3) . . ?
C36 C33 C34 108.5(3) . . ?
C36 C33 C35 110.3(3) . . ?
C35 C33 C34 109.1(3) . . ?
C21 C20 S2 133.6(2) . . ?
C20 C20 S2 111.3(3) 3_676 . ?
C20 C20 C21 115.1(3) 3_676 . ?
C24 C25 C26 119.3(3) . . ?
C27 C26 C29 119.5(3) . . ?
C27 C26 C25 119.1(3) . . ?
C25 C26 C29 121.4(3) . . ?
C25 C24 C23 119.7(3) . . ?

_olex2_date_sample_data_collection 2019-01-14
_olex2_date_sample_submission    2019-01-09
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_original_sample_id S3-005_di
_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 2.760
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_s074
_database_code_depnum_ccdc_archive 'CCDC 1994516'
loop_
_audit_author_name
_audit_author_address
'Michael Bodensteiner'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-04-02 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N O2 Pt S, C H Cl3'
_chemical_formula_sum            'C21 H26 Cl3 N O2 Pt S'
_chemical_formula_weight         657.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H50 N2 O4 Pt2S2'
_chemical_oxdiff_usercomment     Shafikov_Czerwieniec_S3-003
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0918(3)
_cell_length_b                   9.1101(3)
_cell_length_c                   15.9150(4)
_cell_angle_alpha                97.338(2)
_cell_angle_beta                 99.050(2)
_cell_angle_gamma                110.350(3)
_cell_volume                     1196.61(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.7450
_cell_measurement_theta_min      5.2770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.005
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (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            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 7 0.0236
3 -4 -7 0.0236
-5 4 4 0.0279
-4 -2 -1 0.1123
-3 -2 6 0.0829
-1 1 -10 0.0244
1 0 10 0.0220
0 4 -8 0.0622
0 -4 6 0.0718
5 -5 2 0.0306
5 -1 6 0.0462
3 1 -9 0.0661
-3 5 -5 0.0370
3 4 -1 0.0962

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.047
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
-3.4996 3.5016 7.0046 -0.0791 -0.7947 0.5957
3.4996 -3.5016 -7.0046 0.0791 0.7947 -0.5957
-4.5007 4.4987 4.0032 -0.4323 -0.7525 0.5040
-3.9985 -2.0022 -0.9946 -0.2573 -0.4792 -0.8056
-3.4966 -2.4971 6.0090 0.2830 -0.7964 -0.4718
-0.5031 1.4925 -10.0060 -0.8101 0.4880 -0.3217
0.5026 -0.4929 10.0052 0.7387 -0.4787 0.4909
-0.0041 3.9933 -8.0075 -0.8145 0.4678 0.2578
-0.4961 -4.4948 6.0074 0.6762 -0.4290 -0.4990
5.0023 -4.9942 1.9998 0.9065 0.4892 -0.2226
4.5015 -1.4930 5.9996 0.8795 0.2419 0.5271
3.4964 1.4954 -9.0097 -0.4100 0.9487 0.1455
-3.0034 4.9933 -5.0035 -0.9379 -0.0704 0.2730
2.9971 3.9997 -1.0070 -0.1012 0.4767 0.9355

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13650
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.094
_diffrn_reflns_theta_min         5.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  70.00   1.00    1.50    --   42.29 -57.00 -30.00  100
  2  ω     14.00 114.00   1.00    1.50    --   42.29  57.00 120.00  100
  3  ω    -20.00  83.00   1.00    1.50    --   42.29 -99.00-120.00  103
  4  ω     78.00 158.00   1.00    6.00    --  106.40  30.00 -90.00   80
  5  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00-120.00   39
  6  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00  90.00   39
  7  ω     54.00 158.00   1.00    6.00    --  106.40  15.00  30.00  104
  8  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00   0.00   39
  9  ω     33.00 121.00   1.00    6.00    --  106.40-125.00 -90.00   88
 10  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00  60.00   39
 11  ω     30.00 139.00   1.00    6.00    --  106.40 -77.00 -90.00  109
 12  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00 120.00   39
 13  ω     33.00 121.00   1.00    6.00    --  106.40-125.00  90.00   88
 14  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00 150.00   39
 15  ω     29.00 139.00   1.00    6.00    --  106.40 -79.00  78.00  110
 16  ω     14.00 114.00   1.00    1.50    --   42.29  57.00  30.00  100
 17  ω     14.00 114.00   1.00    1.50    --   42.29  57.00-150.00  100
 18  ω     14.00 114.00   1.00    1.50    --   42.29  57.00 -60.00  100
 19  ω     77.00 158.00   1.00    6.00    --  106.40  61.00 120.00   81
 20  ω     78.00 158.00   1.00    6.00    --  106.40  30.00-180.00   80
 21  ω     81.00 158.00   1.00    6.00    --  106.40  45.00-150.00   77
 22  ω     30.00  69.00   1.00    6.00    --  106.40 -30.00 -60.00   39
 23  ω     74.00 158.00   1.00    6.00    --  106.40  77.00 -90.00   84
 24  ω     77.00 102.00   1.00    6.00    --  106.40  61.00  30.00   25
 25  ω     77.00 158.00   1.00    6.00    --  106.40  61.00  60.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0835978000
_diffrn_orient_matrix_UB_12      -0.0713040000
_diffrn_orient_matrix_UB_13      0.0661186000
_diffrn_orient_matrix_UB_21      0.1285855000
_diffrn_orient_matrix_UB_22      0.0092827000
_diffrn_orient_matrix_UB_23      -0.0538508000
_diffrn_orient_matrix_UB_31      0.1036917000
_diffrn_orient_matrix_UB_32      0.1693331000
_diffrn_orient_matrix_UB_33      0.0521950000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4561
_reflns_number_total             4692
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_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         0.739
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      1.118
_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)+(0.0235P)²+1.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C21 \\sim Cl3A-C21 \\sim Cl1-C21 \\sim Cl2-C21 \\sim Cl2A-C21 \\sim
Cl1A-C21
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl2-Cl3 \\sim Cl3-Cl1
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl2A-Cl3A \\sim Cl3A-Cl1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl3A \\sim Cl1 \\sim Cl1A \\sim Cl2 \\sim Cl2A: within 2A with sigma
of 0.0001 and sigma for terminal atoms of 0.001
4. Others
 Sof(H21A)=Sof(Cl3A)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(1)
 Sof(H21)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21A), C21(H21)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C17(H17), C16(H16)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C),
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
;
_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 0.74093(2) 0.18992(2) 0.34629(2) 0.01582(4) Uani 1 1 d . . . . .
S1 S 0.46954(8) -0.21343(7) 0.41967(4) 0.02246(13) Uani 1 1 d . . . . .
O1 O 0.6723(2) -0.0344(2) 0.28187(11) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.8608(2) 0.2810(2) 0.25433(11) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.7973(3) 0.4087(3) 0.41638(13) 0.0192(4) Uani 1 1 d . . . . .
C13 C 0.6234(3) 0.1294(3) 0.43819(16) 0.0201(5) Uani 1 1 d . . . . .
C15 C 0.7267(3) 0.4151(3) 0.48601(17) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.6314(4) 0.2592(3) 0.49715(16) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.8951(3) 0.5450(3) 0.39876(16) 0.0206(5) Uani 1 1 d . . . . .
H19 H 0.943606 0.538420 0.351904 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7041(3) -0.0738(3) 0.20754(15) 0.0157(5) Uani 1 1 d . . . . .
C12 C 0.5295(3) -0.0110(3) 0.46261(16) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.7885(3) 0.0311(3) 0.16056(16) 0.0186(5) Uani 1 1 d . . . . .
H4 H 0.800744 -0.014783 0.107761 0.022 Uiso 1 1 calc R . . . .
C18 C 0.9269(3) 0.6942(3) 0.44681(18) 0.0241(5) Uani 1 1 d . . . . .
C3 C 0.8582(3) 0.1990(3) 0.18313(16) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.6333(3) -0.2545(3) 0.17370(16) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.8540(4) 0.7006(4) 0.51750(19) 0.0312(6) Uani 1 1 d . . . . .
H17 H 0.872809 0.798736 0.551742 0.037 Uiso 1 1 calc R . . . .
C2 C 0.9275(3) 0.2954(3) 0.11697(16) 0.0207(5) Uani 1 1 d . . . . .
C16 C 0.7538(4) 0.5613(4) 0.53668(19) 0.0312(6) Uani 1 1 d . . . . .
H16 H 0.704785 0.565762 0.583502 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7038(3) -0.3335(3) 0.24033(18) 0.0236(5) Uani 1 1 d . . . . .
H7A H 0.818104 -0.297071 0.246084 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.657231 -0.447391 0.221146 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.680020 -0.305533 0.295444 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.4507(3) -0.3138(3) 0.16508(19) 0.0255(6) Uani 1 1 d . . . . .
H9A H 0.427378 -0.287111 0.220488 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.404610 -0.427562 0.145334 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.405794 -0.263894 0.124016 0.038 Uiso 1 1 calc GR . . . .
C20 C 1.0336(4) 0.8431(3) 0.42285(18) 0.0279(6) Uani 1 1 d . . . . .
H20A H 1.094163 0.815559 0.383570 0.042 Uiso 1 1 calc GR . . . .
H20B H 1.105938 0.914336 0.474274 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.968773 0.894614 0.395390 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.6688(4) -0.3031(3) 0.08558(18) 0.0273(6) Uani 1 1 d . . . . .
H8A H 0.620999 -0.257924 0.042930 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.624587 -0.417394 0.068528 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.782865 -0.264472 0.090086 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.3348(4) 0.0621(4) 0.2286(2) 0.0364(7) Uani 1 1 d D . . . .
H21A H 0.408832 0.028399 0.265715 0.044 Uiso 0.148(5) 1 calc R . P A 2
H21 H 0.413851 0.036003 0.266810 0.044 Uiso 0.852(5) 1 calc R . P A 1
C11 C 1.0342(4) 0.4677(4) 0.1621(2) 0.0357(7) Uani 1 1 d . . . . .
H11A H 0.972263 0.515584 0.191109 0.054 Uiso 1 1 calc GR . . . .
H11B H 1.074352 0.527763 0.119705 0.054 Uiso 1 1 calc GR . . . .
H11C H 1.122737 0.467453 0.203806 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.7837(4) 0.2993(4) 0.0535(2) 0.0377(7) Uani 1 1 d . . . . .
H10A H 0.716569 0.192619 0.023630 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.821723 0.363262 0.012168 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.722804 0.344524 0.085103 0.057 Uiso 1 1 calc GR . . . .
C1 C 1.0225(5) 0.2217(5) 0.0664(3) 0.0446(9) Uani 1 1 d . . . . .
H1A H 1.106591 0.209714 0.106320 0.067 Uiso 1 1 calc GR . . . .
H1B H 1.068754 0.289992 0.028545 0.067 Uiso 1 1 calc GR . . . .
H1C H 0.952042 0.118912 0.032698 0.067 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.4153(5) 0.1240(4) 0.14143(18) 0.0441(4) Uani 0.852(5) 1 d D U P A 1
Cl2 Cl 0.15651(14) -0.1147(2) 0.19088(11) 0.0425(3) Uani 0.852(5) 1 d D U P A 1
Cl3 Cl 0.2888(3) 0.2054(3) 0.28876(12) 0.0799(6) Uani 0.852(5) 1 d D U P A 1
Cl3A Cl 0.3529(18) 0.2661(14) 0.2749(7) 0.0781(9) Uani 0.148(5) 1 d D U P A 2
Cl1A Cl 0.399(3) 0.099(2) 0.1314(12) 0.0435(8) Uani 0.148(5) 1 d D U P A 2
Cl2A Cl 0.1566(9) -0.0624(12) 0.2121(7) 0.0436(8) Uani 0.148(5) 1 d D U P A 2


_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 O1 1.9983(17) . ?
Pt1 O2 2.0495(17) . ?
Pt1 N1 2.005(2) . ?
Pt1 C13 1.968(3) . ?
S1 C14 1.740(3) 2_656 ?
S1 C12 1.740(3) . ?
O1 C5 1.297(3) . ?
O2 C3 1.267(3) . ?
N1 C15 1.371(3) . ?
N1 C19 1.346(4) . ?
C13 C14 1.385(4) . ?
C13 C12 1.410(4) . ?
C15 C14 1.434(4) . ?
C15 C16 1.385(4) . ?
C19 C18 1.381(4) . ?
C5 C4 1.383(4) . ?
C5 C6 1.530(4) . ?
C12 C12 1.399(5) 2_656 ?
C4 C3 1.409(4) . ?
C18 C17 1.398(4) . ?
C18 C20 1.503(4) . ?
C3 C2 1.529(3) . ?
C6 C7 1.535(3) . ?
C6 C9 1.534(4) . ?
C6 C8 1.533(3) . ?
C17 C16 1.385(4) . ?
C2 C11 1.534(4) . ?
C2 C10 1.535(4) . ?
C2 C1 1.526(4) . ?
C21 Cl1 1.735(4) . ?
C21 Cl2 1.792(4) . ?
C21 Cl3 1.727(3) . ?
C21 Cl3A 1.851(9) . ?
C21 Cl1A 1.768(13) . ?
C21 Cl2A 1.579(8) . ?

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 O2 92.26(7) . . ?
O1 Pt1 N1 175.62(8) . . ?
N1 Pt1 O2 91.99(8) . . ?
C13 Pt1 O1 94.44(9) . . ?
C13 Pt1 O2 172.59(9) . . ?
C13 Pt1 N1 81.26(10) . . ?
C14 S1 C12 89.73(12) 2_656 . ?
C5 O1 Pt1 124.49(16) . . ?
C3 O2 Pt1 124.54(17) . . ?
C15 N1 Pt1 115.71(18) . . ?
C19 N1 Pt1 124.86(18) . . ?
C19 N1 C15 119.4(2) . . ?
C14 C13 Pt1 113.40(19) . . ?
C14 C13 C12 108.2(2) . . ?
C12 C13 Pt1 138.4(2) . . ?
N1 C15 C14 112.0(2) . . ?
N1 C15 C16 120.0(2) . . ?
C16 C15 C14 127.9(2) . . ?
C13 C14 S1 115.6(2) . 2_656 ?
C13 C14 C15 117.4(2) . . ?
C15 C14 S1 126.9(2) . 2_656 ?
N1 C19 C18 123.3(2) . . ?
O1 C5 C4 125.8(2) . . ?
O1 C5 C6 112.4(2) . . ?
C4 C5 C6 121.7(2) . . ?
C13 C12 S1 133.5(2) . . ?
C12 C12 S1 110.5(3) 2_656 . ?
C12 C12 C13 115.9(3) 2_656 . ?
C5 C4 C3 127.8(2) . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C20 121.1(2) . . ?
C17 C18 C20 121.7(3) . . ?
O2 C3 C4 124.7(2) . . ?
O2 C3 C2 115.3(2) . . ?
C4 C3 C2 119.8(2) . . ?
C5 C6 C7 108.4(2) . . ?
C5 C6 C9 108.4(2) . . ?
C5 C6 C8 113.2(2) . . ?
C9 C6 C7 108.9(2) . . ?
C8 C6 C7 108.9(2) . . ?
C8 C6 C9 108.9(2) . . ?
C16 C17 C18 120.2(3) . . ?
C3 C2 C11 110.3(2) . . ?
C3 C2 C10 106.4(2) . . ?
C11 C2 C10 108.2(3) . . ?
C1 C2 C3 112.9(2) . . ?
C1 C2 C11 109.7(3) . . ?
C1 C2 C10 109.2(3) . . ?
C17 C16 C15 119.9(3) . . ?
Cl1 C21 Cl2 109.95(19) . . ?
Cl3 C21 Cl1 113.3(3) . . ?
Cl3 C21 Cl2 108.74(18) . . ?
Cl1A C21 Cl3A 99.0(8) . . ?
Cl2A C21 Cl3A 111.9(5) . . ?
Cl2A C21 Cl1A 112.9(8) . . ?

_olex2_date_sample_data_collection 2019-05-08
_olex2_date_sample_submission    2019-05-02
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_original_sample_id S3-003
_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 2.331
_oxdiff_exptl_absorpt_empirical_full_min 0.671
