# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bm15-3
_database_code_depnum_ccdc_archive 'CCDC 2015489'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM15-3
_chemical_formula_moiety         'C29 H44 Cl2 N2 Pt S'
_chemical_formula_sum            'C29 H44 Cl2 N2 Pt S'
_chemical_formula_weight         718.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H44 N2 Pt Cl2 S'
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'
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                   17.9235(2)
_cell_length_b                   30.6798(4)
_cell_length_c                   16.1692(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3260(10)
_cell_angle_gamma                90
_cell_volume                     8891.13(19)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    19141
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6860
_cell_measurement_theta_min      4.9170
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    11.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -10 0.0214
7 15 0 0.0689
2 -8 9 0.0214
-7 -15 0 0.0246
-8 13 -2 0.0082
-2 1 10 0.0177
6 -11 7 0.0345
7 -10 -6 0.0418

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Hexane diffusion in acetone'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.053
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
-3.5749 5.4455 -9.5531 -0.0096 -0.0669 0.9977
7.4569 15.2493 0.4459 0.1297 0.9908 0.0384
2.4079 -7.7389 9.4152 -0.0103 -0.0852 -0.9963
-7.3918 -15.3584 -0.2646 -0.1296 -0.9899 -0.0574
-8.4806 13.0038 -2.1261 0.7988 -0.1040 0.5925
-1.9544 0.7697 10.3502 0.5421 -0.0720 -0.8372
6.3708 -10.8085 6.6580 -0.4329 0.0557 -0.8997
7.4647 -9.7838 -6.2195 -0.9704 0.1273 0.2053

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83614
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.884
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -1.00   1.00    4.00    --  -41.68 -19.00-150.00  121
  2  ω      6.00  83.00   1.00    4.00    --   41.68 -99.00 -90.00   77
  3  ω     34.00 135.00   1.00   12.50    --  106.01 -61.00 -90.00  101
  4  ω     33.00 112.00   1.00   12.50    --  106.01-125.00-180.00   79
  5  ω     53.00 178.00   1.00   12.50    --  106.01  15.00 120.00  125
  6  ω     23.00 107.00   1.00   12.50    --  106.01 -94.00  90.00   84
  7  ω   -116.00 -17.00   1.00    4.00    --  -41.68 -38.00 120.00   99
  8  ω     14.00 115.00   1.00    4.00    --   41.68  57.00  30.00  101
  9  ω     77.00 178.00   1.00   12.50    --  106.01  61.00 -30.00  101
 10  ω     33.00 112.00   1.00   12.50    --  106.01-125.00 -60.00   79
 11  ω     77.00 178.00   1.00   12.50    --  106.01  61.00 150.00  101
 12  ω     53.00 178.00   1.00   12.50    --  106.01  15.00 -90.00  125
 13  ω   -115.00 -14.00   1.00    4.00    --  -41.68 -57.00  60.00  101
 14  ω     27.00  98.00   1.00    4.00    --   41.68-125.00 120.00   71
 15  ω     77.00 178.00   1.00   12.50    --  106.01  61.00   0.00  101
 16  ω     77.00 136.00   1.00   12.50    --  106.01  61.00 -60.00   59
;
_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      -0.0531110000
_diffrn_orient_matrix_UB_12      0.0333135000
_diffrn_orient_matrix_UB_13      0.0398740000
_diffrn_orient_matrix_UB_21      0.0635155000
_diffrn_orient_matrix_UB_22      0.0338409000
_diffrn_orient_matrix_UB_23      0.0025232000
_diffrn_orient_matrix_UB_31      -0.0231144000
_diffrn_orient_matrix_UB_32      0.0163514000
_diffrn_orient_matrix_UB_33      -0.0864681000
_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                14480
_reflns_number_total             17663
_reflns_odcompleteness_completeness 99.80
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         3.925
_refine_diff_density_min         -2.469
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.096
_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)+(0.0441P)²+155.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1629
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C39(H39), C42(H42), C51(H51),
 C54(H54), C68(H68), C71(H71), C80(H80), C83(H83)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C31(H31A,H31B), C32(H32A,H32B), C60(H60A,H60B),
 C61(H61A,H61B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C35(H35), C36(H36),
 C37(H37), C47(H47), C48(H48), C49(H49), C64(H64), C65(H65), C66(H66), C76(H76),
  C77(H77), C78(H78)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_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 0.25003(2) 0.48505(2) 0.50121(2) 0.02168(10) Uani 1 1 d . . . . .
Pt2 Pt 0.22750(2) 0.67498(2) 1.00357(2) 0.02045(10) Uani 1 1 d . . . . .
Pt3 Pt 0.72361(2) 0.65223(2) 0.99738(2) 0.02174(10) Uani 1 1 d . . . . .
Cl1 Cl 0.21459(17) 0.54074(8) 0.58822(15) 0.0381(6) Uani 1 1 d . . . . .
Cl2 Cl 0.28411(17) 0.42750(8) 0.41848(15) 0.0360(6) Uani 1 1 d . . . . .
Cl3 Cl 0.19529(17) 0.73524(8) 0.92900(17) 0.0399(6) Uani 1 1 d . . . . .
Cl4 Cl 0.26655(16) 0.61631(9) 1.08414(15) 0.0385(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7028(3) 0.70869(11) 0.91030(18) 0.0690(12) Uani 1 1 d . . . . .
Cl6 Cl 0.7441(3) 0.59254(9) 1.0803(2) 0.0672(12) Uani 1 1 d . . . . .
S1 S 0.23666(16) 0.43820(9) 0.61576(16) 0.0342(6) Uani 1 1 d . . . . .
S2 S 0.24451(16) 0.71496(10) 1.12637(17) 0.0399(6) Uani 1 1 d . . . . .
S3 S 0.71185(16) 0.60537(10) 0.88114(17) 0.0400(6) Uani 1 1 d . . . . .
N1 N 0.1904(5) 0.5372(3) 0.3612(5) 0.0276(17) Uani 1 1 d . . . . .
N2 N 0.3120(5) 0.5335(3) 0.3570(5) 0.0276(18) Uani 1 1 d . . . . .
N3 N 0.2800(5) 0.6331(3) 0.8498(5) 0.0246(17) Uani 1 1 d . . . . .
N4 N 0.1579(4) 0.6318(2) 0.8575(4) 0.0207(15) Uani 1 1 d . . . . .
N5 N 0.6625(4) 0.7024(2) 1.1386(4) 0.0213(15) Uani 1 1 d . . . . .
N6 N 0.7837(5) 0.6976(3) 1.1467(4) 0.0232(16) Uani 1 1 d . . . . .
C1 C 0.2512(6) 0.5231(3) 0.4009(6) 0.0225(19) Uani 1 1 d . . . . .
C2 C 0.2076(8) 0.5560(4) 0.2794(7) 0.046(3) Uani 1 1 d . . . . .
H2A H 0.184364 0.585014 0.272240 0.055 Uiso 1 1 calc R U . . .
H2B H 0.190860 0.536542 0.234052 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2913(7) 0.5591(4) 0.2830(7) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.313942 0.546612 0.232584 0.052 Uiso 1 1 calc R U . . .
H3B H 0.307495 0.589828 0.288749 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3887(6) 0.5325(3) 0.3833(6) 0.0248(19) Uani 1 1 d . . . . .
C5 C 0.4377(6) 0.5021(3) 0.3464(6) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.5108(6) 0.5036(3) 0.3691(7) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.544579 0.483656 0.344535 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5384(6) 0.5336(3) 0.4274(6) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.589631 0.533480 0.442921 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4891(6) 0.5634(3) 0.4620(6) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.507200 0.584055 0.501063 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4143(6) 0.5637(3) 0.4406(6) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.4108(6) 0.4701(3) 0.2795(7) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.355205 0.468253 0.282553 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4424(8) 0.4243(4) 0.2937(7) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.421164 0.404246 0.252782 0.064 Uiso 1 1 calc R U . . .
H11B H 0.429578 0.414428 0.349456 0.064 Uiso 1 1 calc R U . . .
H11C H 0.496830 0.425038 0.287967 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4316(7) 0.4862(4) 0.1927(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.485972 0.488946 0.188834 0.064 Uiso 1 1 calc R U . . .
H12B H 0.408422 0.514625 0.182666 0.064 Uiso 1 1 calc R U . . .
H12C H 0.413786 0.465249 0.151344 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3627(6) 0.5980(3) 0.4772(7) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.310019 0.588338 0.468090 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3755(8) 0.6037(5) 0.5710(8) 0.054(4) Uani 1 1 d . . . . .
H14A H 0.365727 0.576042 0.599201 0.081 Uiso 1 1 calc R U . . .
H14B H 0.341615 0.626130 0.592033 0.081 Uiso 1 1 calc R U . . .
H14C H 0.427234 0.612594 0.581221 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3735(10) 0.6422(4) 0.4341(10) 0.066(5) Uani 1 1 d . . . . .
H15A H 0.426080 0.650774 0.437555 0.099 Uiso 1 1 calc R U . . .
H15B H 0.342691 0.664293 0.461392 0.099 Uiso 1 1 calc R U . . .
H15C H 0.358496 0.639775 0.375908 0.099 Uiso 1 1 calc R U . . .
C16 C 0.1136(6) 0.5355(3) 0.3859(6) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.0692(6) 0.4994(3) 0.3614(6) 0.029(2) Uani 1 1 d . . . . .
C18 C -0.0046(6) 0.5001(4) 0.3835(7) 0.035(2) Uani 1 1 d . . . . .
H18 H -0.034551 0.475584 0.369482 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0377(7) 0.5342(4) 0.4248(7) 0.039(3) Uani 1 1 d . . . . .
H19 H -0.089138 0.533126 0.438574 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0060(7) 0.5704(3) 0.4463(7) 0.035(2) Uani 1 1 d . . . . .
H20 H -0.016107 0.594558 0.473679 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0824(7) 0.5712(3) 0.4273(6) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.1012(7) 0.4610(3) 0.3144(7) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.155574 0.466075 0.305155 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0914(7) 0.4181(3) 0.3623(8) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.117727 0.420094 0.415481 0.062 Uiso 1 1 calc R U . . .
H23B H 0.112029 0.393965 0.330016 0.062 Uiso 1 1 calc R U . . .
H23C H 0.038213 0.412922 0.372059 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0613(8) 0.4581(4) 0.2298(7) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.008006 0.452676 0.238190 0.074 Uiso 1 1 calc R U . . .
H24B H 0.082777 0.434124 0.197583 0.074 Uiso 1 1 calc R U . . .
H24C H 0.067864 0.485540 0.199775 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1270(7) 0.6111(3) 0.4519(7) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.181078 0.603072 0.450998 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1089(8) 0.6286(4) 0.5378(9) 0.052(3) Uani 1 1 d . . . . .
H26A H 0.057601 0.639605 0.538302 0.077 Uiso 1 1 calc R U . . .
H26B H 0.143416 0.652343 0.551613 0.077 Uiso 1 1 calc R U . . .
H26C H 0.114194 0.605174 0.578565 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1146(10) 0.6488(4) 0.3896(9) 0.059(4) Uani 1 1 d . . . . .
H27A H 0.123147 0.638251 0.333300 0.089 Uiso 1 1 calc R U . . .
H27B H 0.149439 0.672562 0.402082 0.089 Uiso 1 1 calc R U . . .
H27C H 0.063237 0.659528 0.394207 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2907(8) 0.3895(4) 0.6036(8) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.270782 0.372518 0.557081 0.070 Uiso 1 1 calc R U . . .
H28B H 0.288007 0.372098 0.654302 0.070 Uiso 1 1 calc R U . . .
H28C H 0.342733 0.397237 0.592675 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2831(9) 0.4603(4) 0.7047(7) 0.050(3) Uani 1 1 d . . . . .
H29A H 0.336561 0.462966 0.693406 0.075 Uiso 1 1 calc R U . . .
H29B H 0.275726 0.440817 0.752034 0.075 Uiso 1 1 calc R U . . .
H29C H 0.262429 0.489055 0.717290 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2208(6) 0.6426(3) 0.8976(6) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.2542(6) 0.6202(3) 0.7652(6) 0.030(2) Uani 1 1 d . . . . .
H31A H 0.259866 0.644463 0.725456 0.036 Uiso 1 1 calc R U . . .
H31B H 0.282095 0.594530 0.744808 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1740(6) 0.6094(3) 0.7782(6) 0.032(2) Uani 1 1 d . . . . .
H32A H 0.142421 0.620929 0.732771 0.038 Uiso 1 1 calc R U . . .
H32B H 0.166292 0.577572 0.782887 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0843(5) 0.6309(3) 0.8893(5) 0.0205(17) Uani 1 1 d . . . . .
C34 C 0.0619(5) 0.5974(3) 0.9432(5) 0.0205(18) Uani 1 1 d . . . . .
C35 C -0.0117(6) 0.5964(3) 0.9685(6) 0.029(2) Uani 1 1 d . . . . .
H35 H -0.027420 0.574020 1.004952 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0629(5) 0.6271(3) 0.9422(6) 0.028(2) Uani 1 1 d . . . . .
H36 H -0.113014 0.626033 0.960730 0.033 Uiso 1 1 calc R U . . .
C37 C -0.0402(6) 0.6594(3) 0.8887(6) 0.028(2) Uani 1 1 d . . . . .
H37 H -0.075674 0.680443 0.870752 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0318(6) 0.6623(3) 0.8603(6) 0.028(2) Uani 1 1 d . . . . .
C39 C 0.1156(6) 0.5621(3) 0.9710(7) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.167398 0.572710 0.960379 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1041(7) 0.5200(4) 0.9208(8) 0.043(3) Uani 1 1 d . . . . .
H40A H 0.053683 0.508790 0.930379 0.064 Uiso 1 1 calc R U . . .
H40B H 0.140861 0.498210 0.938305 0.064 Uiso 1 1 calc R U . . .
H40C H 0.110374 0.526294 0.861861 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1093(7) 0.5525(4) 1.0642(8) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.117354 0.579462 1.095496 0.070 Uiso 1 1 calc R U . . .
H41B H 0.146959 0.530931 1.080200 0.070 Uiso 1 1 calc R U . . .
H41C H 0.059428 0.541056 1.076086 0.070 Uiso 1 1 calc R U . . .
C42 C 0.0513(6) 0.6964(3) 0.7974(6) 0.031(2) Uani 1 1 d . . . . .
H42 H 0.106823 0.696993 0.791485 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0171(7) 0.6847(4) 0.7131(8) 0.048(3) Uani 1 1 d . . . . .
H43A H -0.037413 0.685194 0.717005 0.071 Uiso 1 1 calc R U . . .
H43B H 0.033646 0.655547 0.696786 0.071 Uiso 1 1 calc R U . . .
H43C H 0.033291 0.706004 0.671687 0.071 Uiso 1 1 calc R U . . .
C44 C 0.0252(7) 0.7426(3) 0.8218(9) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.039824 0.763383 0.778761 0.072 Uiso 1 1 calc R U . . .
H44B H 0.048477 0.750936 0.874451 0.072 Uiso 1 1 calc R U . . .
H44C H -0.029159 0.742810 0.827570 0.072 Uiso 1 1 calc R U . . .
C45 C 0.3566(6) 0.6356(3) 0.8714(6) 0.026(2) Uani 1 1 d . . . . .
C46 C 0.3987(6) 0.6727(3) 0.8462(6) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.4728(6) 0.6726(3) 0.8649(7) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.501736 0.697222 0.849370 0.038 Uiso 1 1 calc R U . . .
C48 C 0.5083(6) 0.6387(4) 0.9051(7) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.559923 0.640516 0.918272 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4673(6) 0.6016(3) 0.9261(7) 0.036(2) Uani 1 1 d . . . . .
H49 H 0.491728 0.577647 0.951714 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3914(6) 0.5995(3) 0.9101(6) 0.029(2) Uani 1 1 d . . . . .
C51 C 0.3628(6) 0.7100(3) 0.7988(6) 0.030(2) Uani 1 1 d . . . . .
H51 H 0.307608 0.705266 0.796018 0.036 Uiso 1 1 calc R U . . .
C52 C 0.3945(7) 0.7107(4) 0.7105(7) 0.047(3) Uani 1 1 d . . . . .
H52A H 0.448521 0.715440 0.713086 0.070 Uiso 1 1 calc R U . . .
H52B H 0.371048 0.734435 0.679103 0.070 Uiso 1 1 calc R U . . .
H52C H 0.384033 0.682871 0.683232 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3793(8) 0.7545(4) 0.8416(9) 0.051(3) Uani 1 1 d . . . . .
H53A H 0.351524 0.756286 0.893581 0.076 Uiso 1 1 calc R U . . .
H53B H 0.363839 0.778350 0.805020 0.076 Uiso 1 1 calc R U . . .
H53C H 0.432852 0.756887 0.853259 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3477(7) 0.5580(4) 0.9306(7) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.296409 0.567191 0.947150 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3811(8) 0.5331(4) 1.0027(10) 0.056(4) Uani 1 1 d . . . . .
H55A H 0.433451 0.526470 0.991219 0.084 Uiso 1 1 calc R U . . .
H55B H 0.353395 0.505926 1.010751 0.084 Uiso 1 1 calc R U . . .
H55C H 0.377902 0.550934 1.052916 0.084 Uiso 1 1 calc R U . . .
C56 C 0.3392(9) 0.5280(4) 0.8558(9) 0.055(3) Uani 1 1 d . . . . .
H56A H 0.312263 0.543419 0.811699 0.083 Uiso 1 1 calc R U . . .
H56B H 0.311295 0.501931 0.871675 0.083 Uiso 1 1 calc R U . . .
H56C H 0.388716 0.519562 0.835944 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2039(9) 0.7677(4) 1.1197(9) 0.057(4) Uani 1 1 d . . . . .
H57A H 0.234366 0.786144 1.083739 0.085 Uiso 1 1 calc R U . . .
H57B H 0.201660 0.780641 1.175034 0.085 Uiso 1 1 calc R U . . .
H57C H 0.153398 0.765332 1.096690 0.085 Uiso 1 1 calc R U . . .
C58 C 0.1890(8) 0.6926(5) 1.2065(8) 0.055(3) Uani 1 1 d . . . . .
H58A H 0.136476 0.692755 1.189408 0.082 Uiso 1 1 calc R U . . .
H58B H 0.195035 0.710190 1.256771 0.082 Uiso 1 1 calc R U . . .
H58C H 0.204893 0.662625 1.217700 0.082 Uiso 1 1 calc R U . . .
C59 C 0.7244(6) 0.6885(3) 1.1008(5) 0.025(2) Uani 1 1 d . . . . .
C60 C 0.6803(6) 0.7218(4) 1.2200(6) 0.032(2) Uani 1 1 d . . . . .
H60A H 0.655358 0.705633 1.265073 0.039 Uiso 1 1 calc R U . . .
H60B H 0.664934 0.752733 1.222244 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7624(6) 0.7176(4) 1.2264(6) 0.035(2) Uani 1 1 d . . . . .
H61A H 0.786223 0.746423 1.233537 0.042 Uiso 1 1 calc R U . . .
H61B H 0.776710 0.698598 1.273391 0.042 Uiso 1 1 calc R U . . .
C62 C 0.5871(5) 0.7020(3) 1.1092(5) 0.0220(18) Uani 1 1 d . . . . .
C63 C 0.5590(6) 0.7385(3) 1.0654(6) 0.026(2) Uani 1 1 d . . . . .
C64 C 0.4852(6) 0.7382(3) 1.0399(6) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.466120 0.761984 1.008711 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4384(5) 0.7033(3) 1.0597(6) 0.028(2) Uani 1 1 d . . . . .
H65 H 0.387743 0.703421 1.042152 0.034 Uiso 1 1 calc R U . . .
C66 C 0.4659(6) 0.6692(4) 1.1040(7) 0.032(2) Uani 1 1 d . . . . .
H66 H 0.433454 0.645730 1.116983 0.039 Uiso 1 1 calc R U . . .
C67 C 0.5399(6) 0.6673(3) 1.1312(6) 0.027(2) Uani 1 1 d . . . . .
C68 C 0.6063(7) 0.7780(4) 1.0454(8) 0.044(3) Uani 1 1 d . . . . .
H68 H 0.659806 0.769150 1.051082 0.053 Uiso 1 1 calc R U . . .
C69 C 0.5943(8) 0.7934(5) 0.9569(10) 0.067(5) Uani 1 1 d . . . . .
H69A H 0.544874 0.806785 0.951737 0.101 Uiso 1 1 calc R U . . .
H69B H 0.597616 0.768420 0.919221 0.101 Uiso 1 1 calc R U . . .
H69C H 0.632671 0.814808 0.942660 0.101 Uiso 1 1 calc R U . . .
C70 C 0.5925(8) 0.8148(4) 1.1061(12) 0.067(5) Uani 1 1 d . . . . .
H70A H 0.630130 0.837641 1.098206 0.101 Uiso 1 1 calc R U . . .
H70B H 0.595840 0.803639 1.162709 0.101 Uiso 1 1 calc R U . . .
H70C H 0.542707 0.827057 1.096400 0.101 Uiso 1 1 calc R U . . .
C71 C 0.5673(7) 0.6291(4) 1.1844(8) 0.045(3) Uani 1 1 d . . . . .
H71 H 0.622154 0.632312 1.193884 0.054 Uiso 1 1 calc R U . . .
C72 C 0.5277(9) 0.6312(7) 1.2682(10) 0.085(6) Uani 1 1 d . . . . .
H72A H 0.473546 0.631639 1.259350 0.128 Uiso 1 1 calc R U . . .
H72B H 0.542926 0.657775 1.297495 0.128 Uiso 1 1 calc R U . . .
H72C H 0.541271 0.605662 1.301378 0.128 Uiso 1 1 calc R U . . .
C73 C 0.5528(10) 0.5852(5) 1.1394(13) 0.085(7) Uani 1 1 d . . . . .
H73A H 0.578622 0.561662 1.168900 0.128 Uiso 1 1 calc R U . . .
H73B H 0.571515 0.586981 1.082681 0.128 Uiso 1 1 calc R U . . .
H73C H 0.499079 0.579211 1.138184 0.128 Uiso 1 1 calc R U . . .
C74 C 0.8597(5) 0.6970(3) 1.1209(6) 0.0244(19) Uani 1 1 d . . . . .
C75 C 0.9092(6) 0.6651(3) 1.1521(6) 0.0256(19) Uani 1 1 d . . . . .
C76 C 0.9826(6) 0.6668(3) 1.1303(6) 0.030(2) Uani 1 1 d . . . . .
H76 H 1.016306 0.645302 1.150537 0.036 Uiso 1 1 calc R U . . .
C77 C 1.0085(5) 0.6997(3) 1.0786(6) 0.029(2) Uani 1 1 d . . . . .
H77 H 1.059405 0.700333 1.062611 0.035 Uiso 1 1 calc R U . . .
C78 C 0.9603(6) 0.7314(3) 1.0507(7) 0.032(2) Uani 1 1 d . . . . .
H78 H 0.979199 0.754229 1.016942 0.038 Uiso 1 1 calc R U . . .
C79 C 0.8860(6) 0.7312(3) 1.0699(6) 0.026(2) Uani 1 1 d . . . . .
C80 C 0.8843(6) 0.6307(3) 1.2141(7) 0.034(2) Uani 1 1 d . . . . .
H80 H 0.828497 0.630167 1.214975 0.040 Uiso 1 1 calc R U . . .
C81 C 0.9124(7) 0.6424(5) 1.3001(7) 0.047(3) Uani 1 1 d . . . . .
H81A H 0.967062 0.641284 1.301073 0.070 Uiso 1 1 calc R U . . .
H81B H 0.892563 0.621569 1.340315 0.070 Uiso 1 1 calc R U . . .
H81C H 0.895781 0.671859 1.314299 0.070 Uiso 1 1 calc R U . . .
C82 C 0.9122(9) 0.5848(4) 1.1916(9) 0.057(4) Uani 1 1 d . . . . .
H82A H 0.890892 0.575995 1.138163 0.085 Uiso 1 1 calc R U . . .
H82B H 0.896732 0.564037 1.234321 0.085 Uiso 1 1 calc R U . . .
H82C H 0.966757 0.584990 1.187963 0.085 Uiso 1 1 calc R U . . .
C83 C 0.8337(6) 0.7673(4) 1.0403(7) 0.038(2) Uani 1 1 d . . . . .
H83 H 0.781662 0.755748 1.042843 0.045 Uiso 1 1 calc R U . . .
C84 C 0.8493(9) 0.7796(7) 0.9492(10) 0.081(6) Uani 1 1 d . . . . .
H84A H 0.899202 0.792465 0.944985 0.121 Uiso 1 1 calc R U . . .
H84B H 0.811999 0.800781 0.930184 0.121 Uiso 1 1 calc R U . . .
H84C H 0.846562 0.753405 0.914680 0.121 Uiso 1 1 calc R U . . .
C85 C 0.8369(10) 0.8066(5) 1.0929(12) 0.077(6) Uani 1 1 d . . . . .
H85A H 0.823904 0.798867 1.149766 0.116 Uiso 1 1 calc R U . . .
H85B H 0.801411 0.828354 1.071881 0.116 Uiso 1 1 calc R U . . .
H85C H 0.887432 0.818806 1.091807 0.116 Uiso 1 1 calc R U . . .
C86 C 0.7663(8) 0.5565(4) 0.8947(9) 0.051(3) Uani 1 1 d . . . . .
H86A H 0.819404 0.563987 0.896535 0.076 Uiso 1 1 calc R U . . .
H86B H 0.756778 0.536600 0.848427 0.076 Uiso 1 1 calc R U . . .
H86C H 0.752233 0.542275 0.946656 0.076 Uiso 1 1 calc R U . . .
C87 C 0.7579(9) 0.6275(5) 0.7940(8) 0.059(4) Uani 1 1 d . . . . .
H87A H 0.731778 0.653831 0.775597 0.089 Uiso 1 1 calc R U . . .
H87B H 0.757920 0.605968 0.749144 0.089 Uiso 1 1 calc R U . . .
H87C H 0.809425 0.634797 0.809003 0.089 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 Cl1 2.305(2) . ?
Pt1 Cl2 2.300(2) . ?
Pt1 S1 2.358(2) . ?
Pt1 C1 1.998(8) . ?
Pt2 Cl3 2.280(3) . ?
Pt2 Cl4 2.327(3) . ?
Pt2 S2 2.352(3) . ?
Pt2 C30 1.984(10) . ?
Pt3 Cl5 2.262(3) . ?
Pt3 Cl6 2.298(3) . ?
Pt3 S3 2.375(3) . ?
Pt3 C59 2.009(9) . ?
S1 C28 1.792(12) . ?
S1 C29 1.790(13) . ?
S2 C57 1.776(14) . ?
S2 C58 1.776(13) . ?
S3 C86 1.802(14) . ?
S3 C87 1.772(15) . ?
N1 C1 1.334(13) . ?
N1 C2 1.477(13) . ?
N1 C16 1.436(14) . ?
N2 C1 1.342(13) . ?
N2 C3 1.477(12) . ?
N2 C4 1.438(13) . ?
N3 C30 1.349(12) . ?
N3 C31 1.496(12) . ?
N3 C45 1.415(13) . ?
N4 C30 1.338(13) . ?
N4 C32 1.484(11) . ?
N4 C33 1.418(12) . ?
N5 C59 1.340(13) . ?
N5 C60 1.477(12) . ?
N5 C62 1.430(12) . ?
N6 C59 1.322(12) . ?
N6 C61 1.479(12) . ?
N6 C74 1.427(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.504(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.414(14) . ?
C4 C9 1.408(14) . ?
C5 C6 1.360(16) . ?
C5 C10 1.537(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(16) . ?
C9 C13 1.522(14) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(15) . ?
C10 C12 1.536(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.541(16) . ?
C13 C15 1.539(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.418(14) . ?
C16 C21 1.401(15) . ?
C17 C18 1.373(16) . ?
C17 C22 1.518(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(17) . ?
C21 C25 1.513(15) . ?
C22 H22 1.0000 . ?
C22 C23 1.537(15) . ?
C22 C24 1.542(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(16) . ?
C25 C27 1.550(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.407(12) . ?
C33 C38 1.424(14) . ?
C34 C35 1.383(14) . ?
C34 C39 1.516(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(15) . ?
C38 C42 1.504(13) . ?
C39 H39 1.0000 . ?
C39 C40 1.538(16) . ?
C39 C41 1.539(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.534(16) . ?
C42 C44 1.543(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.427(14) . ?
C45 C50 1.415(14) . ?
C46 C47 1.361(15) . ?
C46 C51 1.518(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(15) . ?
C50 C54 1.531(15) . ?
C51 H51 1.0000 . ?
C51 C52 1.539(15) . ?
C51 C53 1.560(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.514(17) . ?
C54 C56 1.525(17) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.479(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.415(13) . ?
C62 C67 1.406(13) . ?
C63 C64 1.382(15) . ?
C63 C68 1.516(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.358(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(15) . ?
C67 C71 1.535(15) . ?
C68 H68 1.0000 . ?
C68 C69 1.521(19) . ?
C68 C70 1.519(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.53(2) . ?
C71 C73 1.55(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.413(14) . ?
C74 C79 1.416(13) . ?
C75 C76 1.366(15) . ?
C75 C80 1.524(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(15) . ?
C78 H78 0.9500 . ?
C78 C79 1.371(14) . ?
C79 C83 1.527(14) . ?
C80 H80 1.0000 . ?
C80 C81 1.520(16) . ?
C80 C82 1.539(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 1.0000 . ?
C83 C84 1.547(17) . ?
C83 C85 1.476(19) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 S1 86.73(9) . . ?
Cl2 Pt1 Cl1 177.69(9) . . ?
Cl2 Pt1 S1 91.00(9) . . ?
C1 Pt1 Cl1 93.9(3) . . ?
C1 Pt1 Cl2 88.4(3) . . ?
C1 Pt1 S1 174.4(3) . . ?
Cl3 Pt2 Cl4 176.11(10) . . ?
Cl3 Pt2 S2 93.14(10) . . ?
Cl4 Pt2 S2 83.89(10) . . ?
C30 Pt2 Cl3 86.3(2) . . ?
C30 Pt2 Cl4 96.5(2) . . ?
C30 Pt2 S2 175.7(3) . . ?
Cl5 Pt3 Cl6 177.15(11) . . ?
Cl5 Pt3 S3 87.56(11) . . ?
Cl6 Pt3 S3 89.59(11) . . ?
C59 Pt3 Cl5 95.4(3) . . ?
C59 Pt3 Cl6 87.4(3) . . ?
C59 Pt3 S3 174.0(3) . . ?
C28 S1 Pt1 111.4(4) . . ?
C29 S1 Pt1 110.6(4) . . ?
C29 S1 C28 98.9(6) . . ?
C57 S2 Pt2 111.9(5) . . ?
C58 S2 Pt2 110.2(5) . . ?
C58 S2 C57 99.5(7) . . ?
C86 S3 Pt3 111.2(5) . . ?
C87 S3 Pt3 111.0(5) . . ?
C87 S3 C86 99.3(7) . . ?
C1 N1 C2 112.5(9) . . ?
C1 N1 C16 129.5(8) . . ?
C16 N1 C2 118.0(9) . . ?
C1 N2 C3 110.8(9) . . ?
C1 N2 C4 128.0(8) . . ?
C4 N2 C3 119.2(8) . . ?
C30 N3 C31 109.9(8) . . ?
C30 N3 C45 127.8(8) . . ?
C45 N3 C31 122.3(8) . . ?
C30 N4 C32 111.5(8) . . ?
C30 N4 C33 127.7(8) . . ?
C33 N4 C32 119.3(8) . . ?
C59 N5 C60 111.0(8) . . ?
C59 N5 C62 129.0(8) . . ?
C62 N5 C60 120.0(8) . . ?
C59 N6 C61 111.4(8) . . ?
C59 N6 C74 126.8(8) . . ?
C74 N6 C61 120.8(8) . . ?
N1 C1 Pt1 124.6(7) . . ?
N1 C1 N2 109.4(8) . . ?
N2 C1 Pt1 125.5(7) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.8(9) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 104.0(9) . . ?
N2 C3 H3A 110.9 . . ?
N2 C3 H3B 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 N2 119.0(9) . . ?
C9 C4 N2 119.2(9) . . ?
C9 C4 C5 121.6(10) . . ?
C4 C5 C10 121.7(10) . . ?
C6 C5 C4 117.7(10) . . ?
C6 C5 C10 120.6(9) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(10) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(10) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(10) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 121.9(10) . . ?
C8 C9 C4 118.2(9) . . ?
C8 C9 C13 119.8(9) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 C5 111.6(10) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 109.9(9) . . ?
C12 C10 C5 111.1(8) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.3 . . ?
C9 C13 C14 112.0(10) . . ?
C9 C13 C15 110.8(9) . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C15 C13 C14 109.1(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 119.2(9) . . ?
C21 C16 N1 119.4(9) . . ?
C21 C16 C17 121.2(10) . . ?
C16 C17 C22 122.4(10) . . ?
C18 C17 C16 117.1(10) . . ?
C18 C17 C22 120.5(9) . . ?
C17 C18 H18 118.1 . . ?
C17 C18 C19 123.7(10) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(11) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(10) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.0(10) . . ?
C16 C21 C25 123.0(11) . . ?
C20 C21 C25 118.1(10) . . ?
C17 C22 H22 108.9 . . ?
C17 C22 C23 111.6(9) . . ?
C17 C22 C24 108.4(10) . . ?
C23 C22 H22 108.9 . . ?
C23 C22 C24 110.2(10) . . ?
C24 C22 H22 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 114.2(10) . . ?
C21 C25 C27 111.1(10) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 107.2(10) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Pt2 124.0(8) . . ?
N4 C30 Pt2 126.1(7) . . ?
N4 C30 N3 109.4(8) . . ?
N3 C31 H31A 111.2 . . ?
N3 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 N3 102.9(8) . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
N4 C32 C31 102.2(8) . . ?
N4 C32 H32A 111.3 . . ?
N4 C32 H32B 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
N4 C33 C38 118.7(8) . . ?
C34 C33 N4 120.6(8) . . ?
C34 C33 C38 120.4(9) . . ?
C33 C34 C39 121.5(8) . . ?
C35 C34 C33 118.4(9) . . ?
C35 C34 C39 120.1(8) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(10) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.4(9) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C42 122.6(9) . . ?
C37 C38 C33 117.8(9) . . ?
C37 C38 C42 119.5(9) . . ?
C34 C39 H39 107.7 . . ?
C34 C39 C40 111.1(9) . . ?
C34 C39 C41 112.1(9) . . ?
C40 C39 H39 107.7 . . ?
C40 C39 C41 110.2(9) . . ?
C41 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 108.2 . . ?
C38 C42 C43 110.2(9) . . ?
C38 C42 C44 113.3(9) . . ?
C43 C42 H42 108.2 . . ?
C43 C42 C44 108.8(10) . . ?
C44 C42 H42 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 119.1(9) . . ?
N3 C45 C50 119.4(8) . . ?
C50 C45 C46 121.2(10) . . ?
C45 C46 C51 121.4(9) . . ?
C47 C46 C45 117.0(10) . . ?
C47 C46 C51 121.6(9) . . ?
C46 C47 H47 118.2 . . ?
C46 C47 C48 123.5(10) . . ?
C48 C47 H47 118.2 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(10) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.7(11) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C54 121.4(9) . . ?
C49 C50 C45 118.4(10) . . ?
C49 C50 C54 120.1(10) . . ?
C46 C51 H51 109.3 . . ?
C46 C51 C52 108.8(9) . . ?
C46 C51 C53 110.9(9) . . ?
C52 C51 H51 109.3 . . ?
C52 C51 C53 109.1(10) . . ?
C53 C51 H51 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.2 . . ?
C55 C54 C50 112.7(10) . . ?
C55 C54 H54 107.2 . . ?
C55 C54 C56 110.2(11) . . ?
C56 C54 C50 112.2(10) . . ?
C56 C54 H54 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S2 C57 H57A 109.5 . . ?
S2 C57 H57B 109.5 . . ?
S2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S2 C58 H58A 109.5 . . ?
S2 C58 H58B 109.5 . . ?
S2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C59 Pt3 123.6(7) . . ?
N6 C59 Pt3 125.9(8) . . ?
N6 C59 N5 110.0(8) . . ?
N5 C60 H60A 111.0 . . ?
N5 C60 H60B 111.0 . . ?
N5 C60 C61 103.7(8) . . ?
H60A C60 H60B 109.0 . . ?
C61 C60 H60A 111.0 . . ?
C61 C60 H60B 111.0 . . ?
N6 C61 C60 103.7(8) . . ?
N6 C61 H61A 111.0 . . ?
N6 C61 H61B 111.0 . . ?
C60 C61 H61A 111.0 . . ?
C60 C61 H61B 111.0 . . ?
H61A C61 H61B 109.0 . . ?
C63 C62 N5 119.5(8) . . ?
C67 C62 N5 119.5(8) . . ?
C67 C62 C63 120.7(9) . . ?
C62 C63 C68 122.7(9) . . ?
C64 C63 C62 118.8(9) . . ?
C64 C63 C68 118.5(9) . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.7(9) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.6(9) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 118.7 . . ?
C65 C66 C67 122.6(9) . . ?
C67 C66 H66 118.7 . . ?
C62 C67 C71 122.0(10) . . ?
C66 C67 C62 117.5(9) . . ?
C66 C67 C71 120.5(9) . . ?
C63 C68 H68 107.5 . . ?
C63 C68 C69 111.9(11) . . ?
C63 C68 C70 111.4(11) . . ?
C69 C68 H68 107.5 . . ?
C70 C68 H68 107.5 . . ?
C70 C68 C69 110.7(12) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 108.7 . . ?
C67 C71 C73 110.4(10) . . ?
C72 C71 C67 108.3(12) . . ?
C72 C71 H71 108.7 . . ?
C72 C71 C73 112.0(13) . . ?
C73 C71 H71 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N6 120.2(8) . . ?
C75 C74 C79 120.7(9) . . ?
C79 C74 N6 118.8(9) . . ?
C74 C75 C80 122.0(9) . . ?
C76 C75 C74 119.1(9) . . ?
C76 C75 C80 118.8(9) . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(10) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(9) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.1(10) . . ?
C79 C78 H78 119.0 . . ?
C74 C79 C83 121.0(9) . . ?
C78 C79 C74 117.6(9) . . ?
C78 C79 C83 121.3(9) . . ?
C75 C80 H80 108.4 . . ?
C75 C80 C82 112.5(9) . . ?
C81 C80 C75 109.9(9) . . ?
C81 C80 H80 108.4 . . ?
C81 C80 C82 109.0(11) . . ?
C82 C80 H80 108.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83 107.4 . . ?
C79 C83 C84 111.2(10) . . ?
C84 C83 H83 107.4 . . ?
C85 C83 C79 113.0(10) . . ?
C85 C83 H83 107.4 . . ?
C85 C83 C84 110.0(13) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
S3 C86 H86A 109.5 . . ?
S3 C86 H86B 109.5 . . ?
S3 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
S3 C87 H87A 109.5 . . ?
S3 C87 H87B 109.5 . . ?
S3 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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
N1 C2 C3 N2 11.8(12) . . . . ?
N1 C16 C17 C18 -177.4(9) . . . . ?
N1 C16 C17 C22 4.0(14) . . . . ?
N1 C16 C21 C20 175.8(9) . . . . ?
N1 C16 C21 C25 -3.5(14) . . . . ?
N2 C4 C5 C6 176.2(8) . . . . ?
N2 C4 C5 C10 -0.6(13) . . . . ?
N2 C4 C9 C8 -176.9(8) . . . . ?
N2 C4 C9 C13 1.6(14) . . . . ?
N3 C31 C32 N4 19.2(10) . . . . ?
N3 C45 C46 C47 -176.9(9) . . . . ?
N3 C45 C46 C51 1.5(14) . . . . ?
N3 C45 C50 C49 176.2(9) . . . . ?
N3 C45 C50 C54 -1.1(14) . . . . ?
N4 C33 C34 C35 -176.1(8) . . . . ?
N4 C33 C34 C39 1.6(13) . . . . ?
N4 C33 C38 C37 176.7(8) . . . . ?
N4 C33 C38 C42 -0.1(14) . . . . ?
N5 C60 C61 N6 1.9(11) . . . . ?
N5 C62 C63 C64 -177.7(8) . . . . ?
N5 C62 C63 C68 2.1(14) . . . . ?
N5 C62 C67 C66 177.3(8) . . . . ?
N5 C62 C67 C71 -1.5(14) . . . . ?
N6 C74 C75 C76 -176.1(9) . . . . ?
N6 C74 C75 C80 -0.5(14) . . . . ?
N6 C74 C79 C78 175.6(9) . . . . ?
N6 C74 C79 C83 -2.1(14) . . . . ?
C1 N1 C2 C3 -11.0(12) . . . . ?
C1 N1 C16 C17 -92.2(12) . . . . ?
C1 N1 C16 C21 93.5(12) . . . . ?
C1 N2 C3 C2 -10.0(13) . . . . ?
C1 N2 C4 C5 113.6(11) . . . . ?
C1 N2 C4 C9 -71.1(12) . . . . ?
C2 N1 C1 Pt1 -166.8(7) . . . . ?
C2 N1 C1 N2 5.2(11) . . . . ?
C2 N1 C16 C17 85.9(12) . . . . ?
C2 N1 C16 C21 -88.5(12) . . . . ?
C3 N2 C1 Pt1 175.3(7) . . . . ?
C3 N2 C1 N1 3.3(11) . . . . ?
C3 N2 C4 C5 -84.4(12) . . . . ?
C3 N2 C4 C9 90.9(12) . . . . ?
C4 N2 C1 Pt1 -21.5(13) . . . . ?
C4 N2 C1 N1 166.5(8) . . . . ?
C4 N2 C3 C2 -174.9(9) . . . . ?
C4 C5 C6 C7 0.5(14) . . . . ?
C4 C5 C10 C11 -136.9(10) . . . . ?
C4 C5 C10 C12 100.1(11) . . . . ?
C4 C9 C13 C14 136.6(11) . . . . ?
C4 C9 C13 C15 -101.4(13) . . . . ?
C5 C4 C9 C8 -1.7(14) . . . . ?
C5 C4 C9 C13 176.8(9) . . . . ?
C5 C6 C7 C8 -1.3(15) . . . . ?
C6 C5 C10 C11 46.4(12) . . . . ?
C6 C5 C10 C12 -76.6(13) . . . . ?
C6 C7 C8 C9 0.6(14) . . . . ?
C7 C8 C9 C4 0.8(14) . . . . ?
C7 C8 C9 C13 -177.7(9) . . . . ?
C8 C9 C13 C14 -44.9(13) . . . . ?
C8 C9 C13 C15 77.1(14) . . . . ?
C9 C4 C5 C6 1.0(14) . . . . ?
C9 C4 C5 C10 -175.8(9) . . . . ?
C10 C5 C6 C7 177.3(9) . . . . ?
C16 N1 C1 Pt1 11.3(14) . . . . ?
C16 N1 C1 N2 -176.7(9) . . . . ?
C16 N1 C2 C3 170.6(9) . . . . ?
C16 C17 C18 C19 2.5(15) . . . . ?
C16 C17 C22 C23 120.2(11) . . . . ?
C16 C17 C22 C24 -118.3(11) . . . . ?
C16 C21 C25 C26 -138.7(11) . . . . ?
C16 C21 C25 C27 99.9(13) . . . . ?
C17 C16 C21 C20 1.5(14) . . . . ?
C17 C16 C21 C25 -177.7(9) . . . . ?
C17 C18 C19 C20 -0.3(16) . . . . ?
C18 C17 C22 C23 -58.4(13) . . . . ?
C18 C17 C22 C24 63.1(13) . . . . ?
C18 C19 C20 C21 -1.4(15) . . . . ?
C19 C20 C21 C16 0.8(15) . . . . ?
C19 C20 C21 C25 -179.9(9) . . . . ?
C20 C21 C25 C26 42.1(14) . . . . ?
C20 C21 C25 C27 -79.3(13) . . . . ?
C21 C16 C17 C18 -3.1(14) . . . . ?
C21 C16 C17 C22 178.2(9) . . . . ?
C22 C17 C18 C19 -178.8(10) . . . . ?
C30 N3 C31 C32 -17.8(10) . . . . ?
C30 N3 C45 C46 -99.5(11) . . . . ?
C30 N3 C45 C50 86.8(12) . . . . ?
C30 N4 C32 C31 -16.2(10) . . . . ?
C30 N4 C33 C34 -73.9(12) . . . . ?
C30 N4 C33 C38 111.3(10) . . . . ?
C31 N3 C30 Pt2 -164.1(6) . . . . ?
C31 N3 C30 N4 8.1(10) . . . . ?
C31 N3 C45 C46 78.5(11) . . . . ?
C31 N3 C45 C50 -95.3(11) . . . . ?
C32 N4 C30 Pt2 177.4(6) . . . . ?
C32 N4 C30 N3 5.4(10) . . . . ?
C32 N4 C33 C34 90.5(11) . . . . ?
C32 N4 C33 C38 -84.3(11) . . . . ?
C33 N4 C30 Pt2 -17.2(12) . . . . ?
C33 N4 C30 N3 170.8(8) . . . . ?
C33 N4 C32 C31 177.0(8) . . . . ?
C33 C34 C35 C36 0.1(14) . . . . ?
C33 C34 C39 C40 -99.7(11) . . . . ?
C33 C34 C39 C41 136.4(10) . . . . ?
C33 C38 C42 C43 105.3(11) . . . . ?
C33 C38 C42 C44 -132.6(10) . . . . ?
C34 C33 C38 C37 1.9(13) . . . . ?
C34 C33 C38 C42 -175.0(9) . . . . ?
C34 C35 C36 C37 0.6(14) . . . . ?
C35 C34 C39 C40 77.9(12) . . . . ?
C35 C34 C39 C41 -45.9(13) . . . . ?
C35 C36 C37 C38 0.0(15) . . . . ?
C36 C37 C38 C33 -1.2(14) . . . . ?
C36 C37 C38 C42 175.7(9) . . . . ?
C37 C38 C42 C43 -71.5(13) . . . . ?
C37 C38 C42 C44 50.6(13) . . . . ?
C38 C33 C34 C35 -1.3(13) . . . . ?
C38 C33 C34 C39 176.4(9) . . . . ?
C39 C34 C35 C36 -177.7(9) . . . . ?
C45 N3 C30 Pt2 14.1(13) . . . . ?
C45 N3 C30 N4 -173.7(8) . . . . ?
C45 N3 C31 C32 163.9(9) . . . . ?
C45 C46 C47 C48 0.9(15) . . . . ?
C45 C46 C51 C52 -112.4(11) . . . . ?
C45 C46 C51 C53 127.5(11) . . . . ?
C45 C50 C54 C55 -153.6(11) . . . . ?
C45 C50 C54 C56 81.4(13) . . . . ?
C46 C45 C50 C49 2.6(14) . . . . ?
C46 C45 C50 C54 -174.7(9) . . . . ?
C46 C47 C48 C49 1.9(16) . . . . ?
C47 C46 C51 C52 65.9(13) . . . . ?
C47 C46 C51 C53 -54.1(13) . . . . ?
C47 C48 C49 C50 -2.6(16) . . . . ?
C48 C49 C50 C45 0.4(15) . . . . ?
C48 C49 C50 C54 177.7(10) . . . . ?
C49 C50 C54 C55 29.2(15) . . . . ?
C49 C50 C54 C56 -95.8(13) . . . . ?
C50 C45 C46 C47 -3.2(14) . . . . ?
C50 C45 C46 C51 175.2(9) . . . . ?
C51 C46 C47 C48 -177.5(10) . . . . ?
C59 N5 C60 C61 0.0(11) . . . . ?
C59 N5 C62 C63 -90.7(12) . . . . ?
C59 N5 C62 C67 95.6(11) . . . . ?
C59 N6 C61 C60 -3.3(12) . . . . ?
C59 N6 C74 C75 -111.5(11) . . . . ?
C59 N6 C74 C79 74.3(13) . . . . ?
C60 N5 C59 Pt3 170.4(7) . . . . ?
C60 N5 C59 N6 -2.1(11) . . . . ?
C60 N5 C62 C63 86.7(11) . . . . ?
C60 N5 C62 C67 -86.9(11) . . . . ?
C61 N6 C59 Pt3 -168.8(7) . . . . ?
C61 N6 C59 N5 3.5(11) . . . . ?
C61 N6 C74 C75 81.0(12) . . . . ?
C61 N6 C74 C79 -93.2(11) . . . . ?
C62 N5 C59 Pt3 -12.0(13) . . . . ?
C62 N5 C59 N6 175.5(8) . . . . ?
C62 N5 C60 C61 -177.9(8) . . . . ?
C62 C63 C64 C65 2.4(14) . . . . ?
C62 C63 C68 C69 136.1(12) . . . . ?
C62 C63 C68 C70 -99.4(13) . . . . ?
C62 C67 C71 C72 112.3(12) . . . . ?
C62 C67 C71 C73 -124.6(13) . . . . ?
C63 C62 C67 C66 3.7(14) . . . . ?
C63 C62 C67 C71 -175.1(10) . . . . ?
C63 C64 C65 C66 -0.3(15) . . . . ?
C64 C63 C68 C69 -44.0(15) . . . . ?
C64 C63 C68 C70 80.5(14) . . . . ?
C64 C65 C66 C67 -0.1(16) . . . . ?
C65 C66 C67 C62 -1.6(15) . . . . ?
C65 C66 C67 C71 177.2(10) . . . . ?
C66 C67 C71 C72 -66.5(14) . . . . ?
C66 C67 C71 C73 56.5(16) . . . . ?
C67 C62 C63 C64 -4.1(14) . . . . ?
C67 C62 C63 C68 175.7(10) . . . . ?
C68 C63 C64 C65 -177.5(10) . . . . ?
C74 N6 C59 Pt3 22.7(13) . . . . ?
C74 N6 C59 N5 -165.0(8) . . . . ?
C74 N6 C61 C60 165.9(9) . . . . ?
C74 C75 C76 C77 0.5(15) . . . . ?
C74 C75 C80 C81 -103.5(11) . . . . ?
C74 C75 C80 C82 134.8(11) . . . . ?
C74 C79 C83 C84 -139.8(12) . . . . ?
C74 C79 C83 C85 95.8(14) . . . . ?
C75 C74 C79 C78 1.5(14) . . . . ?
C75 C74 C79 C83 -176.3(9) . . . . ?
C75 C76 C77 C78 1.5(15) . . . . ?
C76 C75 C80 C81 72.1(12) . . . . ?
C76 C75 C80 C82 -49.5(14) . . . . ?
C76 C77 C78 C79 -2.1(16) . . . . ?
C77 C78 C79 C74 0.6(16) . . . . ?
C77 C78 C79 C83 178.3(10) . . . . ?
C78 C79 C83 C84 42.5(16) . . . . ?
C78 C79 C83 C85 -81.9(15) . . . . ?
C79 C74 C75 C76 -2.0(14) . . . . ?
C79 C74 C75 C80 173.6(9) . . . . ?
C80 C75 C76 C77 -175.2(9) . . . . ?

# end Validation Reply Form
# end Validation Reply Form
# end Validation Reply Form
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM15-3
_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 2.457
_oxdiff_exptl_absorpt_empirical_full_min 0.295
# start Validation Reply Form
_vrf_PLAT971_bm15-3              
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From Pt3             4.47 eA-3  
RESPONSE: Despite proper data collection and absorption correction,
there is still residual electron density peaks in close vicinity of
heavy atoms (especially Pt1, Pt2 and Pt3).
;
####################################################################### 
# 
# 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_bm49-2
_database_code_depnum_ccdc_archive 'CCDC 2015491'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM49
_chemical_formula_moiety         'C27 H37 N2, C2 H6 Cl3 Pt S'
_chemical_formula_sum            'C29 H43 Cl3 N2 Pt S'
_chemical_formula_weight         753.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H43 Cl3 N2 Pt S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_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                   9.0077(4)
_cell_length_b                   12.2861(5)
_cell_length_c                   14.3802(5)
_cell_angle_alpha                79.673(3)
_cell_angle_beta                 89.901(3)
_cell_angle_gamma                81.924(4)
_cell_volume                     1549.69(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12868
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.1200
_cell_measurement_theta_min      2.7350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.874
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 19 0.0430
0 2 -19 0.0104
4 6 -17 0.0663
1 7 20 0.0433
-1 -7 -20 0.0147
6 -14 -6 0.1509
3 2 19 0.1000
-7 11 -5 0.1321
-11 -10 0 0.1743

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Acetone diffusion in pentane'
_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.055
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
0.3724 -2.1160 19.3013 -0.0701 -0.2877 -0.9551
-0.2372 2.2382 -19.2707 0.0728 0.2989 0.9515
3.9033 5.8030 -16.9496 0.1489 0.6180 0.7720
0.8122 6.8094 19.7578 0.4133 -0.0980 -0.9053
-0.5767 -7.2163 -19.6452 -0.4429 0.1051 0.8904
5.8479 -13.8901 -6.1404 -0.9722 0.2327 0.0237
3.4319 1.5915 19.3758 0.0408 -0.0087 -0.9991
-6.9836 11.4696 -4.7380 0.8399 -0.2016 0.5039
-11.0757 -10.3509 0.1211 -0.2296 -0.9585 0.1688

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.653
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  83.00   1.00   15.75    --   10.17  57.00-150.00  101
  2  ω    -63.00  38.00   1.00   15.75    --   10.17 -57.00  60.00  101
  3  ω    -18.00  83.00   1.00   15.75    --   10.17  57.00   0.00  101
  4  ω    -44.00  21.00   1.00   15.75    --  -11.11  77.00 -60.00   65
  5  ω    -15.00  51.00   1.00   15.75    --   10.17 -99.00-150.00   66
  6  ω    -42.00   9.00   1.00   15.75    --   10.17 -77.00 -90.00   51
  7  ω    -18.00  83.00   1.00   15.75    --   10.17  57.00  90.00  101
  8  ω    -15.00  51.00   1.00   15.75    --   10.17 -99.00 150.00   66
  9  ω    -44.00  21.00   1.00   15.75    --  -11.11  77.00 -30.00   65
 10  ω    -44.00  21.00   1.00   15.75    --  -11.11  77.00-150.00   65
;
_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      -0.0311346000
_diffrn_orient_matrix_UB_12      0.0555362000
_diffrn_orient_matrix_UB_13      0.0030575000
_diffrn_orient_matrix_UB_21      0.0690220000
_diffrn_orient_matrix_UB_22      0.0185810000
_diffrn_orient_matrix_UB_23      -0.0142017000
_diffrn_orient_matrix_UB_31      -0.0244055000
_diffrn_orient_matrix_UB_32      0.0092412000
_diffrn_orient_matrix_UB_33      -0.0480021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6309
_reflns_number_total             7843
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         2.341
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.027
_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)+(0.0284P)²+2.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0912
_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.a Ternary CH refined with riding coordinates:
 C13(H13), C22(H22), C25(H25), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C1(H1), C2(H2), C19(H19), C20(H20), C8(H8), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C28(H28A,H28B,
 H28C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C11(H11A,
 H11B,H11C), C26(H26A,H26B,H26C), C12(H12A,H12B,H12C)
;
_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 0.20162(2) 0.22264(2) 0.19143(2) 0.01911(7) Uani 1 1 d . . . . .
Cl1 Cl 0.11737(15) 0.15132(11) 0.33773(8) 0.0240(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16237(14) 0.39856(10) 0.23199(9) 0.0228(3) Uani 1 1 d . . . . .
S1 S 0.22908(15) 0.05811(11) 0.14030(9) 0.0228(3) Uani 1 1 d . . . . .
Cl3 Cl 0.29455(15) 0.29531(11) 0.04713(8) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.6963(4) 0.2964(3) 0.2229(3) 0.0159(9) Uani 1 1 d . . . . .
N1 N 0.7028(4) 0.4208(3) 0.3107(3) 0.0156(8) Uani 1 1 d . . . . .
C16 C 0.7408(5) 0.2008(4) 0.1780(3) 0.0161(10) Uani 1 1 d . . . . .
C21 C 0.7630(6) 0.0953(4) 0.2359(3) 0.0189(11) Uani 1 1 d . . . . .
C3 C 0.5507(6) 0.3525(4) 0.2240(3) 0.0203(11) Uani 1 1 d . . . . .
H3 H 0.464876 0.339078 0.191858 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8057(6) 0.1265(4) 0.0401(4) 0.0223(11) Uani 1 1 d . . . . .
H18 H 0.820276 0.135192 -0.026081 0.027 Uiso 1 1 calc R U . . .
C1 C 0.7860(5) 0.3402(4) 0.2753(3) 0.0156(10) Uani 1 1 d . . . . .
H1 H 0.890921 0.317873 0.285473 0.019 Uiso 1 1 calc R U . . .
C17 C 0.7592(5) 0.2212(4) 0.0802(3) 0.0180(10) Uani 1 1 d . . . . .
C2 C 0.5556(5) 0.4290(4) 0.2793(3) 0.0202(11) Uani 1 1 d . . . . .
H2 H 0.473145 0.479588 0.294231 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7529(5) 0.4805(4) 0.3802(3) 0.0178(10) Uani 1 1 d . . . . .
C5 C 0.7972(6) 0.5847(4) 0.3490(3) 0.0198(11) Uani 1 1 d . . . . .
C19 C 0.8307(6) 0.0214(4) 0.0947(4) 0.0245(12) Uani 1 1 d . . . . .
H19 H 0.862993 -0.041218 0.065586 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8094(6) 0.0052(4) 0.1914(4) 0.0214(11) Uani 1 1 d . . . . .
H20 H 0.826759 -0.068250 0.227628 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7846(6) 0.4932(4) 0.5422(3) 0.0223(11) Uani 1 1 d . . . . .
H8 H 0.783178 0.462438 0.607672 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6975(6) 0.3165(4) 0.5056(3) 0.0200(11) Uani 1 1 d . . . . .
H13 H 0.646754 0.297538 0.450048 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7448(5) 0.4315(4) 0.4755(3) 0.0188(11) Uani 1 1 d . . . . .
C22 C 0.7345(6) 0.3373(4) 0.0215(3) 0.0217(11) Uani 1 1 d . . . . .
H22 H 0.656323 0.383231 0.053138 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8259(6) 0.5981(4) 0.5143(4) 0.0227(11) Uani 1 1 d . . . . .
H7 H 0.849394 0.639928 0.560514 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7296(6) 0.0794(4) 0.3406(3) 0.0209(11) Uani 1 1 d . . . . .
H25 H 0.757650 0.145411 0.364588 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8355(6) 0.2281(4) 0.5335(4) 0.0237(12) Uani 1 1 d . . . . .
H15A H 0.906432 0.232120 0.481627 0.036 Uiso 1 1 calc R U . . .
H15B H 0.804516 0.153670 0.546305 0.036 Uiso 1 1 calc R U . . .
H15C H 0.883886 0.242173 0.590330 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8331(6) 0.6421(4) 0.4195(4) 0.0225(11) Uani 1 1 d . . . . .
H6 H 0.863555 0.713756 0.401470 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8009(6) 0.6357(4) 0.2445(3) 0.0240(12) Uani 1 1 d . . . . .
H10 H 0.796097 0.574859 0.207289 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8201(7) -0.0249(4) 0.3989(4) 0.0322(14) Uani 1 1 d . . . . .
H27A H 0.786250 -0.091736 0.382768 0.048 Uiso 1 1 calc R U . . .
H27B H 0.805362 -0.024190 0.466340 0.048 Uiso 1 1 calc R U . . .
H27C H 0.926723 -0.025586 0.384998 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6768(6) 0.3405(5) -0.0790(4) 0.0298(13) Uani 1 1 d . . . . .
H23A H 0.753221 0.299372 -0.113121 0.045 Uiso 1 1 calc R U . . .
H23B H 0.655375 0.418326 -0.111799 0.045 Uiso 1 1 calc R U . . .
H23C H 0.584932 0.305944 -0.076423 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2167(6) -0.0561(5) 0.2351(4) 0.0308(13) Uani 1 1 d . . . . .
H28A H 0.289760 -0.055004 0.285260 0.046 Uiso 1 1 calc R U . . .
H28B H 0.238102 -0.126666 0.211709 0.046 Uiso 1 1 calc R U . . .
H28C H 0.115372 -0.049151 0.260442 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8780(7) 0.3911(5) 0.0203(4) 0.0307(13) Uani 1 1 d . . . . .
H24A H 0.904929 0.397718 0.084809 0.046 Uiso 1 1 calc R U . . .
H24B H 0.861326 0.465486 -0.019532 0.046 Uiso 1 1 calc R U . . .
H24C H 0.959621 0.344377 -0.005258 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4242(6) 0.0237(5) 0.1154(4) 0.0333(14) Uani 1 1 d . . . . .
H29A H 0.455577 0.084352 0.069089 0.050 Uiso 1 1 calc R U . . .
H29B H 0.438821 -0.045688 0.089768 0.050 Uiso 1 1 calc R U . . .
H29C H 0.484329 0.013570 0.173846 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5869(6) 0.3130(5) 0.5863(4) 0.0292(13) Uani 1 1 d . . . . .
H14A H 0.635680 0.327693 0.642718 0.044 Uiso 1 1 calc R U . . .
H14B H 0.554522 0.238997 0.600155 0.044 Uiso 1 1 calc R U . . .
H14C H 0.499510 0.370003 0.567762 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9449(6) 0.6851(5) 0.2196(4) 0.0289(13) Uani 1 1 d . . . . .
H11A H 0.956732 0.740324 0.259468 0.043 Uiso 1 1 calc R U . . .
H11B H 0.939870 0.721354 0.152979 0.043 Uiso 1 1 calc R U . . .
H11C H 1.030713 0.625344 0.230379 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5622(7) 0.0769(6) 0.3586(4) 0.0379(15) Uani 1 1 d . . . . .
H26A H 0.503627 0.142672 0.319901 0.057 Uiso 1 1 calc R U . . .
H26B H 0.543063 0.077646 0.425588 0.057 Uiso 1 1 calc R U . . .
H26C H 0.532965 0.008947 0.341747 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6635(6) 0.7248(5) 0.2164(4) 0.0271(12) Uani 1 1 d . . . . .
H12A H 0.572088 0.689625 0.224847 0.041 Uiso 1 1 calc R U . . .
H12B H 0.670160 0.759761 0.149940 0.041 Uiso 1 1 calc R U . . .
H12C H 0.660598 0.781799 0.256290 0.041 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 Cl1 2.3000(12) . ?
Pt1 Cl2 2.3180(12) . ?
Pt1 S1 2.2539(13) . ?
Pt1 Cl3 2.3116(12) . ?
S1 C28 1.788(6) . ?
S1 C29 1.800(5) . ?
N2 C16 1.447(6) . ?
N2 C3 1.394(6) . ?
N2 C1 1.335(6) . ?
N1 C1 1.331(6) . ?
N1 C2 1.385(6) . ?
N1 C4 1.449(6) . ?
C16 C21 1.398(7) . ?
C16 C17 1.397(7) . ?
C21 C20 1.391(7) . ?
C21 C25 1.518(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.341(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.402(7) . ?
C18 C19 1.375(7) . ?
C1 H1 0.9500 . ?
C17 C22 1.509(7) . ?
C2 H2 0.9500 . ?
C4 C5 1.392(7) . ?
C4 C9 1.400(7) . ?
C5 C6 1.396(7) . ?
C5 C10 1.522(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.401(7) . ?
C8 C7 1.382(7) . ?
C13 H13 1.0000 . ?
C13 C9 1.521(7) . ?
C13 C15 1.533(7) . ?
C13 C14 1.526(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.528(7) . ?
C22 C24 1.530(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(7) . ?
C25 H25 1.0000 . ?
C25 C27 1.527(7) . ?
C25 C26 1.532(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.523(7) . ?
C10 C12 1.535(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 88.54(4) . . ?
Cl1 Pt1 Cl3 177.83(5) . . ?
S1 Pt1 Cl1 94.68(5) . . ?
S1 Pt1 Cl2 175.11(5) . . ?
S1 Pt1 Cl3 86.11(5) . . ?
Cl3 Pt1 Cl2 90.80(5) . . ?
C28 S1 Pt1 111.54(19) . . ?
C28 S1 C29 97.8(3) . . ?
C29 S1 Pt1 107.54(19) . . ?
C3 N2 C16 125.5(4) . . ?
C1 N2 C16 125.4(4) . . ?
C1 N2 C3 109.0(4) . . ?
C1 N1 C2 108.9(4) . . ?
C1 N1 C4 125.7(4) . . ?
C2 N1 C4 125.0(4) . . ?
C21 C16 N2 117.5(4) . . ?
C17 C16 N2 117.4(4) . . ?
C17 C16 C21 125.1(4) . . ?
C16 C21 C25 121.8(4) . . ?
C20 C21 C16 116.3(4) . . ?
C20 C21 C25 121.8(4) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
N2 C1 H1 126.0 . . ?
N1 C1 N2 108.0(4) . . ?
N1 C1 H1 126.0 . . ?
C16 C17 C18 115.5(4) . . ?
C16 C17 C22 122.6(4) . . ?
C18 C17 C22 121.9(4) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
C5 C4 N1 118.5(4) . . ?
C5 C4 C9 124.3(4) . . ?
C9 C4 N1 117.1(4) . . ?
C4 C5 C6 116.0(5) . . ?
C4 C5 C10 122.4(4) . . ?
C6 C5 C10 121.6(5) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C15 110.3(4) . . ?
C9 C13 C14 112.5(4) . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.3(4) . . ?
C4 C9 C8 116.6(5) . . ?
C4 C9 C13 122.1(4) . . ?
C8 C9 C13 121.4(4) . . ?
C17 C22 H22 107.3 . . ?
C17 C22 C23 113.3(4) . . ?
C17 C22 C24 110.3(4) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 110.9(4) . . ?
C24 C22 H22 107.3 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 C27 113.5(4) . . ?
C21 C25 C26 112.0(4) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 109.3(5) . . ?
C26 C25 H25 107.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 112.1(4) . . ?
C5 C10 C12 110.3(4) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 110.4(4) . . ?
C12 C10 H10 108.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N2 C16 C21 C20 -178.4(4) . . . . ?
N2 C16 C21 C25 5.0(7) . . . . ?
N2 C16 C17 C18 178.6(4) . . . . ?
N2 C16 C17 C22 0.0(7) . . . . ?
N2 C3 C2 N1 0.7(6) . . . . ?
N1 C4 C5 C6 175.2(4) . . . . ?
N1 C4 C5 C10 -2.6(7) . . . . ?
N1 C4 C9 C8 -176.1(4) . . . . ?
N1 C4 C9 C13 4.7(7) . . . . ?
C16 N2 C3 C2 174.8(4) . . . . ?
C16 N2 C1 N1 -174.9(4) . . . . ?
C16 C21 C20 C19 -0.4(8) . . . . ?
C16 C21 C25 C27 -154.6(5) . . . . ?
C16 C21 C25 C26 81.0(6) . . . . ?
C16 C17 C22 C23 -148.5(5) . . . . ?
C16 C17 C22 C24 86.4(6) . . . . ?
C21 C16 C17 C18 -1.0(8) . . . . ?
C21 C16 C17 C22 -179.6(5) . . . . ?
C3 N2 C16 C21 -100.8(6) . . . . ?
C3 N2 C16 C17 79.6(6) . . . . ?
C3 N2 C1 N1 0.9(5) . . . . ?
C18 C17 C22 C23 33.0(7) . . . . ?
C18 C17 C22 C24 -92.0(6) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C1 N2 C16 C21 74.3(6) . . . . ?
C1 N2 C16 C17 -105.3(5) . . . . ?
C1 N2 C3 C2 -1.0(6) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
C1 N1 C4 C5 97.9(6) . . . . ?
C1 N1 C4 C9 -85.8(6) . . . . ?
C17 C16 C21 C20 1.2(8) . . . . ?
C17 C16 C21 C25 -175.4(5) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C2 N1 C1 N2 -0.4(5) . . . . ?
C2 N1 C4 C5 -90.6(6) . . . . ?
C2 N1 C4 C9 85.8(6) . . . . ?
C4 N1 C1 N2 172.3(4) . . . . ?
C4 N1 C2 C3 -173.0(4) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C4 C5 C10 C11 -134.5(5) . . . . ?
C4 C5 C10 C12 102.0(5) . . . . ?
C5 C4 C9 C8 0.0(7) . . . . ?
C5 C4 C9 C13 -179.2(4) . . . . ?
C19 C18 C17 C16 0.1(7) . . . . ?
C19 C18 C17 C22 178.7(5) . . . . ?
C20 C21 C25 C27 29.0(7) . . . . ?
C20 C21 C25 C26 -95.3(6) . . . . ?
C8 C7 C6 C5 1.2(8) . . . . ?
C9 C4 C5 C6 -0.9(7) . . . . ?
C9 C4 C5 C10 -178.7(5) . . . . ?
C9 C8 C7 C6 -2.1(8) . . . . ?
C7 C8 C9 C4 1.5(7) . . . . ?
C7 C8 C9 C13 -179.3(5) . . . . ?
C25 C21 C20 C19 176.1(5) . . . . ?
C15 C13 C9 C4 100.7(5) . . . . ?
C15 C13 C9 C8 -78.5(6) . . . . ?
C6 C5 C10 C11 47.8(6) . . . . ?
C6 C5 C10 C12 -75.7(6) . . . . ?
C10 C5 C6 C7 178.1(5) . . . . ?
C14 C13 C9 C4 -135.8(5) . . . . ?
C14 C13 C9 C8 45.1(6) . . . . ?

_olex2_date_sample_data_collection 2020-06-24
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM49
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.348
####################################################################### 
# 
# 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_nt212
_database_code_depnum_ccdc_archive 'CCDC 2015492'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H30 Cl2 N2 Pt S, C H Cl3'
_chemical_formula_sum            'C18 H31 Cl5 N2 Pt S'
_chemical_formula_weight         679.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H30 Cl2 N2 Pt S'
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.76940(10)
_cell_length_b                   19.3085(2)
_cell_length_c                   20.1949(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4979.21(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10877
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7620
_cell_measurement_theta_min      4.3540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.317
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -9 1 0.0311
-3 -11 3 0.0345
-8 5 0 0.0689
3 12 -3 0.0447
3 -2 12 0.0381
-3 7 10 0.0423
-3 1 -12 0.0125

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.052
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
5.6013 -9.1415 1.4642 0.0013 0.0091 1.0000
-3.1152 -11.3554 2.5443 0.2109 0.8828 0.4198
-7.6735 4.7363 -0.4150 0.0985 0.4081 -0.9076
2.6961 11.5947 -2.5630 -0.2053 -0.8594 -0.4682
2.7117 -1.6375 12.2646 0.8820 -0.2106 0.4215
-3.0326 7.2914 9.5248 0.7859 -0.1888 -0.5888
-2.5132 1.2709 -12.4168 -0.8975 0.2144 -0.3853

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.919
_diffrn_reflns_theta_min         4.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  34.00   1.00    1.00    --  -41.68  77.00   0.00  108
  2  ω   -122.00  -1.00   1.00    1.00    --  -41.68 -19.00  30.00  121
  3  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00 -30.00   77
  4  ω    103.00 178.00   1.00    2.00    --  106.01  77.00 -30.00   75
  5  ω     23.00 107.00   1.00    2.00    --  106.01 -94.00  60.00   84
  6  ω     30.00 139.00   1.00    2.00    --  106.01 -77.00 120.00  109
  7  ω     53.00 178.00   1.00    2.00    --  106.01  15.00  60.00  125
  8  ω   -115.00 -25.00   1.00    1.00    --  -41.68 -57.00-180.00   90
  9  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -90.00  101
;
_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      -0.0153353000
_diffrn_orient_matrix_UB_12      0.0025814000
_diffrn_orient_matrix_UB_13      0.0756522000
_diffrn_orient_matrix_UB_21      -0.0868958000
_diffrn_orient_matrix_UB_22      -0.0550932000
_diffrn_orient_matrix_UB_23      -0.0053175000
_diffrn_orient_matrix_UB_31      0.0822503000
_diffrn_orient_matrix_UB_32      -0.0576302000
_diffrn_orient_matrix_UB_33      0.0084854000
_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                4279
_reflns_number_total             4934
_reflns_odcompleteness_completeness 99.66
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.813
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+0.9474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0575
_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.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16B,H16A), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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 0.49479(2) 0.51560(2) 0.62705(2) 0.00989(5) Uani 1 1 d . . . . .
Cl1 Cl 0.53774(6) 0.40640(4) 0.66639(4) 0.01634(15) Uani 1 1 d . . . . .
Cl2 Cl 0.65441(6) 0.51862(4) 0.56906(4) 0.01775(16) Uani 1 1 d . . . . .
S1 S 0.44695(6) 0.62204(4) 0.59020(4) 0.01327(15) Uani 1 1 d . . . . .
N1 N 0.2803(2) 0.47131(13) 0.67263(12) 0.0123(5) Uani 1 1 d . . . . .
N2 N 0.3455(2) 0.55010(13) 0.73585(12) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.3149(3) 0.61246(18) 0.55923(18) 0.0258(8) Uani 1 1 d . . . . .
H1A H 0.312873 0.574974 0.526536 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.292525 0.655818 0.538351 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.267730 0.601384 0.596015 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.5089(3) 0.6399(2) 0.51195(18) 0.0311(9) Uani 1 1 d . . . . .
H2A H 0.584189 0.646641 0.518745 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.478579 0.682000 0.492718 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.497581 0.600879 0.481782 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.3653(3) 0.51219(16) 0.68128(15) 0.0136(6) Uani 1 1 d . . . . .
C4 C 0.2491(2) 0.53268(18) 0.76194(15) 0.0171(7) Uani 1 1 d . . . . .
H4 H 0.217397 0.551887 0.800340 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2087(3) 0.48338(17) 0.72262(16) 0.0173(7) Uani 1 1 d . . . . .
H5 H 0.143028 0.460948 0.728147 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2665(3) 0.41925(16) 0.62000(14) 0.0140(6) Uani 1 1 d . . . . .
H6 H 0.329623 0.420674 0.590747 0.017 Uiso 1 1 calc R . . . .
C7 C 0.2590(3) 0.34696(18) 0.65012(16) 0.0203(7) Uani 1 1 d . . . . .
H7A H 0.200088 0.345392 0.681934 0.024 Uiso 1 1 calc R . . . .
H7B H 0.324319 0.336424 0.674548 0.024 Uiso 1 1 calc R . . . .
C8 C 0.2420(3) 0.29258(17) 0.59601(16) 0.0222(7) Uani 1 1 d . . . . .
H8A H 0.304918 0.290375 0.567446 0.027 Uiso 1 1 calc R . . . .
H8B H 0.232506 0.246572 0.616806 0.027 Uiso 1 1 calc R . . . .
C9 C 0.1469(3) 0.30917(18) 0.55372(16) 0.0224(7) Uani 1 1 d . . . . .
H9A H 0.082905 0.306468 0.581234 0.027 Uiso 1 1 calc R . . . .
H9B H 0.140759 0.274531 0.517787 0.027 Uiso 1 1 calc R . . . .
C10 C 0.1560(3) 0.38145(18) 0.52376(15) 0.0193(7) Uani 1 1 d . . . . .
H10A H 0.091884 0.391959 0.498071 0.023 Uiso 1 1 calc R . . . .
H10B H 0.216346 0.382863 0.493026 0.023 Uiso 1 1 calc R . . . .
C11 C 0.1706(3) 0.43621(17) 0.57781(15) 0.0179(7) Uani 1 1 d . . . . .
H11A H 0.179560 0.482337 0.557171 0.022 Uiso 1 1 calc R . . . .
H11B H 0.107507 0.437759 0.606252 0.022 Uiso 1 1 calc R . . . .
C12 C 0.4173(3) 0.60184(17) 0.76482(15) 0.0160(7) Uani 1 1 d . . . . .
H12 H 0.480752 0.604177 0.735929 0.019 Uiso 1 1 calc R . . . .
C13 C 0.4532(3) 0.58022(18) 0.83406(16) 0.0201(7) Uani 1 1 d . . . . .
H13A H 0.487953 0.534456 0.831927 0.024 Uiso 1 1 calc R . . . .
H13B H 0.391822 0.576285 0.863802 0.024 Uiso 1 1 calc R . . . .
C14 C 0.5295(3) 0.6342(2) 0.86132(18) 0.0272(8) Uani 1 1 d . . . . .
H14A H 0.549502 0.621506 0.907093 0.033 Uiso 1 1 calc R . . . .
H14B H 0.593839 0.634469 0.833955 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4814(3) 0.7065(2) 0.86136(19) 0.0311(9) Uani 1 1 d . . . . .
H15A H 0.421819 0.707704 0.892714 0.037 Uiso 1 1 calc R . . . .
H15B H 0.534221 0.740460 0.876613 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4433(3) 0.72669(19) 0.79267(18) 0.0321(9) Uani 1 1 d . . . . .
H16B H 0.504132 0.730874 0.762522 0.039 Uiso 1 1 calc R . . . .
H16A H 0.408384 0.772401 0.794896 0.039 Uiso 1 1 calc R . . . .
C17 C 0.3669(3) 0.67329(18) 0.76497(17) 0.0242(8) Uani 1 1 d . . . . .
H17A H 0.302679 0.672446 0.792380 0.029 Uiso 1 1 calc R . . . .
H17B H 0.346939 0.686244 0.719259 0.029 Uiso 1 1 calc R . . . .
Cl3 Cl 0.28742(10) 0.29127(6) 0.90065(6) 0.0519(3) Uani 1 1 d . . . . .
Cl4 Cl 0.39850(7) 0.38015(5) 0.80928(4) 0.02681(19) Uani 1 1 d . . . . .
Cl5 Cl 0.38710(7) 0.41618(6) 0.94752(4) 0.0310(2) Uani 1 1 d . . . . .
C18 C 0.3199(3) 0.3774(2) 0.88077(16) 0.0247(8) Uani 1 1 d . . . . .
H18 H 0.253992 0.403827 0.872252 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3189(7) . ?
Pt1 Cl2 2.3515(8) . ?
Pt1 S1 2.2696(8) . ?
Pt1 C3 1.985(3) . ?
S1 C1 1.808(4) . ?
S1 C2 1.801(3) . ?
N1 C3 1.353(4) . ?
N1 C5 1.382(4) . ?
N1 C6 1.473(4) . ?
N2 C3 1.347(4) . ?
N2 C4 1.381(4) . ?
N2 C12 1.477(4) . ?
C4 C5 1.343(5) . ?
C6 C7 1.526(4) . ?
C6 C11 1.527(4) . ?
C7 C8 1.531(4) . ?
C8 C9 1.518(5) . ?
C9 C10 1.525(5) . ?
C10 C11 1.531(4) . ?
C12 C13 1.530(4) . ?
C12 C17 1.522(5) . ?
C13 C14 1.530(5) . ?
C14 C15 1.524(6) . ?
C15 C16 1.521(5) . ?
C16 C17 1.525(5) . ?
Cl3 C18 1.760(4) . ?
Cl4 C18 1.759(4) . ?
Cl5 C18 1.765(4) . ?

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
Cl1 Pt1 Cl2 89.32(3) . . ?
S1 Pt1 Cl1 177.94(3) . . ?
S1 Pt1 Cl2 92.72(3) . . ?
C3 Pt1 Cl1 88.74(9) . . ?
C3 Pt1 Cl2 176.34(9) . . ?
C3 Pt1 S1 89.24(9) . . ?
C1 S1 Pt1 105.77(12) . . ?
C2 S1 Pt1 110.08(13) . . ?
C2 S1 C1 97.21(18) . . ?
C3 N1 C5 109.8(3) . . ?
C3 N1 C6 125.9(3) . . ?
C5 N1 C6 124.2(3) . . ?
C3 N2 C4 110.3(3) . . ?
C3 N2 C12 125.1(3) . . ?
C4 N2 C12 124.5(3) . . ?
N1 C3 Pt1 128.0(2) . . ?
N2 C3 Pt1 126.2(2) . . ?
N2 C3 N1 105.8(3) . . ?
C5 C4 N2 106.8(3) . . ?
C4 C5 N1 107.3(3) . . ?
N1 C6 C7 110.1(2) . . ?
N1 C6 C11 110.6(3) . . ?
C7 C6 C11 111.6(3) . . ?
C6 C7 C8 110.6(3) . . ?
C9 C8 C7 111.7(3) . . ?
C8 C9 C10 110.8(3) . . ?
C9 C10 C11 111.0(3) . . ?
C6 C11 C10 110.3(3) . . ?
N2 C12 C13 111.3(3) . . ?
N2 C12 C17 110.6(3) . . ?
C17 C12 C13 111.8(3) . . ?
C12 C13 C14 109.5(3) . . ?
C15 C14 C13 111.5(3) . . ?
C16 C15 C14 111.3(3) . . ?
C15 C16 C17 111.4(3) . . ?
C12 C17 C16 110.1(3) . . ?
Cl3 C18 Cl5 109.98(19) . . ?
Cl4 C18 Cl3 110.5(2) . . ?
Cl4 C18 Cl5 109.7(2) . . ?

_olex2_date_sample_data_collection 2019-12-11
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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 1.885
_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_bm18
_database_code_depnum_ccdc_archive 'CCDC 2015490'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BM18
_chemical_formula_moiety         'C23 H30 Cl2 N2 Pt S, C H Cl3'
_chemical_formula_sum            'C24 H31 Cl5 N2 Pt S'
_chemical_formula_weight         751.90
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H30 Cl2 N2 Pt S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0629(2)
_cell_length_b                   15.8461(2)
_cell_length_c                   17.4890(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2788.76(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13967
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.5240
_cell_measurement_theta_min      3.0650
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 22 0 0.0496
-14 4 3 0.0342
-2 -1 -24 0.1054
2 2 24 0.0394
1 22 -3 0.0617
14 -2 -3 0.0620
-1 -22 3 0.0743
-3 11 -21 0.0987
3 -20 11 0.0856
1 -21 -9 0.0763

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Hexane diffusion in chloroform'
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.102
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
-1.9014 22.1260 0.4888 -0.0295 -0.1195 0.9924
-13.9059 3.6292 2.8107 -0.9288 0.2227 0.2962
-2.0936 -0.8846 -24.3739 0.2319 0.9691 0.0842
1.9880 2.0289 24.3171 -0.2327 -0.9720 -0.0325
0.6067 22.1202 -3.2240 0.1899 -0.0444 0.9808
14.0253 -1.9033 -3.0794 0.9485 -0.2273 -0.2204
-1.4198 -22.0059 3.4020 -0.2449 0.0575 -0.9679
-2.8019 10.7080 -21.0881 0.1889 0.7860 0.5886
2.6462 -19.7596 10.5308 -0.0794 -0.3268 -0.9418
1.0154 -20.7153 -9.0421 0.1090 0.4518 -0.8854

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24777
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         2.571
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  35.00   1.00   25.00    --   10.17 -38.00 -90.00   99
  2  ω    -18.00  83.00   1.00   25.00    --   10.17  57.00  90.00  101
  3  ω     27.00  90.00   1.00   25.00    --   10.17-163.00 145.00   63
  4  ω    -83.00 -39.00   1.00   25.00    --  -11.11 -57.00-150.00   44
;
_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      0.0649032000
_diffrn_orient_matrix_UB_12      0.0045806000
_diffrn_orient_matrix_UB_13      -0.0152570000
_diffrn_orient_matrix_UB_21      -0.0253244000
_diffrn_orient_matrix_UB_22      -0.0067527000
_diffrn_orient_matrix_UB_23      -0.0373385000
_diffrn_orient_matrix_UB_31      -0.0106474000
_diffrn_orient_matrix_UB_32      0.0440285000
_diffrn_orient_matrix_UB_33      -0.0041394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                6348
_reflns_number_total             6815
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         1.741
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Flack x determined using 2415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.063
_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)+(0.0217P)²+7.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0627
_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. Restrained distances
 C24A-Cl3A = C24A-Cl4A = C24A-Cl5A
 1.746 with sigma of 0.01
 C24B-Cl3B = C24B-Cl4B = C24B-Cl5B
 1.746 with sigma of 0.01
 Cl3A-Cl4A = Cl3A-Cl5A = Cl4A-Cl5A
 2.9 with sigma of 0.02
 Cl3B-Cl4B = Cl3B-Cl5B = Cl4B-Cl5B
 2.9 with sigma of 0.02
3. Rigid bond restraints
 Cl3A, Cl3B, Cl4A, Cl4B, Cl5A, Cl5B
 with sigma for 1-2 distances of 0.007 and sigma for 1-3 distances of 0.007
4. Uiso/Uaniso restraints and constraints
Cl3A \\sim Cl3B \\sim Cl4A \\sim Cl4B \\sim Cl5A \\sim Cl5B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C24A) = Uanis(C24B)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4B)
Uanis(Cl5A) = Uanis(Cl5B)
5. Others
 Sof(Cl4B)=Sof(Cl3B)=Sof(Cl5B)=Sof(C24B)=Sof(H24B)=1-FVAR(1)
 Sof(C24A)=Sof(H24A)=Sof(Cl4A)=Sof(Cl5A)=Sof(Cl3A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C24A(H24A), C24B(H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C17(H17), C15(H15), C8(H8)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C23(H23A,
 H23B,H23C)
;
_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 0.52986(2) 0.49700(2) 0.78797(2) 0.01510(6) Uani 1 1 d . . . . .
Cl1 Cl 0.35405(15) 0.52410(10) 0.70775(9) 0.0250(3) Uani 1 1 d . . . . .
Cl2 Cl 0.70207(16) 0.46839(10) 0.87058(9) 0.0226(3) Uani 1 1 d . . . . .
S1 S 0.36903(14) 0.49515(12) 0.88554(7) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.7512(5) 0.5728(3) 0.6954(3) 0.0168(11) Uani 1 1 d . . . . .
C1 C 0.6575(5) 0.5117(4) 0.7015(3) 0.0148(11) Uani 1 1 d . . . . .
N2 N 0.6648(5) 0.4677(3) 0.6348(3) 0.0180(10) Uani 1 1 d . . . . .
C6 C 0.7316(6) 0.7800(4) 0.7931(3) 0.0185(12) Uani 1 1 d . . . . .
H6 H 0.675291 0.828061 0.794951 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5889(6) 0.3952(4) 0.6110(3) 0.0171(12) Uani 1 1 d . . . . .
C21 C 0.7274(7) 0.3052(4) 0.7010(4) 0.0272(15) Uani 1 1 d . . . . .
H21A H 0.811554 0.327684 0.681571 0.041 Uiso 1 1 calc R U . . .
H21B H 0.737857 0.245058 0.712722 0.041 Uiso 1 1 calc R U . . .
H21C H 0.702158 0.335635 0.747595 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6937(6) 0.7109(4) 0.7479(3) 0.0166(12) Uani 1 1 d . . . . .
C9 C 0.8961(6) 0.6385(4) 0.7904(4) 0.0200(12) Uani 1 1 d . . . . .
C4 C 0.7790(6) 0.6411(4) 0.7479(3) 0.0161(12) Uani 1 1 d . . . . .
C14 C 0.4938(7) 0.4061(4) 0.5537(3) 0.0211(14) Uani 1 1 d . . . . .
C10 C 0.5698(7) 0.7137(4) 0.7007(3) 0.0218(14) Uani 1 1 d . . . . .
H10A H 0.503022 0.676032 0.723039 0.033 Uiso 1 1 calc R U . . .
H10B H 0.589949 0.695400 0.648450 0.033 Uiso 1 1 calc R U . . .
H10C H 0.535280 0.771514 0.699710 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7622(5) 0.5016(5) 0.5879(3) 0.0212(11) Uani 1 1 d . . . . .
H3 H 0.786350 0.482100 0.538415 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4499(7) 0.2545(4) 0.5588(3) 0.0229(14) Uani 1 1 d . . . . .
C7 C 0.8490(7) 0.7806(4) 0.8354(3) 0.0211(14) Uani 1 1 d . . . . .
C22 C 0.2538(7) 0.4115(4) 0.8641(4) 0.0274(15) Uani 1 1 d . . . . .
H22A H 0.216174 0.420358 0.813058 0.041 Uiso 1 1 calc R U . . .
H22B H 0.182248 0.411409 0.902088 0.041 Uiso 1 1 calc R U . . .
H22C H 0.300411 0.357207 0.865498 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6203(6) 0.3162(4) 0.6412(3) 0.0198(13) Uani 1 1 d . . . . .
C12 C 0.9904(6) 0.5644(4) 0.7869(4) 0.0268(14) Uani 1 1 d . . . . .
H12A H 0.940617 0.511904 0.794474 0.040 Uiso 1 1 calc R U . . .
H12B H 1.057511 0.570076 0.827204 0.040 Uiso 1 1 calc R U . . .
H12C H 1.034174 0.563210 0.736904 0.040 Uiso 1 1 calc R U . . .
C2 C 0.8159(7) 0.5670(4) 0.6255(4) 0.0224(14) Uani 1 1 d . . . . .
H2 H 0.885181 0.602653 0.607677 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5488(7) 0.2467(4) 0.6141(3) 0.0238(14) Uani 1 1 d . . . . .
H17 H 0.568316 0.192327 0.634002 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3688(8) 0.1799(5) 0.5343(4) 0.0351(18) Uani 1 1 d . . . . .
H20A H 0.360997 0.179490 0.478481 0.053 Uiso 1 1 calc R U . . .
H20B H 0.280101 0.183455 0.557182 0.053 Uiso 1 1 calc R U . . .
H20C H 0.412445 0.127829 0.551323 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4261(7) 0.3347(4) 0.5291(4) 0.0248(15) Uani 1 1 d . . . . .
H15 H 0.360781 0.340846 0.490270 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4662(7) 0.4903(4) 0.5179(3) 0.0277(13) Uani 1 1 d . . . . .
H19A H 0.466353 0.534015 0.557505 0.042 Uiso 1 1 calc R U . . .
H19B H 0.379100 0.488922 0.492825 0.042 Uiso 1 1 calc R U . . .
H19C H 0.535008 0.502873 0.479939 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8833(7) 0.8570(4) 0.8834(4) 0.0283(16) Uani 1 1 d . . . . .
H11A H 0.819693 0.902349 0.872931 0.042 Uiso 1 1 calc R U . . .
H11B H 0.973249 0.876184 0.870751 0.042 Uiso 1 1 calc R U . . .
H11C H 0.879282 0.841897 0.937719 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9271(7) 0.7087(4) 0.8344(3) 0.0222(15) Uani 1 1 d . . . . .
H8 H 1.004970 0.707291 0.864997 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4336(8) 0.4561(5) 0.9741(4) 0.0368(19) Uani 1 1 d . . . . .
H23A H 0.480993 0.402991 0.965058 0.055 Uiso 1 1 calc R U . . .
H23B H 0.360134 0.446188 1.009841 0.055 Uiso 1 1 calc R U . . .
H23C H 0.494855 0.497631 0.995988 0.055 Uiso 1 1 calc R U . . .
C24A C 0.3456(9) 0.2223(6) 1.0965(4) 0.033(2) Uani 0.712(3) 1 d D . P A 1
H24A H 0.287540 0.173310 1.110144 0.040 Uiso 0.712(3) 1 calc R U P A 1
Cl4A Cl 0.2581(3) 0.31539(19) 1.1161(2) 0.0479(8) Uani 0.712(3) 1 d D U P A 1
Cl5A Cl 0.4866(3) 0.2194(2) 1.1551(2) 0.0580(9) Uani 0.712(3) 1 d D U P A 1
Cl3A Cl 0.3848(8) 0.2151(3) 1.0007(2) 0.111(2) Uani 0.712(3) 1 d D U P A 1
Cl4B Cl 0.4929(8) 0.2200(5) 1.0179(5) 0.0479(8) Uani 0.288(3) 1 d D U P A 2
Cl3B Cl 0.3533(19) 0.3113(7) 1.1416(6) 0.111(2) Uani 0.288(3) 1 d D U P A 2
Cl5B Cl 0.2153(8) 0.2473(6) 1.0128(5) 0.0580(9) Uani 0.288(3) 1 d D U P A 2
C24B C 0.3499(14) 0.2298(14) 1.0737(9) 0.033(2) Uani 0.288(3) 1 d D . P A 2
H24B H 0.335069 0.175293 1.101128 0.040 Uiso 0.288(3) 1 calc R 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 Cl1 2.2983(15) . ?
Pt1 Cl2 2.3014(16) . ?
Pt1 S1 2.3520(13) . ?
Pt1 C1 1.997(5) . ?
S1 C22 1.800(7) . ?
S1 C23 1.790(7) . ?
N1 C1 1.356(8) . ?
N1 C4 1.448(8) . ?
N1 C2 1.388(8) . ?
C1 N2 1.360(7) . ?
N2 C13 1.442(8) . ?
N2 C3 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(8) . ?
C6 C7 1.393(9) . ?
C13 C14 1.395(9) . ?
C13 C18 1.395(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C18 1.512(9) . ?
C5 C4 1.399(9) . ?
C5 C10 1.496(9) . ?
C9 C4 1.394(9) . ?
C9 C12 1.510(8) . ?
C9 C8 1.388(9) . ?
C14 C15 1.389(9) . ?
C14 C19 1.500(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.342(9) . ?
C16 C17 1.392(10) . ?
C16 C20 1.499(9) . ?
C16 C15 1.395(9) . ?
C7 C11 1.514(9) . ?
C7 C8 1.384(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 C17 1.399(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A H24A 1.0000 . ?
C24A Cl4A 1.752(9) . ?
C24A Cl5A 1.751(9) . ?
C24A Cl3A 1.726(8) . ?
Cl4B Cl5B 2.359(11) 4_557 ?
Cl4B C24B 1.746(12) . ?
Cl3B C24B 1.754(13) . ?
Cl5B C24B 1.745(13) . ?
C24B H24B 1.0000 . ?

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
Cl1 Pt1 Cl2 178.50(6) . . ?
Cl1 Pt1 S1 85.15(5) . . ?
Cl2 Pt1 S1 93.45(5) . . ?
C1 Pt1 Cl1 90.64(16) . . ?
C1 Pt1 Cl2 90.80(16) . . ?
C1 Pt1 S1 173.26(17) . . ?
C22 S1 Pt1 107.5(2) . . ?
C23 S1 Pt1 112.5(3) . . ?
C23 S1 C22 99.2(4) . . ?
C1 N1 C4 128.2(5) . . ?
C1 N1 C2 110.4(5) . . ?
C2 N1 C4 121.2(5) . . ?
N1 C1 Pt1 126.2(4) . . ?
N1 C1 N2 105.0(5) . . ?
N2 C1 Pt1 128.7(4) . . ?
C1 N2 C13 128.8(5) . . ?
C1 N2 C3 110.4(5) . . ?
C3 N2 C13 120.8(5) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C7 C6 C5 122.3(6) . . ?
C14 C13 N2 118.2(5) . . ?
C18 C13 N2 119.0(6) . . ?
C18 C13 C14 122.6(6) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C6 C5 C10 120.9(6) . . ?
C4 C5 C6 116.7(6) . . ?
C4 C5 C10 122.3(5) . . ?
C4 C9 C12 122.2(6) . . ?
C8 C9 C4 117.5(6) . . ?
C8 C9 C12 120.2(6) . . ?
C5 C4 N1 118.2(5) . . ?
C9 C4 N1 118.6(5) . . ?
C9 C4 C5 122.8(6) . . ?
C13 C14 C19 122.5(6) . . ?
C15 C14 C13 117.3(6) . . ?
C15 C14 C19 120.2(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(5) . . ?
C2 C3 H3 126.5 . . ?
C17 C16 C20 121.2(6) . . ?
C17 C16 C15 117.5(6) . . ?
C15 C16 C20 121.3(7) . . ?
C6 C7 C11 119.6(6) . . ?
C8 C7 C6 118.0(6) . . ?
C8 C7 C11 122.4(6) . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C18 C21 121.9(6) . . ?
C13 C18 C17 117.4(6) . . ?
C17 C18 C21 120.7(6) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.1(5) . . ?
C3 C2 H2 126.5 . . ?
C16 C17 C18 122.2(6) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 C16 122.8(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.6(6) . . ?
C7 C8 H8 118.7 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl4A C24A H24A 108.3 . . ?
Cl5A C24A H24A 108.3 . . ?
Cl5A C24A Cl4A 108.3(5) . . ?
Cl3A C24A H24A 108.3 . . ?
Cl3A C24A Cl4A 111.1(5) . . ?
Cl3A C24A Cl5A 112.4(6) . . ?
C24B Cl4B Cl5B 152.8(8) . 4_557 ?
Cl4B C24B Cl3B 115.4(11) . . ?
Cl4B C24B H24B 108.3 . . ?
Cl3B C24B H24B 108.3 . . ?
Cl5B C24B Cl4B 108.3(9) . . ?
Cl5B C24B Cl3B 108.1(11) . . ?
Cl5B C24B H24B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 N2 C13 -4.9(9) . . . . ?
Pt1 C1 N2 C3 176.0(4) . . . . ?
N1 C1 N2 C13 179.1(6) . . . . ?
N1 C1 N2 C3 -0.1(6) . . . . ?
C1 N1 C4 C5 -77.1(8) . . . . ?
C1 N1 C4 C9 109.3(7) . . . . ?
C1 N1 C2 C3 -0.2(7) . . . . ?
C1 N2 C13 C14 108.5(7) . . . . ?
C1 N2 C13 C18 -76.6(8) . . . . ?
C1 N2 C3 C2 0.0(7) . . . . ?
N2 C13 C14 C15 177.1(5) . . . . ?
N2 C13 C14 C19 -1.4(9) . . . . ?
N2 C13 C18 C21 2.9(9) . . . . ?
N2 C13 C18 C17 -177.0(5) . . . . ?
N2 C3 C2 N1 0.1(7) . . . . ?
C6 C5 C4 N1 -173.0(5) . . . . ?
C6 C5 C4 C9 0.3(9) . . . . ?
C6 C7 C8 C9 3.2(9) . . . . ?
C13 N2 C3 C2 -179.3(6) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C13 C18 C17 C16 0.2(9) . . . . ?
C21 C18 C17 C16 -179.8(6) . . . . ?
C5 C6 C7 C11 -179.5(6) . . . . ?
C5 C6 C7 C8 -2.5(9) . . . . ?
C4 N1 C1 Pt1 -1.2(8) . . . . ?
C4 N1 C1 N2 175.0(5) . . . . ?
C4 N1 C2 C3 -175.4(5) . . . . ?
C4 C9 C8 C7 -2.1(9) . . . . ?
C14 C13 C18 C21 177.6(6) . . . . ?
C14 C13 C18 C17 -2.4(9) . . . . ?
C10 C5 C4 N1 5.3(8) . . . . ?
C10 C5 C4 C9 178.6(6) . . . . ?
C3 N2 C13 C14 -72.4(8) . . . . ?
C3 N2 C13 C18 102.5(7) . . . . ?
C7 C6 C5 C4 0.9(9) . . . . ?
C7 C6 C5 C10 -177.5(6) . . . . ?
C18 C13 C14 C15 2.4(9) . . . . ?
C18 C13 C14 C19 -176.1(6) . . . . ?
C12 C9 C4 N1 -3.8(9) . . . . ?
C12 C9 C4 C5 -177.0(6) . . . . ?
C12 C9 C8 C7 175.3(6) . . . . ?
C2 N1 C1 Pt1 -176.0(4) . . . . ?
C2 N1 C1 N2 0.1(6) . . . . ?
C2 N1 C4 C5 97.2(7) . . . . ?
C2 N1 C4 C9 -76.3(7) . . . . ?
C17 C16 C15 C14 -1.8(9) . . . . ?
C20 C16 C17 C18 -176.1(6) . . . . ?
C20 C16 C15 C14 176.1(6) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C19 C14 C15 C16 178.3(6) . . . . ?
C11 C7 C8 C9 -180.0(6) . . . . ?
C8 C9 C4 N1 173.5(5) . . . . ?
C8 C9 C4 C5 0.3(9) . . . . ?
Cl4B Cl5B C24B Cl4B -171.9(13) 4_457 . . . ?
Cl4B Cl5B C24B Cl3B -46(3) 4_457 . . . ?
Cl5B Cl4B C24B Cl3B 10(3) 4_557 . . . ?
Cl5B Cl4B C24B Cl5B 130.9(11) 4_557 . . . ?

_olex2_date_sample_data_collection 2020-05-28
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id BM18
_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.600
####################################################################### 
# 
# 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_nt213
_database_code_depnum_ccdc_archive 'CCDC 2015493'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H62 Cl2 N2 Pt S, 2(C H Cl3)'
_chemical_formula_sum            'C73 H64 Cl8 N2 Pt S'
_chemical_formula_weight         1480.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H58 Cl2 N2 Pt S'
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.2534(2)
_cell_length_b                   19.4975(2)
_cell_length_c                   37.0427(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13183.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15446
_cell_measurement_temperature    100.80(10)
_cell_measurement_theta_max      73.7370
_cell_measurement_theta_min      3.3740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 10 -4 0.0348
-11 0 -6 0.0171
9 -6 9 0.0429
10 4 9 0.0374
9 -1 -14 0.0361
6 -3 -20 0.0358
-7 -5 -16 0.0456
-5 4 21 0.0151
0 0 24 0.0297

_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.053
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
6.4885 10.3967 -3.8396 0.2372 0.6730 0.7006
-11.4167 0.1590 -6.4323 0.0936 0.2623 -0.9604
9.2940 -6.0576 9.4733 -0.2403 -0.6783 0.6944
10.1930 4.1644 9.3799 -0.2392 0.0857 0.9672
9.3748 -1.3707 -14.4714 0.7336 -0.2585 0.6285
5.8172 -3.3256 -19.9723 0.9091 -0.3209 0.2657
-7.2475 -5.1377 -16.3368 0.5692 -0.2021 -0.7970
-5.2036 3.5703 20.5102 -0.9224 0.3257 -0.2078
0.0000 0.0000 24.0001 -0.9824 -0.0630 0.1650

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            53525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.000
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.80(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  38.00   1.00    5.00    --  -41.68  19.00 -60.00  121
  2  ω     27.00  98.00   1.00    5.00    --   41.68-125.00  60.00   71
  3  ω     33.00 112.00   1.00   27.00    --  106.01-125.00  60.00   79
  4  ω     80.00 178.00   1.00   27.00    --  106.01  45.00-150.00   98
  5  ω     33.00 112.00   1.00   27.00    --  106.01-125.00  30.00   79
  6  ω    103.00 178.00   1.00   27.00    --  106.01  77.00-150.00   75
  7  ω    113.00 178.00   1.00   27.00    --  106.01  77.00 -60.00   65
  8  ω     83.00 163.00   1.00   27.00    --  106.01  30.00 -60.00   80
;
_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      0.0148409000
_diffrn_orient_matrix_UB_12      -0.0015674000
_diffrn_orient_matrix_UB_13      -0.0409328000
_diffrn_orient_matrix_UB_21      -0.0204337000
_diffrn_orient_matrix_UB_22      0.0765161000
_diffrn_orient_matrix_UB_23      -0.0026247000
_diffrn_orient_matrix_UB_31      0.0805255000
_diffrn_orient_matrix_UB_32      0.0196675000
_diffrn_orient_matrix_UB_33      0.0068742000
_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                10707
_reflns_number_total             13110
_reflns_odcompleteness_completeness 99.91
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         1.525
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.039
_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)+(0.0460P)²+26.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1043
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C26(H26), C45(H45), C59(H59), C72(H72), C73(H73)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C25(H25A,H25B,H25C), C58(H58A,H58B,H58C)
;
_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 0.39363(2) 0.55193(2) 0.43423(2) 0.01881(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26913(5) 0.56455(5) 0.44345(3) 0.02506(19) Uani 1 1 d . . . . .
Cl2 Cl 0.51813(5) 0.54030(5) 0.42494(3) 0.02565(19) Uani 1 1 d . . . . .
S1 S 0.40954(6) 0.48537(5) 0.48605(3) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.41711(17) 0.68311(16) 0.39289(8) 0.0164(6) Uani 1 1 d . . . . .
N2 N 0.35017(17) 0.61304(15) 0.36210(8) 0.0161(6) Uani 1 1 d . . . . .
C1 C 0.4466(3) 0.4031(2) 0.47421(14) 0.0356(10) Uani 1 1 d . . . . .
H1A H 0.410577 0.377434 0.459991 0.053 Uiso 1 1 calc GR . . . .
H1B H 0.458250 0.377448 0.496249 0.053 Uiso 1 1 calc GR . . . .
H1C H 0.491343 0.409368 0.459941 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.3246(3) 0.4585(3) 0.50628(13) 0.0400(11) Uani 1 1 d . . . . .
H2A H 0.297786 0.498869 0.514919 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.334853 0.427891 0.526630 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.294960 0.434267 0.488306 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.3883(2) 0.6183(2) 0.39361(10) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.3968(2) 0.7166(2) 0.36150(10) 0.0196(7) Uani 1 1 d . . . . .
H4 H 0.409322 0.762231 0.354965 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3565(2) 0.67318(19) 0.34216(10) 0.0198(7) Uani 1 1 d . . . . .
H5 H 0.335829 0.681695 0.319042 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4681(2) 0.71058(19) 0.41925(10) 0.0178(7) Uani 1 1 d . . . . .
C7 C 0.4437(2) 0.72598(19) 0.45423(10) 0.0196(7) Uani 1 1 d . . . . .
C8 C 0.4943(2) 0.7490(2) 0.47935(10) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.478303 0.759156 0.503164 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5683(2) 0.7578(2) 0.47064(11) 0.0232(8) Uani 1 1 d . . . . .
C10 C 0.5897(2) 0.7463(2) 0.43510(11) 0.0234(8) Uani 1 1 d . . . . .
H10 H 0.639259 0.754203 0.428540 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5409(2) 0.7238(2) 0.40886(10) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.5646(2) 0.7220(2) 0.36943(10) 0.0211(7) Uani 1 1 d . . . . .
H12 H 0.533469 0.686650 0.357272 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5487(2) 0.7899(2) 0.35080(11) 0.0240(8) Uani 1 1 d . . . . .
C14 C 0.5412(2) 0.7915(3) 0.31339(12) 0.0313(9) Uani 1 1 d . . . . .
H14 H 0.547005 0.750407 0.299946 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5255(3) 0.8524(3) 0.29537(13) 0.0400(11) Uani 1 1 d . . . . .
H15 H 0.521273 0.852443 0.269807 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5160(3) 0.9130(3) 0.31437(15) 0.0407(11) Uani 1 1 d . . . . .
H16 H 0.505212 0.954488 0.302035 0.049 Uiso 1 1 calc R . . . .
C17 C 0.5225(3) 0.9121(2) 0.35163(15) 0.0408(11) Uani 1 1 d . . . . .
H17 H 0.515639 0.953194 0.364977 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5389(3) 0.8512(2) 0.36970(12) 0.0323(9) Uani 1 1 d . . . . .
H18 H 0.543566 0.851480 0.395241 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6445(2) 0.6988(2) 0.36478(11) 0.0274(9) Uani 1 1 d . . . . .
C20 C 0.6965(2) 0.7397(3) 0.34804(12) 0.0352(10) Uani 1 1 d . . . . .
H20 H 0.683657 0.784702 0.340574 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7673(3) 0.7156(4) 0.34201(14) 0.0472(14) Uani 1 1 d . . . . .
H21 H 0.802718 0.744193 0.330799 0.057 Uiso 1 1 calc R . . . .
C22 C 0.7853(3) 0.6504(4) 0.35238(14) 0.0486(15) Uani 1 1 d . . . . .
H22 H 0.832888 0.633152 0.347312 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7344(3) 0.6085(3) 0.37045(15) 0.0469(14) Uani 1 1 d . . . . .
H23 H 0.747876 0.564012 0.378576 0.056 Uiso 1 1 calc R . . . .
C24 C 0.6637(2) 0.6334(3) 0.37620(13) 0.0345(10) Uani 1 1 d . . . . .
H24 H 0.628525 0.605390 0.388011 0.041 Uiso 1 1 calc R . . . .
C25 C 0.6232(3) 0.7795(3) 0.49872(12) 0.0331(10) Uani 1 1 d . . . . .
H25A H 0.641223 0.738952 0.511580 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.599697 0.810774 0.515893 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.664278 0.802868 0.486973 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.3619(2) 0.7222(2) 0.46322(10) 0.0201(7) Uani 1 1 d . . . . .
H26 H 0.343059 0.678502 0.452513 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3480(2) 0.7182(2) 0.50372(11) 0.0226(8) Uani 1 1 d . . . . .
C28 C 0.3165(2) 0.7705(2) 0.52370(11) 0.0294(9) Uani 1 1 d . . . . .
H28 H 0.301915 0.811696 0.512056 0.035 Uiso 1 1 calc R . . . .
C29 C 0.3059(3) 0.7631(3) 0.56090(12) 0.0372(11) Uani 1 1 d . . . . .
H29 H 0.284416 0.799339 0.574370 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3265(3) 0.7036(3) 0.57806(12) 0.0385(11) Uani 1 1 d . . . . .
H30 H 0.319424 0.698877 0.603347 0.046 Uiso 1 1 calc R . . . .
C31 C 0.3572(3) 0.6507(3) 0.55856(13) 0.0383(11) Uani 1 1 d . . . . .
H31 H 0.371530 0.609502 0.570277 0.046 Uiso 1 1 calc R . . . .
C32 C 0.3671(3) 0.6584(2) 0.52178(12) 0.0304(9) Uani 1 1 d . . . . .
H32 H 0.387663 0.621484 0.508415 0.037 Uiso 1 1 calc R . . . .
C33 C 0.3208(2) 0.7805(2) 0.44495(10) 0.0236(8) Uani 1 1 d . . . . .
C34 C 0.3487(3) 0.8467(2) 0.44264(12) 0.0305(9) Uani 1 1 d . . . . .
H34 H 0.396983 0.856060 0.450900 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3067(3) 0.8989(3) 0.42841(13) 0.0370(10) Uani 1 1 d . . . . .
H35 H 0.325937 0.944104 0.427366 0.044 Uiso 1 1 calc R . . . .
C36 C 0.2366(3) 0.8859(3) 0.41557(13) 0.0399(12) Uani 1 1 d . . . . .
H36 H 0.207623 0.922332 0.406252 0.048 Uiso 1 1 calc R . . . .
C37 C 0.2091(3) 0.8203(3) 0.41639(13) 0.0383(11) Uani 1 1 d . . . . .
H37 H 0.161724 0.811006 0.406939 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2510(2) 0.7671(2) 0.43116(11) 0.0278(9) Uani 1 1 d . . . . .
H38 H 0.231941 0.721735 0.431808 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3100(2) 0.55267(19) 0.35096(9) 0.0183(7) Uani 1 1 d . . . . .
C40 C 0.3483(2) 0.4931(2) 0.34142(10) 0.0195(7) Uani 1 1 d . . . . .
C41 C 0.3085(2) 0.4351(2) 0.33167(11) 0.0235(8) Uani 1 1 d . . . . .
H41 H 0.334028 0.394552 0.325081 0.028 Uiso 1 1 calc R . . . .
C42 C 0.2322(2) 0.4351(2) 0.33130(12) 0.0258(8) Uani 1 1 d . . . . .
C43 C 0.1961(2) 0.4954(2) 0.33920(11) 0.0235(8) Uani 1 1 d . . . . .
H43 H 0.144047 0.496085 0.338336 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2333(2) 0.55547(19) 0.34843(10) 0.0190(7) Uani 1 1 d . . . . .
C45 C 0.1913(2) 0.62321(19) 0.35169(10) 0.0200(7) Uani 1 1 d . . . . .
H45 H 0.218587 0.652504 0.369315 0.024 Uiso 1 1 calc R . . . .
C46 C 0.1910(2) 0.6614(2) 0.31551(10) 0.0205(7) Uani 1 1 d . . . . .
C47 C 0.2196(2) 0.6334(2) 0.28373(11) 0.0243(8) Uani 1 1 d . . . . .
H47 H 0.237747 0.587716 0.283785 0.029 Uiso 1 1 calc R . . . .
C48 C 0.2216(2) 0.6717(2) 0.25202(11) 0.0272(9) Uani 1 1 d . . . . .
H48 H 0.242924 0.652667 0.230862 0.033 Uiso 1 1 calc R . . . .
C49 C 0.1929(3) 0.7370(2) 0.25119(12) 0.0314(9) Uani 1 1 d . . . . .
H49 H 0.194189 0.762887 0.229479 0.038 Uiso 1 1 calc R . . . .
C50 C 0.1624(3) 0.7646(2) 0.28197(12) 0.0315(9) Uani 1 1 d . . . . .
H50 H 0.141328 0.809151 0.281265 0.038 Uiso 1 1 calc R . . . .
C51 C 0.1622(2) 0.7275(2) 0.31404(11) 0.0269(8) Uani 1 1 d . . . . .
H51 H 0.142266 0.747565 0.335239 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1135(2) 0.6148(2) 0.36611(11) 0.0216(8) Uani 1 1 d . . . . .
C53 C 0.0992(2) 0.6216(3) 0.40272(12) 0.0307(9) Uani 1 1 d . . . . .
H53 H 0.138250 0.631136 0.418934 0.037 Uiso 1 1 calc R . . . .
C54 C 0.0280(3) 0.6147(3) 0.41594(13) 0.0401(11) Uani 1 1 d . . . . .
H54 H 0.018849 0.619608 0.441048 0.048 Uiso 1 1 calc R . . . .
C55 C -0.0292(3) 0.6007(3) 0.39261(13) 0.0342(10) Uani 1 1 d . . . . .
H55 H -0.077770 0.596610 0.401556 0.041 Uiso 1 1 calc R . . . .
C56 C -0.0151(2) 0.5927(2) 0.35600(12) 0.0266(8) Uani 1 1 d . . . . .
H56 H -0.054015 0.582095 0.339906 0.032 Uiso 1 1 calc R . . . .
C57 C 0.0555(2) 0.6001(2) 0.34293(11) 0.0236(8) Uani 1 1 d . . . . .
H57 H 0.064505 0.595182 0.317810 0.028 Uiso 1 1 calc R . . . .
C58 C 0.1907(3) 0.3696(2) 0.32352(15) 0.0355(10) Uani 1 1 d . . . . .
H58A H 0.203324 0.334918 0.341633 0.053 Uiso 1 1 calc GR . . . .
H58B H 0.203880 0.352708 0.299459 0.053 Uiso 1 1 calc GR . . . .
H58C H 0.137892 0.378663 0.324409 0.053 Uiso 1 1 calc GR . . . .
C59 C 0.4321(2) 0.49275(19) 0.34001(10) 0.0204(7) Uani 1 1 d . . . . .
H59 H 0.449062 0.514530 0.362981 0.024 Uiso 1 1 calc R . . . .
C60 C 0.4642(2) 0.4203(2) 0.33976(12) 0.0243(8) Uani 1 1 d . . . . .
C61 C 0.4912(3) 0.3897(2) 0.30856(13) 0.0353(10) Uani 1 1 d . . . . .
H61 H 0.489980 0.413861 0.286303 0.042 Uiso 1 1 calc R . . . .
C62 C 0.5201(3) 0.3232(3) 0.30992(17) 0.0458(13) Uani 1 1 d . . . . .
H62 H 0.538163 0.302301 0.288535 0.055 Uiso 1 1 calc R . . . .
C63 C 0.5225(3) 0.2879(2) 0.34232(17) 0.0425(12) Uani 1 1 d . . . . .
H63 H 0.542123 0.242760 0.343176 0.051 Uiso 1 1 calc R . . . .
C64 C 0.4962(3) 0.3184(3) 0.37341(15) 0.0379(11) Uani 1 1 d . . . . .
H64 H 0.497650 0.294206 0.395676 0.045 Uiso 1 1 calc R . . . .
C65 C 0.4676(2) 0.3844(2) 0.37210(13) 0.0300(9) Uani 1 1 d . . . . .
H65 H 0.450183 0.405216 0.393623 0.036 Uiso 1 1 calc R . . . .
C66 C 0.4614(2) 0.5373(2) 0.30962(11) 0.0239(8) Uani 1 1 d . . . . .
C67 C 0.5309(3) 0.5658(2) 0.31405(13) 0.0324(10) Uani 1 1 d . . . . .
H67 H 0.557940 0.556401 0.335397 0.039 Uiso 1 1 calc R . . . .
C68 C 0.5610(3) 0.6076(3) 0.28769(14) 0.0415(12) Uani 1 1 d . . . . .
H68 H 0.608345 0.626825 0.291012 0.050 Uiso 1 1 calc R . . . .
C69 C 0.5224(3) 0.6212(3) 0.25699(15) 0.0477(14) Uani 1 1 d . . . . .
H69 H 0.542784 0.650523 0.239128 0.057 Uiso 1 1 calc R . . . .
C70 C 0.4533(4) 0.5924(3) 0.25161(14) 0.0472(13) Uani 1 1 d . . . . .
H70 H 0.427000 0.601687 0.230033 0.057 Uiso 1 1 calc R . . . .
C71 C 0.4229(3) 0.5498(2) 0.27793(12) 0.0339(10) Uani 1 1 d . . . . .
H71 H 0.376184 0.529530 0.274214 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.36436(9) 0.94454(7) 0.52532(5) 0.0612(4) Uani 1 1 d . . . . .
Cl4 Cl 0.31990(12) 1.06068(12) 0.56810(7) 0.0887(7) Uani 1 1 d . . . . .
Cl5 Cl 0.45820(10) 1.06253(9) 0.53114(6) 0.0736(5) Uani 1 1 d . . . . .
C72 C 0.3670(4) 1.0346(3) 0.5297(2) 0.0599(16) Uani 1 1 d . . . . .
H72 H 0.342777 1.055392 0.508054 0.072 Uiso 1 1 calc R . . . .
Cl6 Cl 0.69045(13) 0.96290(17) 0.31021(12) 0.1325(13) Uani 1 1 d . . . . .
Cl7 Cl 0.82604(12) 0.92628(12) 0.34292(6) 0.0841(6) Uani 1 1 d . . . . .
Cl8 Cl 0.8200(2) 0.94439(17) 0.26591(7) 0.1164(9) Uani 1 1 d . . . . .
C73 C 0.7853(5) 0.9713(4) 0.3076(2) 0.074(2) Uani 1 1 d . . . . .
H73 H 0.797581 1.020949 0.310595 0.089 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3113(9) . ?
Pt1 Cl2 2.3096(9) . ?
Pt1 S1 2.3353(9) . ?
Pt1 C3 1.988(4) . ?
S1 C1 1.796(5) . ?
S1 C2 1.799(5) . ?
N1 C3 1.368(5) . ?
N1 C4 1.384(5) . ?
N1 C6 1.451(5) . ?
N2 C3 1.363(5) . ?
N2 C5 1.391(5) . ?
N2 C39 1.446(5) . ?
C4 C5 1.331(6) . ?
C6 C7 1.403(5) . ?
C6 C11 1.409(6) . ?
C7 C8 1.386(6) . ?
C7 C26 1.531(5) . ?
C8 C9 1.400(6) . ?
C9 C10 1.391(6) . ?
C9 C25 1.504(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.524(5) . ?
C12 C13 1.521(6) . ?
C12 C19 1.535(5) . ?
C13 C14 1.393(6) . ?
C13 C18 1.397(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.386(8) . ?
C16 C17 1.385(8) . ?
C17 C18 1.395(7) . ?
C19 C20 1.385(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.393(7) . ?
C21 C22 1.368(10) . ?
C22 C23 1.407(9) . ?
C23 C24 1.394(7) . ?
C26 C27 1.524(5) . ?
C26 C33 1.520(5) . ?
C27 C28 1.384(6) . ?
C27 C32 1.390(6) . ?
C28 C29 1.399(6) . ?
C29 C30 1.375(8) . ?
C30 C31 1.378(7) . ?
C31 C32 1.382(6) . ?
C33 C34 1.392(6) . ?
C33 C38 1.397(6) . ?
C34 C35 1.378(7) . ?
C35 C36 1.389(8) . ?
C36 C37 1.375(8) . ?
C37 C38 1.400(7) . ?
C39 C40 1.401(5) . ?
C39 C44 1.405(5) . ?
C40 C41 1.391(6) . ?
C40 C59 1.530(5) . ?
C41 C42 1.393(6) . ?
C42 C43 1.380(6) . ?
C42 C58 1.513(6) . ?
C43 C44 1.397(6) . ?
C44 C45 1.531(5) . ?
C45 C46 1.533(5) . ?
C45 C52 1.526(5) . ?
C46 C47 1.399(6) . ?
C46 C51 1.393(6) . ?
C47 C48 1.393(6) . ?
C48 C49 1.377(7) . ?
C49 C50 1.379(7) . ?
C50 C51 1.391(6) . ?
C52 C53 1.387(6) . ?
C52 C57 1.393(6) . ?
C53 C54 1.395(6) . ?
C54 C55 1.383(7) . ?
C55 C56 1.389(7) . ?
C56 C57 1.385(6) . ?
C59 C60 1.529(5) . ?
C59 C66 1.519(5) . ?
C60 C61 1.391(6) . ?
C60 C65 1.390(6) . ?
C61 C62 1.400(7) . ?
C62 C63 1.385(9) . ?
C63 C64 1.382(8) . ?
C64 C65 1.389(7) . ?
C66 C67 1.394(6) . ?
C66 C71 1.390(7) . ?
C67 C68 1.386(7) . ?
C68 C69 1.363(9) . ?
C69 C70 1.396(9) . ?
C70 C71 1.396(7) . ?
Cl3 C72 1.764(6) . ?
Cl4 C72 1.739(8) . ?
Cl5 C72 1.753(7) . ?
Cl6 C73 1.742(9) . ?
Cl7 C73 1.743(8) . ?
Cl8 C73 1.749(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
Cl1 Pt1 S1 93.44(3) . . ?
Cl2 Pt1 Cl1 179.52(4) . . ?
Cl2 Pt1 S1 86.88(3) . . ?
C3 Pt1 Cl1 89.67(11) . . ?
C3 Pt1 Cl2 89.97(11) . . ?
C3 Pt1 S1 172.09(11) . . ?
C1 S1 Pt1 110.04(16) . . ?
C1 S1 C2 99.6(3) . . ?
C2 S1 Pt1 113.37(16) . . ?
C3 N1 C4 110.4(3) . . ?
C3 N1 C6 125.0(3) . . ?
C4 N1 C6 124.3(3) . . ?
C3 N2 C5 110.4(3) . . ?
C3 N2 C39 124.4(3) . . ?
C5 N2 C39 125.2(3) . . ?
N1 C3 Pt1 126.7(3) . . ?
N2 C3 Pt1 128.6(3) . . ?
N2 C3 N1 104.5(3) . . ?
C5 C4 N1 107.5(3) . . ?
C4 C5 N2 107.2(3) . . ?
C7 C6 N1 119.8(3) . . ?
C7 C6 C11 120.9(3) . . ?
C11 C6 N1 119.3(3) . . ?
C6 C7 C26 120.0(3) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C26 121.3(3) . . ?
C7 C8 C9 121.9(4) . . ?
C8 C9 C25 121.1(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C25 120.9(4) . . ?
C11 C10 C9 122.3(4) . . ?
C6 C11 C12 121.7(3) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C19 112.5(3) . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 C19 112.7(3) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C18 117.8(4) . . ?
C18 C13 C12 122.8(4) . . ?
C15 C14 C13 121.2(5) . . ?
C16 C15 C14 120.6(4) . . ?
C17 C16 C15 119.0(5) . . ?
C16 C17 C18 120.5(5) . . ?
C17 C18 C13 121.0(4) . . ?
C20 C19 C12 122.1(4) . . ?
C20 C19 C24 119.4(4) . . ?
C24 C19 C12 118.4(4) . . ?
C19 C20 C21 120.9(5) . . ?
C22 C21 C20 119.4(5) . . ?
C21 C22 C23 120.9(5) . . ?
C24 C23 C22 118.8(6) . . ?
C19 C24 C23 120.5(5) . . ?
C27 C26 C7 112.3(3) . . ?
C33 C26 C7 110.3(3) . . ?
C33 C26 C27 113.2(3) . . ?
C28 C27 C26 124.0(4) . . ?
C28 C27 C32 117.7(4) . . ?
C32 C27 C26 118.3(4) . . ?
C27 C28 C29 120.5(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 120.0(4) . . ?
C30 C31 C32 119.3(5) . . ?
C31 C32 C27 122.1(4) . . ?
C34 C33 C26 122.7(4) . . ?
C34 C33 C38 119.0(4) . . ?
C38 C33 C26 118.2(4) . . ?
C35 C34 C33 120.3(5) . . ?
C34 C35 C36 120.6(5) . . ?
C37 C36 C35 119.9(4) . . ?
C36 C37 C38 119.9(4) . . ?
C33 C38 C37 120.2(4) . . ?
C40 C39 N2 119.6(3) . . ?
C40 C39 C44 120.8(4) . . ?
C44 C39 N2 119.5(3) . . ?
C39 C40 C59 120.7(3) . . ?
C41 C40 C39 118.6(4) . . ?
C41 C40 C59 120.7(3) . . ?
C40 C41 C42 121.7(4) . . ?
C41 C42 C58 120.2(4) . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 C58 121.4(4) . . ?
C42 C43 C44 122.3(4) . . ?
C39 C44 C45 121.8(3) . . ?
C43 C44 C39 118.0(4) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 110.6(3) . . ?
C52 C45 C44 113.6(3) . . ?
C52 C45 C46 110.7(3) . . ?
C47 C46 C45 123.0(4) . . ?
C51 C46 C45 119.0(3) . . ?
C51 C46 C47 118.0(4) . . ?
C48 C47 C46 120.7(4) . . ?
C49 C48 C47 120.3(4) . . ?
C48 C49 C50 119.8(4) . . ?
C49 C50 C51 120.2(4) . . ?
C50 C51 C46 120.9(4) . . ?
C53 C52 C45 120.5(4) . . ?
C53 C52 C57 118.6(4) . . ?
C57 C52 C45 120.9(4) . . ?
C52 C53 C54 120.6(4) . . ?
C55 C54 C53 120.2(4) . . ?
C54 C55 C56 119.5(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C52 120.9(4) . . ?
C60 C59 C40 112.8(3) . . ?
C66 C59 C40 112.0(3) . . ?
C66 C59 C60 112.9(3) . . ?
C61 C60 C59 122.5(4) . . ?
C65 C60 C59 118.6(4) . . ?
C65 C60 C61 118.9(4) . . ?
C60 C61 C62 120.1(5) . . ?
C63 C62 C61 120.3(5) . . ?
C64 C63 C62 119.8(4) . . ?
C63 C64 C65 120.0(5) . . ?
C64 C65 C60 121.0(5) . . ?
C67 C66 C59 117.4(4) . . ?
C71 C66 C59 123.3(4) . . ?
C71 C66 C67 119.3(4) . . ?
C68 C67 C66 120.8(5) . . ?
C69 C68 C67 119.8(5) . . ?
C68 C69 C70 120.5(5) . . ?
C71 C70 C69 120.0(5) . . ?
C66 C71 C70 119.6(5) . . ?
Cl4 C72 Cl3 110.6(4) . . ?
Cl4 C72 Cl5 110.7(4) . . ?
Cl5 C72 Cl3 109.7(4) . . ?
Cl6 C73 Cl7 109.6(5) . . ?
Cl6 C73 Cl8 112.4(5) . . ?
Cl7 C73 Cl8 110.9(5) . . ?

_olex2_date_sample_data_collection 2019-12-11
_olex2_exptl_crystal_mounting_method 'Mounted on a nylon loop'
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# 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_fn022
_database_code_depnum_ccdc_archive 'CCDC 2015494'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H42 Cl2 N2 Pt S'
_chemical_formula_sum            'C29 H42 Cl2 N2 Pt S'
_chemical_formula_weight         716.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H42 Cl2 N2 Pt S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.25390(10)
_cell_length_b                   17.7182(2)
_cell_length_c                   10.16940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2928.68(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38032
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.2620
_cell_measurement_theta_min      2.6050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
19 7 -7 0.1234
-20 3 7 0.0476
2 -9 13 0.0650
17 13 -6 0.1266
14 -18 -3 0.0480
10 -23 -1 0.0582
-19 8 6 0.0387
12 14 -9 0.1189
-7 -13 -11 0.1041
-15 -18 -3 0.0986
-1 20 8 0.0693
-9 12 11 0.0499
-5 24 1 0.0435
-16 17 -3 0.0459
-22 6 2 0.0397
-16 4 -10 0.0807

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.096
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
18.9901 6.9998 -7.0103 0.1150 -0.2683 -0.9587
-19.9936 3.0011 7.0157 -0.2218 0.6087 0.7715
2.0060 -8.9984 12.9965 0.7984 0.1207 0.5540
16.9887 13.0006 -6.0060 0.0634 -0.0109 -0.9960
14.0019 -18.0020 -3.0182 0.3788 -0.8811 -0.1326
10.0055 -23.0022 -1.0176 0.4096 -0.9219 0.1629
-18.9960 8.0015 6.0172 -0.2849 0.7244 0.5999
11.9890 14.0000 -9.0027 -0.2394 -0.0121 -0.9617
-6.9958 -13.0036 -11.0033 -0.6616 -0.7035 0.1422
-14.9897 -18.0027 -2.9991 -0.4328 -0.4858 0.7535
-1.0052 20.0035 8.0114 0.2275 0.9392 -0.1469
-8.9991 12.0031 11.0133 0.2217 0.8889 0.3685
-5.0073 24.0024 1.0148 -0.2775 0.8864 -0.3375
-16.0025 17.0007 -2.9819 -0.7368 0.6716 0.0221
-21.9954 6.0004 2.0176 -0.5597 0.5640 0.6061
-15.9993 3.9981 -9.9892 -0.9958 0.0088 0.0794

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            94758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.701
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  24.00   1.00    6.00    --  -11.03 -85.00 153.00   60
  2  ω    -83.00  18.00   1.00    6.00    --  -11.03 -61.00 -95.00  101
  3  ω    -65.00 -20.00   1.00    6.00    --  -11.03 121.00 129.36   45
  4  ω    -20.00  30.00   1.00    6.00    --  -11.03 -99.00 -30.00   50
  5  ω    -85.00  13.00   1.00    6.00    --  -11.03 -38.00-120.00   98
  6  ω    -91.00  30.00   1.00    6.00    --  -11.03 -19.00 -30.00  121
  7  ω    -79.00 -34.00   1.00    6.00    --  -11.03 144.00  35.56   45
  8  ω     35.00  99.00   1.00    6.00    --   10.17 178.00-120.00   64
  9  ω    -86.00 -38.00   1.00    6.00    --  -11.03 153.00 156.49   48
 10  ω    -20.00  30.00   1.00    6.00    --  -11.03 -99.00  60.00   50
 11  ω    -83.00 -36.00   1.00    6.00    --  -11.03 149.00 -96.49   47
 12  ω    -36.00  63.00   1.00    6.00    --  -11.03  38.00  60.00   99
 13  ω    -39.00  62.00   1.00    6.00    --  -11.03  57.00 -30.00  101
 14  ω    -66.00 -41.00   1.00    6.00    --   10.17 -77.00 150.00   25
 15  ω    -64.00  35.00   1.00    6.00    --   10.17 -38.00 -90.00   99
 16  ω    -88.00 -40.00   1.00    6.00    --  -11.03 156.00-150.24   48
 17  ω    -86.00 -38.00   1.00    6.00    --  -11.03 153.00 -47.05   48
 18  ω    -20.00  30.00   1.00    6.00    --  -11.03 -99.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280286000
_diffrn_orient_matrix_UB_12      -0.0078974000
_diffrn_orient_matrix_UB_13      0.0516391000
_diffrn_orient_matrix_UB_21      -0.0136133000
_diffrn_orient_matrix_UB_22      0.0326542000
_diffrn_orient_matrix_UB_23      0.0339973000
_diffrn_orient_matrix_UB_31      -0.0305442000
_diffrn_orient_matrix_UB_32      -0.0217958000
_diffrn_orient_matrix_UB_33      0.0322514000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3654
_reflns_number_total             4184
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         2.663
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0088P)²+43.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1043
_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
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.49012(2) 0.2500 0.46856(3) 0.02440(9) Uani 1 2 d S T P . .
Cl1 Cl 0.40745(15) 0.2500 0.6485(3) 0.0889(14) Uani 1 2 d S T P . .
Cl2 Cl 0.57057(17) 0.2500 0.2830(2) 0.0761(11) Uani 1 2 d S T P . .
S1 S 0.37064(19) 0.2500 0.3397(4) 0.0816(12) Uani 1 2 d S T P . .
N1 N 0.6393(3) 0.3115(4) 0.6075(5) 0.0371(12) Uani 1 1 d . . . . .
C1 C 0.5940(5) 0.2500 0.5715(8) 0.0290(17) Uani 1 2 d S T P . .
C2 C 0.7135(4) 0.2870(5) 0.6634(7) 0.0506(18) Uani 1 1 d . . . . .
H2 H 0.7563 0.3185 0.6957 0.061 Uiso 1 1 calc R . . . .
C3 C 0.6140(4) 0.3889(4) 0.6061(7) 0.0425(16) Uani 1 1 d . . . . .
C4 C 0.6405(5) 0.4373(5) 0.5043(7) 0.0517(19) Uani 1 1 d . . . . .
C5 C 0.6161(5) 0.5118(5) 0.5112(9) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.6327 0.5455 0.4435 0.074 Uiso 1 1 calc R . . . .
C6 C 0.5696(6) 0.5385(5) 0.6104(8) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.5533 0.5900 0.6108 0.073 Uiso 1 1 calc R . . . .
C7 C 0.5454(5) 0.4911(5) 0.7120(8) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.5136 0.5107 0.7825 0.067 Uiso 1 1 calc R . . . .
C8 C 0.5670(5) 0.4153(4) 0.7117(7) 0.0442(16) Uani 1 1 d . . . . .
C9 C 0.5423(5) 0.3654(5) 0.8261(8) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.5403 0.3124 0.7925 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6062(8) 0.3676(6) 0.9339(9) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.6603 0.3554 0.8970 0.125 Uiso 1 1 calc GR . . . .
H10B H 0.5920 0.3307 1.0019 0.125 Uiso 1 1 calc GR . . . .
H10C H 0.6077 0.4183 0.9727 0.125 Uiso 1 1 calc GR . . . .
C11 C 0.4575(7) 0.3834(6) 0.8814(11) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.4596 0.4315 0.9288 0.127 Uiso 1 1 calc GR . . . .
H11B H 0.4407 0.3432 0.9418 0.127 Uiso 1 1 calc GR . . . .
H11C H 0.4178 0.3870 0.8092 0.127 Uiso 1 1 calc GR . . . .
C12 C 0.6974(6) 0.4082(7) 0.3970(9) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.6981 0.3518 0.3997 0.084 Uiso 1 1 calc R . . . .
C13 C 0.6699(9) 0.4341(8) 0.2591(10) 0.105(4) Uani 1 1 d . . . . .
H13A H 0.6129 0.4183 0.2438 0.158 Uiso 1 1 calc GR . . . .
H13B H 0.7057 0.4113 0.1925 0.158 Uiso 1 1 calc GR . . . .
H13C H 0.6736 0.4893 0.2534 0.158 Uiso 1 1 calc GR . . . .
C14 C 0.7847(7) 0.4380(9) 0.4246(14) 0.124(5) Uani 1 1 d . . . . .
H14A H 0.8086 0.4104 0.4988 0.186 Uiso 1 1 calc GR . . . .
H14B H 0.7820 0.4919 0.4460 0.186 Uiso 1 1 calc GR . . . .
H14C H 0.8191 0.4308 0.3464 0.186 Uiso 1 1 calc GR . . . .
C15 C 0.2864(7) 0.2868(8) 0.4034(16) 0.045(3) Uani 0.5 1 d . . . . .
H15A H 0.2777 0.2663 0.4918 0.067 Uiso 0.5 1 calc GR . . . .
H15B H 0.2391 0.2743 0.3477 0.067 Uiso 0.5 1 calc GR . . . .
H15C H 0.2923 0.3418 0.4087 0.067 Uiso 0.5 1 calc GR . . . .
C16 C 0.3814(9) 0.2791(8) 0.1833(13) 0.043(3) Uani 0.5 1 d . . . . .
H16A H 0.4011 0.3314 0.1824 0.064 Uiso 0.5 1 calc GR . . . .
H16B H 0.3281 0.2763 0.1384 0.064 Uiso 0.5 1 calc GR . . . .
H16C H 0.4212 0.2467 0.1380 0.064 Uiso 0.5 1 calc GR . . . .


_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 Cl1 2.271(3) . ?
Pt1 Cl2 2.296(3) . ?
Pt1 S1 2.343(3) . ?
Pt1 C1 1.987(8) . ?
S1 C15 1.650(13) 7_565 ?
S1 C15 1.650(13) . ?
S1 C16 1.681(14) 7_565 ?
S1 C16 1.681(14) . ?
N1 C1 1.365(7) . ?
N1 C2 1.402(8) . ?
N1 C3 1.433(10) . ?
C1 N1 1.365(7) 7_565 ?
C2 C2 1.312(17) 7_565 ?
C2 H2 0.9500 . ?
C3 C4 1.412(10) . ?
C3 C8 1.398(10) . ?
C4 C5 1.380(13) . ?
C4 C12 1.520(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.346(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(11) . ?
C8 C9 1.516(10) . ?
C9 H9 1.0000 . ?
C9 C10 1.511(13) . ?
C9 C11 1.521(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.542(14) . ?
C12 C14 1.540(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 178.43(9) . . ?
Cl1 Pt1 S1 87.72(12) . . ?
Cl2 Pt1 S1 90.71(12) . . ?
C1 Pt1 Cl1 94.5(2) . . ?
C1 Pt1 Cl2 87.1(2) . . ?
C1 Pt1 S1 177.8(2) . . ?
C15 S1 Pt1 117.9(6) . . ?
C15 S1 Pt1 117.9(6) 7_565 . ?
C15 S1 C15 46.6(10) 7_565 . ?
C15 S1 C16 109.7(7) . . ?
C15 S1 C16 125.4(7) 7_565 . ?
C15 S1 C16 109.7(7) 7_565 7_565 ?
C15 S1 C16 125.4(7) . 7_565 ?
C16 S1 Pt1 116.3(5) . . ?
C16 S1 Pt1 116.3(5) 7_565 . ?
C1 N1 C2 109.0(6) . . ?
C1 N1 C3 127.4(5) . . ?
C2 N1 C3 123.2(6) . . ?
N1 C1 Pt1 126.8(4) 7_565 . ?
N1 C1 Pt1 126.8(4) . . ?
N1 C1 N1 105.9(7) . 7_565 ?
N1 C2 H2 126.0 . . ?
C2 C2 N1 108.0(4) 7_565 . ?
C2 C2 H2 126.0 7_565 . ?
C4 C3 N1 120.0(7) . . ?
C8 C3 N1 118.0(6) . . ?
C8 C3 C4 121.8(8) . . ?
C3 C4 C12 120.5(8) . . ?
C5 C4 C3 117.0(8) . . ?
C5 C4 C12 122.4(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(8) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(9) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(9) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 122.6(7) . . ?
C7 C8 C3 117.6(7) . . ?
C7 C8 C9 119.7(7) . . ?
C8 C9 H9 107.1 . . ?
C8 C9 C11 113.7(8) . . ?
C10 C9 C8 111.1(7) . . ?
C10 C9 H9 107.1 . . ?
C10 C9 C11 110.4(8) . . ?
C11 C9 H9 107.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 109.1 . . ?
C4 C12 C13 112.1(9) . . ?
C4 C12 C14 108.3(9) . . ?
C13 C12 H12 109.1 . . ?
C14 C12 H12 109.1 . . ?
C14 C12 C13 109.3(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.839

