# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1997195'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-15T21:40:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H12 Pt1 S8'
_chemical_formula_sum            'C21 H20 Cl3 N O4 Pt0.50 S5'
_chemical_formula_weight         714.57
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8814(4)
_cell_length_b                   12.1332(4)
_cell_length_c                   12.3986(5)
_cell_angle_alpha                90.2050(10)
_cell_angle_beta                 113.0050(10)
_cell_angle_gamma                109.1680(10)
_cell_volume                     1277.47(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7787
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.4
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             710

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.869

#----------------------------- Remark ------------------------------------#
# SADABS output:                                                          #
# Estimated minimum and maximum transmission:  0.6267  0.7456             #
# The ratio of these values is more reliable than their absolute values!  #
#-------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.030204
_diffrn_orient_matrix_ub_12      0.018271
_diffrn_orient_matrix_ub_13      -0.067848
_diffrn_orient_matrix_ub_21      -0.102934
_diffrn_orient_matrix_ub_22      0.009685
_diffrn_orient_matrix_ub_23      -0.046192
_diffrn_orient_matrix_ub_31      0.048577
_diffrn_orient_matrix_ub_32      0.085821
_diffrn_orient_matrix_ub_33      0.033491
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_number            19611
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             5787
_reflns_number_gt                5510
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.0798P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5787
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C1 C 0.9302(3) 0.6361(2) 0.9665(2) 0.0155(6) Uani 1 1 d . . . . .
C2 C 0.7610(3) 0.6610(2) 0.7574(2) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.9078(4) 0.7357(2) 0.7821(2) 0.0196(6) Uani 1 1 d . . . . .
C4 C 0.6193(4) 0.6471(3) 0.6458(3) 0.0255(7) Uani 1 1 d . . . . .
H4A H 0.6515 0.6905 0.59 0.038 Uiso 1 1 calc R U . . .
H4B H 0.55 0.6768 0.663 0.038 Uiso 1 1 calc R U . . .
H4C H 0.5654 0.565 0.6125 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9554(4) 0.8188(3) 0.7030(3) 0.0276(7) Uani 1 1 d . . . . .
H5A H 0.9167 0.776 0.6253 0.041 Uiso 1 1 calc R U . . .
H5B H 1.0681 0.8539 0.7352 0.041 Uiso 1 1 calc R U . . .
H5C H 0.9117 0.8796 0.6978 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9803(3) 0.5987(2) 1.0769(2) 0.0159(6) Uani 1 1 d . . . . .
C7 C 1.1360(3) 0.5787(2) 1.2924(2) 0.0180(6) Uani 1 1 d . . . . .
C8 C 0.9867(3) 0.5053(2) 1.2635(2) 0.0176(6) Uani 1 1 d . . . . .
C9 C 1.2739(3) 0.6071(3) 1.4099(2) 0.0238(7) Uani 1 1 d . . . . .
H9A H 1.2856 0.678 1.4529 0.036 Uiso 1 1 calc R U . . .
H9B H 1.3675 0.6184 1.3979 0.036 Uiso 1 1 calc R U . . .
H9C H 1.2571 0.5432 1.4542 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9262(4) 0.4289(3) 1.3412(3) 0.0236(7) Uani 1 1 d . . . . .
H10A H 1.0134 0.4257 1.4102 0.035 Uiso 1 1 calc R U . . .
H10B H 0.8627 0.3507 1.2983 0.035 Uiso 1 1 calc R U . . .
H10C H 0.8638 0.4612 1.3649 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6712(3) 0.8327(2) 0.9344(2) 0.0186(6) Uani 1 1 d . . . . .
H11 H 0.644 0.8591 0.8613 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5550(3) 0.7454(3) 0.9572(3) 0.0225(7) Uani 1 1 d . . . . .
H12 H 0.4526 0.7137 0.8988 0.027 Uiso 1 1 calc R U . . .
O1 O 1.1173(2) 0.97001(16) 1.16341(16) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.5920(3) 0.7070(2) 1.0645(2) 0.0191(6) Uani 1 1 d . . . . .
H13 H 0.5148 0.6493 1.0793 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7483(3) 0.7549(2) 1.1539(2) 0.0157(6) Uani 1 1 d . . . . .
C15 C 0.8592(3) 0.8401(2) 1.1235(2) 0.0133(6) Uani 1 1 d . . . . .
C16 C 1.0215(3) 0.8924(2) 1.2016(2) 0.0162(6) Uani 1 1 d . . . . .
C17 C 1.0691(3) 0.8601(2) 1.3129(2) 0.0194(6) Uani 1 1 d . . . . .
H17 H 1.174 0.8932 1.3667 0.023 Uiso 1 1 calc R U . . .
C18 C 0.9604(3) 0.7778(2) 1.3452(2) 0.0176(6) Uani 1 1 d . . . . .
H18 H 0.9954 0.7574 1.4209 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8035(3) 0.7255(2) 1.2700(2) 0.0150(6) Uani 1 1 d . . . . .
N1 N 0.8173(3) 0.87771(19) 1.01422(19) 0.0150(5) Uani 1 1 d . . . . .
C20 C 0.5934(4) 0.9334(3) 1.2822(3) 0.0275(7) Uani 1 1 d . . . . .
H20 H 0.5592 0.8484 1.2575 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4786(4) 0.9529(3) 1.3218(3) 0.0323(8) Uani 1 1 d . . . . .
H21A H 0.4703 0.9047 1.3828 0.039 Uiso 1 1 calc R U . . .
H21B H 0.3759 0.9271 1.2554 0.039 Uiso 1 1 calc R U . . .
S1 S 0.73714(8) 0.57797(6) 0.86679(6) 0.01815(15) Uani 1 1 d . . . . .
S2 S 1.05261(9) 0.73985(6) 0.91992(6) 0.01999(16) Uani 1 1 d . . . . .
S3 S 1.17197(8) 0.65304(6) 1.18048(6) 0.01770(15) Uani 1 1 d . . . . .
S4 S 0.84983(8) 0.49972(6) 1.12113(6) 0.01856(15) Uani 1 1 d . . . . .
S5 S 0.67219(8) 0.62195(6) 1.31772(6) 0.01700(15) Uani 1 1 d . . . . .
Pt1 Pt 1 1 1 0.01478(6) Uani 1 2 d S . P . .
Cl1 Cl 0.59750(11) 1.00474(8) 1.15677(7) 0.0377(2) Uani 1 1 d . . . . .
Cl2 Cl 0.78496(10) 0.97871(7) 1.39926(7) 0.03452(19) Uani 1 1 d . . . . .
Cl3 Cl 0.53046(12) 1.10282(8) 1.37846(7) 0.0418(2) Uani 1 1 d . . . . .
O2 O 0.7658(2) 0.61902(18) 1.44080(17) 0.0252(5) Uani 1 1 d . . . . .
O3 O 0.6143(2) 0.51044(16) 1.24097(17) 0.0216(4) Uani 1 1 d . . . . .
O4 O 0.5476(2) 0.66720(17) 1.30226(18) 0.0239(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.395(4) . ?
C1 S2 1.712(3) . ?
C1 S1 1.712(3) . ?
C2 C3 1.345(4) . ?
C2 C4 1.495(4) . ?
C2 S1 1.736(3) . ?
C3 C5 1.502(4) . ?
C3 S2 1.735(3) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 S3 1.716(3) . ?
C6 S4 1.717(3) . ?
C7 C8 1.349(4) . ?
C7 C9 1.494(4) . ?
C7 S3 1.747(3) . ?
C8 C10 1.496(4) . ?
C8 S4 1.738(3) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 N1 1.312(4) . ?
C11 C12 1.406(4) . ?
C11 H11 0.93 . ?
C12 C13 1.363(4) . ?
C12 H12 0.93 . ?
O1 C16 1.332(3) . ?
O1 Pt1 2.0067(19) . ?
C13 C14 1.421(4) . ?
C13 H13 0.93 . ?
C14 C15 1.412(4) . ?
C14 C19 1.419(4) . ?
C15 N1 1.380(3) . ?
C15 C16 1.423(4) . ?
C16 C17 1.377(4) . ?
C17 C18 1.395(4) . ?
C17 H17 0.93 . ?
C18 C19 1.377(4) . ?
C18 H18 0.93 . ?
C19 S5 1.774(3) . ?
N1 Pt1 1.996(2) . ?
C20 C21 1.481(4) . ?
C20 Cl2 1.777(3) . ?
C20 Cl1 1.790(3) . ?
C20 H20 0.98 . ?
C21 Cl3 1.778(3) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
S5 O2 1.451(2) . ?
S5 O4 1.454(2) . ?
S5 O3 1.456(2) . ?
Pt1 N1 1.996(2) 2_777 ?
Pt1 O1 2.0068(19) 2_777 ?

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
C6 C1 S2 123.8(2) . . ?
C6 C1 S1 120.8(2) . . ?
S2 C1 S1 115.35(16) . . ?
C3 C2 C4 125.0(3) . . ?
C3 C2 S1 116.4(2) . . ?
C4 C2 S1 118.6(2) . . ?
C2 C3 C5 125.7(3) . . ?
C2 C3 S2 116.7(2) . . ?
C5 C3 S2 117.6(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 S3 123.2(2) . . ?
C1 C6 S4 121.5(2) . . ?
S3 C6 S4 115.25(16) . . ?
C8 C7 C9 127.9(3) . . ?
C8 C7 S3 116.3(2) . . ?
C9 C7 S3 115.8(2) . . ?
C7 C8 C10 126.9(3) . . ?
C7 C8 S4 116.5(2) . . ?
C10 C8 S4 116.6(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 121.4(3) . . ?
N1 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C16 O1 Pt1 111.82(17) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C19 117.1(2) . . ?
C15 C14 C13 116.4(2) . . ?
C19 C14 C13 126.5(2) . . ?
N1 C15 C14 121.9(2) . . ?
N1 C15 C16 115.1(2) . . ?
C14 C15 C16 123.0(2) . . ?
O1 C16 C17 124.2(3) . . ?
O1 C16 C15 118.3(2) . . ?
C17 C16 C15 117.5(2) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 S5 120.2(2) . . ?
C14 C19 S5 120.5(2) . . ?
C11 N1 C15 120.0(2) . . ?
C11 N1 Pt1 127.97(19) . . ?
C15 N1 Pt1 112.04(18) . . ?
C21 C20 Cl2 111.6(2) . . ?
C21 C20 Cl1 111.8(2) . . ?
Cl2 C20 Cl1 110.71(17) . . ?
C21 C20 H20 107.5 . . ?
Cl2 C20 H20 107.5 . . ?
Cl1 C20 H20 107.5 . . ?
C20 C21 Cl3 113.3(2) . . ?
C20 C21 H21A 108.9 . . ?
Cl3 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
Cl3 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C1 S1 C2 95.88(14) . . ?
C1 S2 C3 95.75(14) . . ?
C6 S3 C7 95.84(14) . . ?
C6 S4 C8 96.01(13) . . ?
O2 S5 O4 113.21(12) . . ?
O2 S5 O3 113.32(12) . . ?
O4 S5 O3 112.20(12) . . ?
O2 S5 C19 105.34(13) . . ?
O4 S5 C19 105.88(12) . . ?
O3 S5 C19 106.06(12) . . ?
N1 Pt1 N1 180 2_777 . ?
N1 Pt1 O1 97.38(8) 2_777 . ?
N1 Pt1 O1 82.62(8) . . ?
N1 Pt1 O1 82.62(8) 2_777 2_777 ?
N1 Pt1 O1 97.38(8) . 2_777 ?
O1 Pt1 O1 180 . 2_777 ?

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
C4 C2 C3 C5 0.5(5) . . . . ?
S1 C2 C3 C5 -177.9(2) . . . . ?
C4 C2 C3 S2 177.9(2) . . . . ?
S1 C2 C3 S2 -0.5(3) . . . . ?
S2 C1 C6 S3 0.2(3) . . . . ?
S1 C1 C6 S3 179.82(14) . . . . ?
S2 C1 C6 S4 176.66(14) . . . . ?
S1 C1 C6 S4 -3.8(3) . . . . ?
C9 C7 C8 C10 -4.1(5) . . . . ?
S3 C7 C8 C10 177.9(2) . . . . ?
C9 C7 C8 S4 175.4(2) . . . . ?
S3 C7 C8 S4 -2.6(3) . . . . ?
N1 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 C19 178.7(3) . . . . ?
C19 C14 C15 N1 -178.1(2) . . . . ?
C13 C14 C15 N1 2.0(4) . . . . ?
C19 C14 C15 C16 2.7(4) . . . . ?
C13 C14 C15 C16 -177.2(2) . . . . ?
Pt1 O1 C16 C17 -176.6(2) . . . . ?
Pt1 O1 C16 C15 2.7(3) . . . . ?
N1 C15 C16 O1 -0.8(3) . . . . ?
C14 C15 C16 O1 178.5(2) . . . . ?
N1 C15 C16 C17 178.5(2) . . . . ?
C14 C15 C16 C17 -2.2(4) . . . . ?
O1 C16 C17 C18 -179.9(2) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C17 C18 C19 S5 -179.8(2) . . . . ?
C15 C14 C19 C18 -1.7(4) . . . . ?
C13 C14 C19 C18 178.1(3) . . . . ?
C15 C14 C19 S5 178.52(19) . . . . ?
C13 C14 C19 S5 -1.6(4) . . . . ?
C12 C11 N1 C15 -0.5(4) . . . . ?
C12 C11 N1 Pt1 179.2(2) . . . . ?
C14 C15 N1 C11 -1.1(4) . . . . ?
C16 C15 N1 C11 178.2(2) . . . . ?
C14 C15 N1 Pt1 179.17(19) . . . . ?
C16 C15 N1 Pt1 -1.6(3) . . . . ?
Cl2 C20 C21 Cl3 58.6(3) . . . . ?
Cl1 C20 C21 Cl3 -66.0(3) . . . . ?
C6 C1 S1 C2 179.9(2) . . . . ?
S2 C1 S1 C2 -0.51(17) . . . . ?
C3 C2 S1 C1 0.6(2) . . . . ?
C4 C2 S1 C1 -177.9(2) . . . . ?
C6 C1 S2 C3 179.9(2) . . . . ?
S1 C1 S2 C3 0.31(17) . . . . ?
C2 C3 S2 C1 0.1(2) . . . . ?
C5 C3 S2 C1 177.7(2) . . . . ?
C1 C6 S3 C7 174.2(2) . . . . ?
S4 C6 S3 C7 -2.39(17) . . . . ?
C8 C7 S3 C6 3.0(2) . . . . ?
C9 C7 S3 C6 -175.3(2) . . . . ?
C1 C6 S4 C8 -175.4(2) . . . . ?
S3 C6 S4 C8 1.30(17) . . . . ?
C7 C8 S4 C6 0.8(2) . . . . ?
C10 C8 S4 C6 -179.6(2) . . . . ?
C18 C19 S5 O2 3.5(3) . . . . ?
C14 C19 S5 O2 -176.8(2) . . . . ?
C18 C19 S5 O4 123.7(2) . . . . ?
C14 C19 S5 O4 -56.6(2) . . . . ?
C18 C19 S5 O3 -116.9(2) . . . . ?
C14 C19 S5 O3 62.8(2) . . . . ?

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1997196'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-15T21:49:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H12 Pt1 S8'
_chemical_formula_sum            'C24 H23 N O4 Pt0.50 S7'
_chemical_formula_weight         711.4
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.6764(15)
_cell_length_b                   9.9976(6)
_cell_length_c                   12.7217(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.900(3)
_cell_angle_gamma                90
_cell_volume                     2694.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7787
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.4
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.968

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.6342  0.7456                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.030204
_diffrn_orient_matrix_ub_12      0.018271
_diffrn_orient_matrix_ub_13      -0.067848
_diffrn_orient_matrix_ub_21      -0.102934
_diffrn_orient_matrix_ub_22      0.009685
_diffrn_orient_matrix_ub_23      -0.046192
_diffrn_orient_matrix_ub_31      0.048577
_diffrn_orient_matrix_ub_32      0.085821
_diffrn_orient_matrix_ub_33      0.033491
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_number            11442
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3259
_reflns_number_gt                3056
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+6.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3259
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.47244(19) 0 0.0128(4) 0.0222(10) Uani 1 2 d S T P . .
C2 C 0.37338(14) 0.0675(3) 0.0512(3) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.32673(16) 0.1584(3) 0.0744(3) 0.0399(10) Uani 1 1 d . . . . .
H3A H 0.2947 0.1057 0.0879 0.06 Uiso 1 1 calc R U . . .
H3B H 0.3075 0.2156 0.0107 0.06 Uiso 1 1 calc R U . . .
H3C H 0.3481 0.212 0.1396 0.06 Uiso 1 1 calc R U . . .
C4 C 0.5245(2) 0 0.3125(5) 0.0442(16) Uani 1 2 d S T P . .
C5 C 0.42738(15) 0.0674(3) 0.3636(4) 0.0469(12) Uani 1 1 d . . . . .
C6 C 0.38041(16) 0.1535(4) 0.3908(4) 0.0520(12) Uani 1 1 d . . . . .
H6A H 0.3384 0.1292 0.343 0.078 Uiso 1 1 calc R U . . .
H6B H 0.3879 0.2457 0.3788 0.078 Uiso 1 1 calc R U . . .
H6C H 0.3849 0.1405 0.4681 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5785(2) 0 0.2889(5) 0.0429(15) Uani 1 2 d S T P . .
C8 C 0.68271(15) 0.0675(3) 0.2637(3) 0.0379(10) Uani 1 1 d . . . . .
C9 C 0.73377(16) 0.1575(3) 0.2579(3) 0.0448(11) Uani 1 1 d . . . . .
H9A H 0.7687 0.1048 0.256 0.067 Uiso 1 1 calc R U . . .
H9B H 0.7474 0.2146 0.3229 0.067 Uiso 1 1 calc R U . . .
H9C H 0.7181 0.2113 0.1912 0.067 Uiso 1 1 calc R U . . .
C10 C -0.04115(18) 0 0.2499(4) 0.0223(9) Uani 1 2 d S T P . .
H10 H -0.0825 0 0.248 0.027 Uiso 1 2 calc R U P . .
C11 C -0.0298(2) 0 0.1491(4) 0.0271(10) Uani 1 2 d S T P . .
H11 H -0.0635 0 0.0808 0.033 Uiso 1 2 calc R U P . .
C12 C 0.03115(19) 0 0.1504(4) 0.0243(10) Uani 1 2 d S T P . .
H12 H 0.0386 0 0.0831 0.029 Uiso 1 2 calc R U P . .
C13 C 0.08236(18) 0 0.2541(4) 0.0179(9) Uani 1 2 d S T P . .
C14 C 0.14769(18) 0 0.2678(4) 0.0164(8) Uani 1 2 d S T P . .
C15 C -0.19198(18) 0 0.6254(4) 0.0208(9) Uani 1 2 d S T P . .
H15 H -0.2344 0 0.617 0.025 Uiso 1 2 calc R U P . .
C16 C -0.17643(19) 0 0.5288(4) 0.0226(9) Uani 1 2 d S T P . .
H16 H -0.2083 0 0.4583 0.027 Uiso 1 2 calc R U P . .
C17 C -0.11405(19) 0 0.5370(4) 0.0187(9) Uani 1 2 d S T P . .
C18 C 0.06727(17) 0 0.3524(4) 0.0169(9) Uani 1 2 d S T P . .
N1 N 0.00564(15) 0 0.3476(3) 0.0165(7) Uani 1 2 d S T P . .
O1 O -0.09481(13) 0 0.4497(2) 0.0214(6) Uani 1 2 d S T P . .
O2 O 0.24037(12) 0 0.1966(2) 0.0228(7) Uani 1 2 d S T P . .
O3 O 0.14516(9) 0.1203(2) 0.08577(18) 0.0243(5) Uani 1 1 d . . . . .
S1 S 0.43561(4) 0.14453(7) 0.02563(7) 0.02513(19) Uani 1 1 d . . . . .
S2 S 0.48685(4) 0.14640(8) 0.32960(10) 0.0489(3) Uani 1 1 d . . . . .
S3 S 0.61582(4) 0.14674(8) 0.27353(10) 0.0461(3) Uani 1 1 d . . . . .
S4 S 0.17174(4) 0 0.14933(9) 0.0164(2) Uani 1 2 d S T P . .
Pt1 Pt 0 0 0.5 0.01710(8) Uani 1 4 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C1 1.399(8) 5_655 ?
C1 S1 1.706(2) 6 ?
C1 S1 1.706(2) . ?
C2 C2 1.350(6) 6 ?
C2 C3 1.502(4) . ?
C2 S1 1.737(3) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 C7 1.361(8) . ?
C4 S2 1.746(3) 6 ?
C4 S2 1.746(3) . ?
C5 C5 1.348(7) 6 ?
C5 C6 1.503(5) . ?
C5 S2 1.745(4) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 S3 1.739(3) . ?
C7 S3 1.739(3) 6 ?
C8 C8 1.350(6) 6 ?
C8 C9 1.489(5) . ?
C8 S3 1.755(4) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 N1 1.315(5) . ?
C10 C11 1.395(6) . ?
C10 H10 0.93 . ?
C11 C12 1.376(6) . ?
C11 H11 0.93 . ?
C12 C13 1.413(6) . ?
C12 H12 0.93 . ?
C13 C18 1.410(6) . ?
C13 C14 1.429(5) . ?
C14 C15 1.371(6) 5_556 ?
C14 S4 1.777(4) . ?
C15 C14 1.371(6) 5_556 ?
C15 C16 1.394(6) . ?
C15 H15 0.93 . ?
C16 C17 1.381(5) . ?
C16 H16 0.93 . ?
C17 O1 1.331(5) . ?
C17 C18 1.428(6) 5_556 ?
C18 N1 1.377(5) . ?
C18 C17 1.428(6) 5_556 ?
N1 Pt1 1.988(3) . ?
O1 Pt1 2.012(3) . ?
O2 S4 1.455(3) . ?
O3 S4 1.454(2) . ?
S4 O3 1.454(2) 6 ?
Pt1 N1 1.988(3) 5_556 ?
Pt1 O1 2.012(3) 5_556 ?

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
C1 C1 S1 122.06(11) 5_655 6 ?
C1 C1 S1 122.06(11) 5_655 . ?
S1 C1 S1 115.8(2) 6 . ?
C2 C2 C3 127.22(18) 6 . ?
C2 C2 S1 116.31(10) 6 . ?
C3 C2 S1 116.4(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C4 S2 123.05(16) . 6 ?
C7 C4 S2 123.05(16) . . ?
S2 C4 S2 113.9(3) 6 . ?
C5 C5 C6 124.9(2) 6 . ?
C5 C5 S2 116.90(12) 6 . ?
C6 C5 S2 118.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 S3 122.50(16) . . ?
C4 C7 S3 122.50(16) . 6 ?
S3 C7 S3 115.0(3) . 6 ?
C8 C8 C9 127.19(19) 6 . ?
C8 C8 S3 116.83(11) 6 . ?
C9 C8 S3 116.0(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 121.1(4) . . ?
N1 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C18 C13 C12 116.7(4) . . ?
C18 C13 C14 117.4(4) . . ?
C12 C13 C14 125.8(4) . . ?
C15 C14 C13 118.8(4) 5_556 . ?
C15 C14 S4 120.2(3) 5_556 . ?
C13 C14 S4 121.0(3) . . ?
C14 C15 C16 123.2(4) 5_556 . ?
C14 C15 H15 118.4 5_556 . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O1 C17 C16 124.7(4) . . ?
O1 C17 C18 118.2(3) . 5_556 ?
C16 C17 C18 117.1(4) . 5_556 ?
N1 C18 C13 121.6(4) . . ?
N1 C18 C17 115.5(4) . 5_556 ?
C13 C18 C17 122.9(4) . 5_556 ?
C10 N1 C18 120.4(4) . . ?
C10 N1 Pt1 127.6(3) . . ?
C18 N1 Pt1 111.9(3) . . ?
C17 O1 Pt1 111.4(2) . . ?
C1 S1 C2 95.79(15) . . ?
C5 S2 C4 96.1(2) . . ?
C7 S3 C8 95.46(19) . . ?
O3 S4 O3 111.54(18) 6 . ?
O3 S4 O2 113.57(10) 6 . ?
O3 S4 O2 113.57(10) . . ?
O3 S4 C14 106.26(11) 6 . ?
O3 S4 C14 106.26(11) . . ?
O2 S4 C14 104.86(18) . . ?
N1 Pt1 N1 180 5_556 . ?
N1 Pt1 O1 97.05(12) 5_556 5_556 ?
N1 Pt1 O1 82.95(12) . 5_556 ?
N1 Pt1 O1 82.95(12) 5_556 . ?
N1 Pt1 O1 97.05(12) . . ?
O1 Pt1 O1 180 5_556 . ?

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
S2 C4 C7 S3 -179.3(3) 6 . . . ?
S2 C4 C7 S3 0.1(8) . . . . ?
S2 C4 C7 S3 -0.1(8) 6 . . 6 ?
S2 C4 C7 S3 179.3(3) . . . 6 ?
N1 C10 C11 C12 0.0000(10) . . . . ?
C10 C11 C12 C13 0 . . . . ?
C11 C12 C13 C18 0 . . . . ?
C11 C12 C13 C14 180 . . . . ?
C18 C13 C14 C15 0.0000(10) . . . 5_556 ?
C12 C13 C14 C15 180.0000(10) . . . 5_556 ?
C18 C13 C14 S4 180 . . . . ?
C12 C13 C14 S4 0.0000(10) . . . . ?
C14 C15 C16 C17 0.0000(10) 5_556 . . . ?
C15 C16 C17 O1 180.0000(10) . . . . ?
C15 C16 C17 C18 0.0000(10) . . . 5_556 ?
C12 C13 C18 N1 0.0000(10) . . . . ?
C14 C13 C18 N1 180 . . . . ?
C12 C13 C18 C17 180.0000(10) . . . 5_556 ?
C14 C13 C18 C17 0.0000(10) . . . 5_556 ?
C11 C10 N1 C18 0.0000(10) . . . . ?
C11 C10 N1 Pt1 180 . . . . ?
C13 C18 N1 C10 0.0000(10) . . . . ?
C17 C18 N1 C10 180.0000(10) 5_556 . . . ?
C13 C18 N1 Pt1 180 . . . . ?
C17 C18 N1 Pt1 0.0000(10) 5_556 . . . ?
C16 C17 O1 Pt1 180.0000(10) . . . . ?
C18 C17 O1 Pt1 0.0000(10) 5_556 . . . ?
C1 C1 S1 C2 178.1(6) 5_655 . . . ?
S1 C1 S1 C2 1.4(3) 6 . . . ?
C2 C2 S1 C1 -0.82(18) 6 . . . ?
C3 C2 S1 C1 177.3(3) . . . . ?
C5 C5 S2 C4 -1.5(2) 6 . . . ?
C6 C5 S2 C4 178.3(3) . . . . ?
C7 C4 S2 C5 -177.1(5) . . . . ?
S2 C4 S2 C5 2.5(3) 6 . . . ?
C4 C7 S3 C8 173.0(5) . . . . ?
S3 C7 S3 C8 -6.3(3) 6 . . . ?
C8 C8 S3 C7 3.8(2) 6 . . . ?
C9 C8 S3 C7 -175.4(3) . . . . ?
C15 C14 S4 O3 120.55(10) 5_556 . . 6 ?
C13 C14 S4 O3 -59.45(10) . . . 6 ?
C15 C14 S4 O3 -120.55(10) 5_556 . . . ?
C13 C14 S4 O3 59.45(10) . . . . ?
C15 C14 S4 O2 0 5_556 . . . ?
C13 C14 S4 O2 180 . . . . ?

