# 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 2019

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1z3p92
_database_code_depnum_ccdc_archive 'CCDC 1820794'
loop_
_audit_author_name
_audit_author_address
'Mohammad Reza Halvagar'
;Chemistry and Chemical Engineering Research Center of Iran
Iran
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_date             2019-04-04T01:28:31-00:00
_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_name_systematic        ?
_chemical_formula_moiety         'C36 H24 N4 Pt2 S4'
_chemical_formula_sum            'C36 H24 N4 Pt2 S4'
_chemical_formula_weight         1030.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.280(3)
_cell_length_b                   12.690(3)
_cell_length_c                   21.636(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                90
_cell_volume                     3327.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15061
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.05

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

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_diffrn_ambient_temperature      293(2)
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_F_000             1951
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -8 0.145
1 -2 8 0.165
10 4 1 0.082
4 3 -5 0.113
3 -1 6 0.14
-3 -2 2 0.096
-6 1 -9 0.108
-8 -3 -1 0.054
-4 5 -2 0.094
6 -8 1 0.111
-1 4 7 0.102
0 -4 -9 0.164

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1968
_exptl_absorpt_correction_T_max  0.3715
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.376
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

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

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_number            26437
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_number_total             5767
_reflns_number_gt                3224
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows version 2014.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00043(2)
_refine_ls_number_reflns         5767
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.044
_refine_ls_goodness_of_fit_ref   0.622
_refine_ls_restrained_S_all      0.622
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.095

#----------------------------------------------------------------------------#
#                   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 0.003 0.002 '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 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.703 8.391 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1439(7) 0.1861(5) 0.4095(4) 0.052(2) Uani 1 d . .
C2 C -0.0137(7) 0.2190(6) 0.4647(4) 0.054(2) Uani 1 d . .
C3 C 0.0224(7) 0.3058(6) 0.4350(4) 0.051(2) Uani 1 d . .
C4 C -0.0330(7) 0.4009(7) 0.4344(4) 0.071(3) Uani 1 d . .
H4 H -0.0084 0.4597 0.415 0.085 Uiso 1 calc . .
C5 C -0.1253(9) 0.4070(8) 0.4630(5) 0.093(3) Uani 1 d . .
H3 H -0.1635 0.4702 0.4631 0.112 Uiso 1 calc . .
C6 C -0.1607(9) 0.3195(9) 0.4913(5) 0.092(4) Uani 1 d . .
H2 H -0.223 0.3252 0.5104 0.11 Uiso 1 calc . .
C7 C -0.1083(9) 0.2241(8) 0.4925(4) 0.089(3) Uani 1 d . .
H1 H -0.1347 0.1653 0.511 0.107 Uiso 1 calc . .
C8 C 0.3836(6) 0.3680(5) 0.4576(4) 0.0415(19) Uani 1 d . .
C9 C 0.5230(7) 0.2664(6) 0.5277(4) 0.058(2) Uani 1 d . .
C10 C 0.4927(6) 0.2233(6) 0.4682(4) 0.049(2) Uani 1 d . .
C11 C 0.5388(7) 0.1308(6) 0.4495(5) 0.064(3) Uani 1 d . .
H8 H 0.5186 0.1036 0.4094 0.077 Uiso 1 calc . .
C12 C 0.6165(7) 0.0811(8) 0.4937(6) 0.077(3) Uani 1 d . .
H7 H 0.6496 0.0191 0.4833 0.093 Uiso 1 calc . .
C13 C 0.6454(7) 0.1232(8) 0.5537(6) 0.081(3) Uani 1 d . .
H6 H 0.6956 0.0868 0.5828 0.097 Uiso 1 calc . .
C14 C 0.6032(7) 0.2150(7) 0.5712(5) 0.072(3) Uani 1 d . .
H5 H 0.6264 0.2433 0.6108 0.086 Uiso 1 calc . .
C15 C 0.4294(8) 0.3385(7) 0.2321(5) 0.061(2) Uani 1 d . .
C16 C 0.3379(8) 0.2746(7) 0.2038(5) 0.068(3) Uani 1 d . .
C17 C 0.2846(7) 0.2160(7) 0.2443(4) 0.061(3) Uani 1 d . .
C18 C 0.1943(9) 0.1537(8) 0.2197(6) 0.088(3) Uani 1 d . .
H12 H 0.1575 0.1142 0.2461 0.105 Uiso 1 calc . .
C19 C 0.1597(11) 0.1513(10) 0.1551(8) 0.114(5) Uani 1 d . .
H11 H 0.0999 0.1093 0.1389 0.137 Uiso 1 calc . .
C20 C 0.2113(13) 0.2091(12) 0.1150(7) 0.121(5) Uani 1 d . .
H10 H 0.187 0.2058 0.072 0.145 Uiso 1 calc . .
C21 C 0.3001(11) 0.2725(10) 0.1387(6) 0.108(4) Uani 1 d . .
H9 H 0.3346 0.3134 0.1118 0.129 Uiso 1 calc . .
C22 C 0.4963(10) 0.4022(8) 0.2003(5) 0.083(3) Uani 1 d . .
H16 H 0.482 0.4083 0.1569 0.099 Uiso 1 calc . .
C23 C 0.5827(11) 0.4551(8) 0.2345(7) 0.099(4) Uani 1 d . .
H15 H 0.6286 0.4958 0.2138 0.118 Uiso 1 calc . .
C24 C 0.6027(9) 0.4495(8) 0.2967(6) 0.088(3) Uani 1 d . .
H14 H 0.6605 0.4872 0.3197 0.106 Uiso 1 calc . .
C25 C 0.5364(8) 0.3874(7) 0.3259(5) 0.072(3) Uani 1 d . .
H13 H 0.5513 0.3831 0.3693 0.087 Uiso 1 calc . .
C26 C 0.0704(6) 0.4159(6) 0.2172(4) 0.049(2) Uani 1 d . .
C27 C 0.1606(6) 0.4918(6) 0.2235(4) 0.051(2) Uani 1 d . .
C28 C 0.2237(6) 0.4984(5) 0.2856(5) 0.055(2) Uani 1 d . .
C29 C 0.3140(6) 0.5665(6) 0.2927(4) 0.057(2) Uani 1 d . .
H20 H 0.3589 0.5729 0.3314 0.069 Uiso 1 calc . .
C30 C 0.3375(8) 0.6259(6) 0.2412(6) 0.077(3) Uani 1 d . .
H19 H 0.3978 0.6712 0.2467 0.092 Uiso 1 calc . .
C31 C 0.2734(10) 0.6180(8) 0.1836(6) 0.086(3) Uani 1 d . .
H18 H 0.2894 0.6583 0.1503 0.103 Uiso 1 calc . .
C32 C 0.1871(7) 0.5517(7) 0.1754(5) 0.071(3) Uani 1 d . .
H17 H 0.1442 0.5462 0.136 0.085 Uiso 1 calc . .
C33 C -0.0019(8) 0.3923(8) 0.1614(4) 0.080(3) Uani 1 d . .
H24 H 0.0053 0.4268 0.1243 0.095 Uiso 1 calc . .
C34 C -0.0836(8) 0.3174(8) 0.1623(5) 0.095(4) Uani 1 d . .
H23 H -0.1316 0.3014 0.1258 0.114 Uiso 1 calc . .
C35 C -0.0937(7) 0.2670(8) 0.2167(5) 0.080(3) Uani 1 d . .
H22 H -0.1488 0.2171 0.2178 0.096 Uiso 1 calc . .
C36 C -0.0220(7) 0.2909(6) 0.2695(4) 0.066(3) Uani 1 d . .
H21 H -0.0285 0.2563 0.3066 0.08 Uiso 1 calc . .
N1 N 0.1126(5) 0.2852(4) 0.4044(3) 0.0439(16) Uani 1 d . .
N2 N 0.4121(5) 0.2834(4) 0.4299(3) 0.0425(16) Uani 1 d . .
N3 N 0.4513(5) 0.3322(5) 0.2960(3) 0.0512(18) Uani 1 d . .
N4 N 0.0592(5) 0.3640(4) 0.2696(3) 0.0446(16) Uani 1 d . .
Pt1 Pt 0.17436(3) 0.39968(2) 0.34632(2) 0.04304(10) Uani 1 d . .
Pt2 Pt 0.34507(3) 0.24119(2) 0.33532(2) 0.04849(11) Uani 1 d . .
S1 S 0.23713(18) 0.12082(16) 0.37474(13) 0.0703(7) Uani 1 d . .
S2 S 0.06941(19) 0.11153(17) 0.45746(11) 0.0659(6) Uani 1 d . .
S3 S 0.29184(17) 0.46430(15) 0.43063(11) 0.0569(6) Uani 1 d . .
S4 S 0.45244(18) 0.38078(17) 0.53503(11) 0.0617(6) Uani 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 N1 1.315(8) . ?
C1 S1 1.685(9) . ?
C1 S2 1.765(8) . ?
C2 C3 1.383(10) . ?
C2 C7 1.392(11) . ?
C2 S2 1.726(8) . ?
C3 C4 1.385(11) . ?
C3 N1 1.404(9) . ?
C4 C5 1.378(11) . ?
C4 H4 0.93 . ?
C5 C6 1.372(12) . ?
C5 H3 0.93 . ?
C6 C7 1.369(13) . ?
C6 H2 0.93 . ?
C7 H1 0.93 . ?
C8 N2 1.305(8) . ?
C8 S3 1.701(7) . ?
C8 S4 1.757(8) . ?
C9 C10 1.393(10) . ?
C9 C14 1.408(11) . ?
C9 S4 1.711(9) . ?
C10 C11 1.392(10) . ?
C10 N2 1.409(9) . ?
C11 C12 1.389(11) . ?
C11 H8 0.93 . ?
C12 C13 1.396(13) . ?
C12 H7 0.93 . ?
C13 C14 1.353(12) . ?
C13 H6 0.93 . ?
C14 H5 0.93 . ?
C15 N3 1.368(10) . ?
C15 C22 1.409(13) . ?
C15 C16 1.440(12) . ?
C16 C17 1.391(12) . ?
C16 C21 1.410(13) . ?
C17 C18 1.397(12) . ?
C17 Pt2 2.015(9) . ?
C18 C19 1.393(16) . ?
C18 H12 0.93 . ?
C19 C20 1.368(16) . ?
C19 H11 0.93 . ?
C20 C21 1.386(16) . ?
C20 H10 0.93 . ?
C21 H9 0.93 . ?
C22 C23 1.367(14) . ?
C22 H16 0.93 . ?
C23 C24 1.332(14) . ?
C23 H15 0.93 . ?
C24 C25 1.358(12) . ?
C24 H14 0.93 . ?
C25 N3 1.336(10) . ?
C25 H13 0.93 . ?
C26 N4 1.337(9) . ?
C26 C33 1.410(11) . ?
C26 C27 1.457(10) . ?
C27 C32 1.370(11) . ?
C27 C28 1.442(12) . ?
C28 C29 1.395(10) . ?
C28 Pt1 1.979(8) . ?
C29 C30 1.411(12) . ?
C29 H20 0.93 . ?
C30 C31 1.368(13) . ?
C30 H19 0.93 . ?
C31 C32 1.342(12) . ?
C31 H18 0.93 . ?
C32 H17 0.93 . ?
C33 C34 1.385(12) . ?
C33 H24 0.93 . ?
C34 C35 1.363(12) . ?
C34 H23 0.93 . ?
C35 C36 1.359(11) . ?
C35 H22 0.93 . ?
C36 N4 1.361(8) . ?
C36 H21 0.93 . ?
N1 Pt1 2.137(6) . ?
N2 Pt2 2.147(6) . ?
N3 Pt2 2.029(7) . ?
N4 Pt1 2.051(6) . ?
Pt1 S3 2.288(2) . ?
Pt1 Pt2 2.9422(7) . ?
Pt2 S1 2.276(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 S1 130.0(7) . . ?
N1 C1 S2 113.0(7) . . ?
S1 C1 S2 116.9(4) . . ?
C3 C2 C7 121.0(8) . . ?
C3 C2 S2 110.4(6) . . ?
C7 C2 S2 128.5(7) . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 N1 125.5(7) . . ?
C2 C3 N1 114.1(7) . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 H3 120.1 . . ?
C4 C5 H3 120.1 . . ?
C7 C6 C5 122.8(9) . . ?
C7 C6 H2 118.6 . . ?
C5 C6 H2 118.6 . . ?
C6 C7 C2 117.1(9) . . ?
C6 C7 H1 121.4 . . ?
C2 C7 H1 121.4 . . ?
N2 C8 S3 130.2(6) . . ?
N2 C8 S4 113.0(5) . . ?
S3 C8 S4 116.8(4) . . ?
C10 C9 C14 119.4(8) . . ?
C10 C9 S4 110.8(6) . . ?
C14 C9 S4 129.9(8) . . ?
C11 C10 C9 122.6(8) . . ?
C11 C10 N2 124.4(8) . . ?
C9 C10 N2 112.9(7) . . ?
C12 C11 C10 116.7(9) . . ?
C12 C11 H8 121.6 . . ?
C10 C11 H8 121.6 . . ?
C11 C12 C13 120.7(9) . . ?
C11 C12 H7 119.7 . . ?
C13 C12 H7 119.7 . . ?
C14 C13 C12 122.5(9) . . ?
C14 C13 H6 118.7 . . ?
C12 C13 H6 118.7 . . ?
C13 C14 C9 118.0(9) . . ?
C13 C14 H5 121 . . ?
C9 C14 H5 121 . . ?
N3 C15 C22 119.4(9) . . ?
N3 C15 C16 114.2(9) . . ?
C22 C15 C16 126.3(10) . . ?
C17 C16 C21 120.5(11) . . ?
C17 C16 C15 116.5(9) . . ?
C21 C16 C15 123.0(11) . . ?
C16 C17 C18 119.2(10) . . ?
C16 C17 Pt2 113.2(7) . . ?
C18 C17 Pt2 127.5(9) . . ?
C19 C18 C17 119.4(12) . . ?
C19 C18 H12 120.3 . . ?
C17 C18 H12 120.3 . . ?
C20 C19 C18 121.8(14) . . ?
C20 C19 H11 119.1 . . ?
C18 C19 H11 119.1 . . ?
C19 C20 C21 119.6(15) . . ?
C19 C20 H10 120.2 . . ?
C21 C20 H10 120.2 . . ?
C20 C21 C16 119.6(13) . . ?
C20 C21 H9 120.2 . . ?
C16 C21 H9 120.2 . . ?
C23 C22 C15 118.8(10) . . ?
C23 C22 H16 120.6 . . ?
C15 C22 H16 120.6 . . ?
C24 C23 C22 121.4(11) . . ?
C24 C23 H15 119.3 . . ?
C22 C23 H15 119.3 . . ?
C23 C24 C25 118.3(11) . . ?
C23 C24 H14 120.9 . . ?
C25 C24 H14 120.9 . . ?
N3 C25 C24 124.1(10) . . ?
N3 C25 H13 117.9 . . ?
C24 C25 H13 117.9 . . ?
N4 C26 C33 119.0(8) . . ?
N4 C26 C27 115.2(7) . . ?
C33 C26 C27 125.8(8) . . ?
C32 C27 C28 121.2(8) . . ?
C32 C27 C26 124.4(9) . . ?
C28 C27 C26 114.4(7) . . ?
C29 C28 C27 115.9(8) . . ?
C29 C28 Pt1 130.0(8) . . ?
C27 C28 Pt1 113.9(6) . . ?
C28 C29 C30 120.3(9) . . ?
C28 C29 H20 119.9 . . ?
C30 C29 H20 119.9 . . ?
C31 C30 C29 121.3(9) . . ?
C31 C30 H19 119.3 . . ?
C29 C30 H19 119.3 . . ?
C32 C31 C30 119.5(10) . . ?
C32 C31 H18 120.3 . . ?
C30 C31 H18 120.3 . . ?
C31 C32 C27 121.8(10) . . ?
C31 C32 H17 119.1 . . ?
C27 C32 H17 119.1 . . ?
C34 C33 C26 119.4(9) . . ?
C34 C33 H24 120.3 . . ?
C26 C33 H24 120.3 . . ?
C35 C34 C33 120.1(9) . . ?
C35 C34 H23 120 . . ?
C33 C34 H23 120 . . ?
C36 C35 C34 118.9(9) . . ?
C36 C35 H22 120.5 . . ?
C34 C35 H22 120.5 . . ?
C35 C36 N4 121.9(8) . . ?
C35 C36 H21 119 . . ?
N4 C36 H21 119 . . ?
C1 N1 C3 112.4(7) . . ?
C1 N1 Pt1 125.0(6) . . ?
C3 N1 Pt1 122.2(5) . . ?
C8 N2 C10 112.9(7) . . ?
C8 N2 Pt2 123.6(5) . . ?
C10 N2 Pt2 123.5(5) . . ?
C25 N3 C15 118.0(8) . . ?
C25 N3 Pt2 127.0(6) . . ?
C15 N3 Pt2 115.0(6) . . ?
C26 N4 C36 120.6(7) . . ?
C26 N4 Pt1 115.2(5) . . ?
C36 N4 Pt1 124.1(6) . . ?
C28 Pt1 N4 81.2(3) . . ?
C28 Pt1 N1 174.5(3) . . ?
N4 Pt1 N1 93.5(2) . . ?
C28 Pt1 S3 94.6(3) . . ?
N4 Pt1 S3 171.44(16) . . ?
N1 Pt1 S3 90.74(16) . . ?
C28 Pt1 Pt2 94.6(2) . . ?
N4 Pt1 Pt2 101.01(16) . . ?
N1 Pt1 Pt2 84.71(17) . . ?
S3 Pt1 Pt2 86.76(6) . . ?
C17 Pt2 N3 80.9(4) . . ?
C17 Pt2 N2 174.5(3) . . ?
N3 Pt2 N2 94.8(2) . . ?
C17 Pt2 S1 96.6(3) . . ?
N3 Pt2 S1 172.57(18) . . ?
N2 Pt2 S1 88.11(16) . . ?
C17 Pt2 Pt1 91.9(2) . . ?
N3 Pt2 Pt1 99.15(17) . . ?
N2 Pt2 Pt1 85.47(16) . . ?
S1 Pt2 Pt1 87.88(6) . . ?
C1 S1 Pt2 108.4(3) . . ?
C2 S2 C1 90.0(4) . . ?
C8 S3 Pt1 108.3(3) . . ?
C9 S4 C8 90.4(4) . . ?

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
C7 C2 C3 C4 2.4(13) . . . . ?
S2 C2 C3 C4 179.4(7) . . . . ?
C7 C2 C3 N1 -174.3(8) . . . . ?
S2 C2 C3 N1 2.7(9) . . . . ?
C2 C3 C4 C5 -1.0(13) . . . . ?
N1 C3 C4 C5 175.3(8) . . . . ?
C3 C4 C5 C6 -0.1(15) . . . . ?
C4 C5 C6 C7 -0.2(18) . . . . ?
C5 C6 C7 C2 1.6(17) . . . . ?
C3 C2 C7 C6 -2.7(14) . . . . ?
S2 C2 C7 C6 -179.0(8) . . . . ?
C14 C9 C10 C11 -0.1(11) . . . . ?
S4 C9 C10 C11 179.1(6) . . . . ?
C14 C9 C10 N2 -179.9(7) . . . . ?
S4 C9 C10 N2 -0.6(8) . . . . ?
C9 C10 C11 C12 1.1(11) . . . . ?
N2 C10 C11 C12 -179.2(7) . . . . ?
C10 C11 C12 C13 0.1(12) . . . . ?
C11 C12 C13 C14 -2.3(14) . . . . ?
C12 C13 C14 C9 3.2(14) . . . . ?
C10 C9 C14 C13 -2.0(12) . . . . ?
S4 C9 C14 C13 178.9(7) . . . . ?
N3 C15 C16 C17 -0.1(11) . . . . ?
C22 C15 C16 C17 178.7(8) . . . . ?
N3 C15 C16 C21 178.1(8) . . . . ?
C22 C15 C16 C21 -3.2(14) . . . . ?
C21 C16 C17 C18 0.9(13) . . . . ?
C15 C16 C17 C18 179.1(7) . . . . ?
C21 C16 C17 Pt2 -175.1(7) . . . . ?
C15 C16 C17 Pt2 3.1(9) . . . . ?
C16 C17 C18 C19 0.2(13) . . . . ?
Pt2 C17 C18 C19 175.6(7) . . . . ?
C17 C18 C19 C20 -0.5(17) . . . . ?
C18 C19 C20 C21 -0.4(19) . . . . ?
C19 C20 C21 C16 1.6(17) . . . . ?
C17 C16 C21 C20 -1.8(15) . . . . ?
C15 C16 C21 C20 -179.9(9) . . . . ?
N3 C15 C22 C23 1.0(13) . . . . ?
C16 C15 C22 C23 -177.7(9) . . . . ?
C15 C22 C23 C24 -1.8(16) . . . . ?
C22 C23 C24 C25 1.7(17) . . . . ?
C23 C24 C25 N3 -0.8(16) . . . . ?
N4 C26 C27 C32 178.9(7) . . . . ?
C33 C26 C27 C32 0.4(13) . . . . ?
N4 C26 C27 C28 0.1(10) . . . . ?
C33 C26 C27 C28 -178.3(8) . . . . ?
C32 C27 C28 C29 -1.7(11) . . . . ?
C26 C27 C28 C29 177.0(6) . . . . ?
C32 C27 C28 Pt1 -177.2(6) . . . . ?
C26 C27 C28 Pt1 1.6(8) . . . . ?
C27 C28 C29 C30 1.5(10) . . . . ?
Pt1 C28 C29 C30 176.1(6) . . . . ?
C28 C29 C30 C31 -0.3(13) . . . . ?
C29 C30 C31 C32 -0.8(15) . . . . ?
C30 C31 C32 C27 0.6(14) . . . . ?
C28 C27 C32 C31 0.7(13) . . . . ?
C26 C27 C32 C31 -177.9(8) . . . . ?
N4 C26 C33 C34 1.0(13) . . . . ?
C27 C26 C33 C34 179.4(8) . . . . ?
C26 C33 C34 C35 -0.1(15) . . . . ?
C33 C34 C35 C36 -0.6(16) . . . . ?
C34 C35 C36 N4 0.3(15) . . . . ?
S1 C1 N1 C3 172.4(6) . . . . ?
S2 C1 N1 C3 -4.0(8) . . . . ?
S1 C1 N1 Pt1 0.3(10) . . . . ?
S2 C1 N1 Pt1 -176.0(3) . . . . ?
C4 C3 N1 C1 -175.6(8) . . . . ?
C2 C3 N1 C1 0.9(10) . . . . ?
C4 C3 N1 Pt1 -3.3(11) . . . . ?
C2 C3 N1 Pt1 173.1(5) . . . . ?
S3 C8 N2 C10 179.3(5) . . . . ?
S4 C8 N2 C10 -1.1(8) . . . . ?
S3 C8 N2 Pt2 0.2(9) . . . . ?
S4 C8 N2 Pt2 179.9(3) . . . . ?
C11 C10 N2 C8 -178.6(7) . . . . ?
C9 C10 N2 C8 1.1(9) . . . . ?
C11 C10 N2 Pt2 0.4(9) . . . . ?
C9 C10 N2 Pt2 -179.8(5) . . . . ?
C24 C25 N3 C15 0.1(13) . . . . ?
C24 C25 N3 Pt2 -178.0(7) . . . . ?
C22 C15 N3 C25 -0.2(11) . . . . ?
C16 C15 N3 C25 178.6(7) . . . . ?
C22 C15 N3 Pt2 178.1(6) . . . . ?
C16 C15 N3 Pt2 -3.0(9) . . . . ?
C33 C26 N4 C36 -1.3(11) . . . . ?
C27 C26 N4 C36 -179.9(7) . . . . ?
C33 C26 N4 Pt1 176.8(6) . . . . ?
C27 C26 N4 Pt1 -1.7(8) . . . . ?
C35 C36 N4 C26 0.6(13) . . . . ?
C35 C36 N4 Pt1 -177.3(7) . . . . ?
N1 C1 S1 Pt2 16.5(8) . . . . ?
S2 C1 S1 Pt2 -167.3(3) . . . . ?
C3 C2 S2 C1 -4.0(6) . . . . ?
C7 C2 S2 C1 172.7(9) . . . . ?
N1 C1 S2 C2 4.7(6) . . . . ?
S1 C1 S2 C2 -172.2(5) . . . . ?
N2 C8 S3 Pt1 19.7(8) . . . . ?
S4 C8 S3 Pt1 -159.9(3) . . . . ?
C10 C9 S4 C8 0.0(6) . . . . ?
C14 C9 S4 C8 179.2(8) . . . . ?
N2 C8 S4 C9 0.6(6) . . . . ?
S3 C8 S4 C9 -179.7(5) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_2C
_audit_block_doi                 10.5517/ccdc.csd.cc1z3pb3
_database_code_depnum_ccdc_archive 'CCDC 1820795'
loop_
_audit_author_name
_audit_author_address
'Reza Halvagar'
;CCERCI
Iran
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_date             2019-04-04T00:07:59-00:00
_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_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cl2 N6 Pt2 S2, C H Cl3'
_chemical_formula_sum            'C31 H23 Cl5 N6 Pt2 S2'
_chemical_formula_weight         1110.9

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.492(2)
_cell_length_b                   24.782(5)
_cell_length_c                   13.530(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.24(3)
_cell_angle_gamma                90
_cell_volume                     3472.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18020
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      27.06

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

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_F_000             2095
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 1 0.071
-3 -4 1 0.263
0 -3 -1 0.158
6 -2 -5 0.308
-1 6 3 0.145
-7 4 0 0.248
-2 5 -4 0.146
1 6 -7 0.127
0 -1 1 0.137

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.587
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0992
_exptl_absorpt_correction_T_max  0.2173

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

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_number            12744
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.643
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             5892
_reflns_number_gt                4376
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows version 2014.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5892
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.604
_refine_diff_density_min         -3.552
_refine_diff_density_rms         0.31

#----------------------------------------------------------------------------#
#                   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 0.003 0.002 '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'
Cl Cl 0.148 0.159 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.703 8.391 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0627(14) 0.1208(6) 0.5098(10) 0.042(3) Uani 1 d . .
C2 C 0.0128(15) 0.2080(6) 0.4964(11) 0.048(4) Uani 1 d . .
H3 H 0.0613 0.2373 0.524 0.057 Uiso 1 calc . .
C3 C -0.0526(17) 0.2120(7) 0.3989(11) 0.054(4) Uani 1 d . .
H2 H -0.0522 0.2434 0.3611 0.065 Uiso 1 calc . .
C4 C -0.1171(19) 0.1668(8) 0.3630(12) 0.066(5) Uani 1 d . .
H1 H -0.1597 0.1673 0.2972 0.079 Uiso 1 calc . .
C5 C -0.1607(13) 0.2066(5) 0.7141(10) 0.034(3) Uani 1 d . .
C6 C -0.3710(15) 0.2313(6) 0.6782(13) 0.054(4) Uani 1 d . .
H6 H -0.4342 0.2579 0.674 0.065 Uiso 1 calc . .
C7 C -0.4084(15) 0.1789(7) 0.6547(13) 0.061(5) Uani 1 d . .
H5 H -0.4944 0.1701 0.6321 0.074 Uiso 1 calc . .
C8 C -0.3159(12) 0.1413(6) 0.6658(12) 0.045(4) Uani 1 d . .
H4 H -0.3383 0.1054 0.6518 0.054 Uiso 1 calc . .
C9 C 0.0589(15) 0.0739(5) 0.9533(10) 0.041(3) Uani 1 d . .
C10 C 0.1200(14) 0.0353(5) 0.8976(10) 0.038(3) Uani 1 d . .
C11 C 0.0822(13) 0.0338(6) 0.7967(11) 0.040(3) Uani 1 d . .
C12 C 0.1312(13) -0.0078(5) 0.7377(11) 0.036(3) Uani 1 d . .
H10 H 0.1016 -0.0113 0.6694 0.044 Uiso 1 calc . .
C13 C 0.2233(17) -0.0420(7) 0.7867(13) 0.056(4) Uani 1 d . .
H9 H 0.2596 -0.0681 0.7504 0.067 Uiso 1 calc . .
C14 C 0.2632(15) -0.0385(6) 0.8888(12) 0.052(4) Uani 1 d . .
H8 H 0.3263 -0.0622 0.9188 0.062 Uiso 1 calc . .
C15 C 0.2151(15) -0.0025(6) 0.9463(13) 0.051(4) Uani 1 d . .
H7 H 0.2418 -0.0017 1.0152 0.061 Uiso 1 calc . .
C16 C 0.0756(18) 0.0811(7) 1.0571(11) 0.056(4) Uani 1 d . .
H14 H 0.1347 0.0598 1.0986 0.067 Uiso 1 calc . .
C17 C 0.0064(17) 0.1186(7) 1.0974(12) 0.054(4) Uani 1 d . .
H13 H 0.0162 0.1223 1.1666 0.065 Uiso 1 calc . .
C18 C -0.0792(16) 0.1518(7) 1.0364(12) 0.050(4) Uani 1 d . .
H12 H -0.1254 0.1785 1.0634 0.06 Uiso 1 calc . .
C19 C -0.0932(13) 0.1438(5) 0.9363(10) 0.038(3) Uani 1 d . .
H11 H -0.1515 0.1656 0.8954 0.046 Uiso 1 calc . .
C20 C 0.3549(12) 0.0893(5) 0.7424(11) 0.038(3) Uani 1 d . .
C21 C 0.3446(8) 0.1180(4) 0.8334(6) 0.039 Uani 1 d . .
C22 C 0.2409(8) 0.1529(4) 0.8341(5) 0.039 Uani 1 d . .
C23 C 0.2277(8) 0.1809(4) 0.9209(7) 0.055 Uani 1 d . .
H18 H 0.1583 0.2042 0.9213 0.066 Uiso 1 calc . .
C24 C 0.3182(10) 0.1741(4) 1.0070(6) 0.053 Uani 1 d . .
H17 H 0.3094 0.1929 1.065 0.064 Uiso 1 calc . .
C25 C 0.4219(10) 0.1393(5) 1.0063(6) 0.063 Uani 1 d . .
H16 H 0.4825 0.1347 1.0639 0.076 Uiso 1 calc . .
C26 C 0.4351(8) 0.1112(4) 0.9195(7) 0.064 Uani 1 d . .
H15 H 0.5045 0.0879 0.9191 0.077 Uiso 1 calc . .
C27 C 0.4437(14) 0.0517(6) 0.7279(14) 0.052(4) Uani 1 d . .
H22 H 0.5092 0.0427 0.7802 0.062 Uiso 1 calc . .
C28 C 0.4378(16) 0.0264(6) 0.6358(13) 0.056(4) Uani 1 d . .
H21 H 0.5008 0.0017 0.6251 0.068 Uiso 1 calc . .
C29 C 0.3368(16) 0.0386(7) 0.5600(13) 0.057(4) Uani 1 d . .
H20 H 0.3323 0.0217 0.4981 0.068 Uiso 1 calc . .
C30 C 0.2418(13) 0.0758(6) 0.5748(11) 0.040(3) Uani 1 d . .
H19 H 0.1728 0.0831 0.5243 0.048 Uiso 1 calc . .
C31 C 0.389(2) 0.1526(7) 0.3364(15) 0.074(6) Uani 1 d . .
H23 H 0.3839 0.1768 0.2787 0.089 Uiso 1 calc . .
Cl1 Cl -0.2173(4) 0.02813(14) 0.7721(3) 0.0507(9) Uani 1 d . .
Cl2 Cl 0.2737(3) 0.22978(15) 0.6606(3) 0.0471(8) Uani 1 d . .
Cl3 Cl 0.2950(8) 0.0970(2) 0.3014(5) 0.108(2) Uani 1 d . .
Cl4 Cl 0.3346(6) 0.1875(2) 0.4342(4) 0.0796(14) Uani 1 d . .
Cl5 Cl 0.5520(6) 0.1337(3) 0.3750(6) 0.107(2) Uani 1 d . .
N1 N 0.0086(10) 0.1642(4) 0.5514(8) 0.035(2) Uani 1 d . .
N2 N -0.1235(14) 0.1221(6) 0.4151(9) 0.056(4) Uani 1 d . .
N3 N -0.1879(12) 0.1542(5) 0.6974(9) 0.043(3) Uani 1 d . .
N4 N -0.2523(12) 0.2448(5) 0.7056(9) 0.048(3) Uani 1 d . .
N5 N -0.0305(10) 0.1074(4) 0.8932(8) 0.031(2) Uani 1 d . .
N6 N 0.2529(11) 0.1011(5) 0.6646(8) 0.038(3) Uani 1 d . .
Pt1 Pt 0.12445(5) 0.15883(2) 0.69990(4) 0.03012(17) Uani 1 d . .
Pt2 Pt -0.04842(5) 0.09024(2) 0.74241(4) 0.03007(17) Uani 1 d . .
S1 S -0.0787(4) 0.06363(14) 0.5771(3) 0.0420(8) Uani 1 d . .
S2 S -0.0024(3) 0.22692(14) 0.7466(3) 0.0403(8) Uani 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 N2 1.338(18) . ?
C1 N1 1.376(18) . ?
C1 S1 1.707(16) . ?
C2 N1 1.321(17) . ?
C2 C3 1.39(2) . ?
C2 H3 0.93 . ?
C3 C4 1.36(2) . ?
C3 H2 0.93 . ?
C4 N2 1.32(2) . ?
C4 H1 0.93 . ?
C5 N3 1.341(17) . ?
C5 N4 1.341(17) . ?
C5 S2 1.724(14) . ?
C6 N4 1.29(2) . ?
C6 C7 1.38(2) . ?
C6 H6 0.93 . ?
C7 C8 1.34(2) . ?
C7 H5 0.93 . ?
C8 N3 1.379(17) . ?
C8 H4 0.93 . ?
C9 C16 1.40(2) . ?
C9 N5 1.410(18) . ?
C9 C10 1.43(2) . ?
C10 C11 1.361(19) . ?
C10 C15 1.447(19) . ?
C11 C12 1.448(19) . ?
C11 Pt2 2.013(15) . ?
C12 C13 1.37(2) . ?
C12 H10 0.93 . ?
C13 C14 1.38(2) . ?
C13 H9 0.93 . ?
C14 C15 1.33(2) . ?
C14 H8 0.93 . ?
C15 H7 0.93 . ?
C16 C17 1.35(2) . ?
C16 H14 0.93 . ?
C17 C18 1.39(2) . ?
C17 H13 0.93 . ?
C18 C19 1.35(2) . ?
C18 H12 0.93 . ?
C19 N5 1.307(17) . ?
C19 H11 0.93 . ?
C20 C27 1.35(2) . ?
C20 N6 1.406(17) . ?
C20 C21 1.442(16) . ?
C21 C22 1.39 . ?
C21 C26 1.39 . ?
C22 C23 1.39 . ?
C22 Pt1 2.024(6) . ?
C23 C24 1.39 . ?
C23 H18 0.93 . ?
C24 C25 1.39 . ?
C24 H17 0.93 . ?
C25 C26 1.39 . ?
C25 H16 0.93 . ?
C26 H15 0.93 . ?
C27 C28 1.39(2) . ?
C27 H22 0.93 . ?
C28 C29 1.38(2) . ?
C28 H21 0.93 . ?
C29 C30 1.40(2) . ?
C29 H20 0.93 . ?
C30 N6 1.355(17) . ?
C30 H19 0.93 . ?
C31 Cl3 1.714(19) . ?
C31 Cl4 1.75(2) . ?
C31 Cl5 1.77(2) . ?
C31 H23 0.98 . ?
Cl1 Pt2 2.429(4) . ?
Cl2 Pt1 2.469(3) . ?
N1 Pt1 2.179(11) . ?
N3 Pt2 2.176(12) . ?
N5 Pt2 2.063(11) . ?
N6 Pt1 2.073(10) . ?
Pt1 S2 2.299(3) . ?
Pt1 Pt2 2.6163(8) . ?
Pt2 S1 2.304(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
N2 C1 N1 121.2(14) . . ?
N2 C1 S1 117.2(12) . . ?
N1 C1 S1 121.6(10) . . ?
N1 C2 C3 122.5(16) . . ?
N1 C2 H3 118.7 . . ?
C3 C2 H3 118.7 . . ?
C4 C3 C2 115.0(15) . . ?
C4 C3 H2 122.5 . . ?
C2 C3 H2 122.5 . . ?
N2 C4 C3 124.5(15) . . ?
N2 C4 H1 117.8 . . ?
C3 C4 H1 117.8 . . ?
N3 C5 N4 122.6(13) . . ?
N3 C5 S2 119.8(10) . . ?
N4 C5 S2 117.6(11) . . ?
N4 C6 C7 122.5(14) . . ?
N4 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 117.2(15) . . ?
C8 C7 H5 121.4 . . ?
C6 C7 H5 121.4 . . ?
C7 C8 N3 121.7(15) . . ?
C7 C8 H4 119.1 . . ?
N3 C8 H4 119.1 . . ?
C16 C9 N5 117.9(14) . . ?
C16 C9 C10 128.3(15) . . ?
N5 C9 C10 113.8(11) . . ?
C11 C10 C9 117.7(13) . . ?
C11 C10 C15 120.4(14) . . ?
C9 C10 C15 121.8(13) . . ?
C10 C11 C12 120.1(14) . . ?
C10 C11 Pt2 114.7(11) . . ?
C12 C11 Pt2 125.1(10) . . ?
C13 C12 C11 117.2(13) . . ?
C13 C12 H10 121.4 . . ?
C11 C12 H10 121.4 . . ?
C14 C13 C12 121.5(15) . . ?
C14 C13 H9 119.3 . . ?
C12 C13 H9 119.3 . . ?
C15 C14 C13 122.9(15) . . ?
C15 C14 H8 118.6 . . ?
C13 C14 H8 118.6 . . ?
C14 C15 C10 117.7(14) . . ?
C14 C15 H7 121.1 . . ?
C10 C15 H7 121.1 . . ?
C17 C16 C9 120.3(16) . . ?
C17 C16 H14 119.8 . . ?
C9 C16 H14 119.8 . . ?
C16 C17 C18 120.6(15) . . ?
C16 C17 H13 119.7 . . ?
C18 C17 H13 119.7 . . ?
C19 C18 C17 117.6(15) . . ?
C19 C18 H12 121.2 . . ?
C17 C18 H12 121.2 . . ?
N5 C19 C18 124.5(14) . . ?
N5 C19 H11 117.8 . . ?
C18 C19 H11 117.8 . . ?
C27 C20 N6 119.6(14) . . ?
C27 C20 C21 127.6(14) . . ?
N6 C20 C21 112.6(10) . . ?
C22 C21 C26 120 . . ?
C22 C21 C20 118.6(8) . . ?
C26 C21 C20 121.4(8) . . ?
C23 C22 C21 120 . . ?
C23 C22 Pt1 126.4(5) . . ?
C21 C22 Pt1 113.6(5) . . ?
C24 C23 C22 120 . . ?
C24 C23 H18 120 . . ?
C22 C23 H18 120 . . ?
C25 C24 C23 120 . . ?
C25 C24 H17 120 . . ?
C23 C24 H17 120 . . ?
C24 C25 C26 120 . . ?
C24 C25 H16 120 . . ?
C26 C25 H16 120 . . ?
C25 C26 C21 120 . . ?
C25 C26 H15 120 . . ?
C21 C26 H15 120 . . ?
C20 C27 C28 120.5(16) . . ?
C20 C27 H22 119.8 . . ?
C28 C27 H22 119.8 . . ?
C29 C28 C27 119.1(14) . . ?
C29 C28 H21 120.4 . . ?
C27 C28 H21 120.4 . . ?
C28 C29 C30 121.1(15) . . ?
C28 C29 H20 119.4 . . ?
C30 C29 H20 119.4 . . ?
N6 C30 C29 118.3(14) . . ?
N6 C30 H19 120.9 . . ?
C29 C30 H19 120.9 . . ?
Cl3 C31 Cl4 111.5(13) . . ?
Cl3 C31 Cl5 110.6(11) . . ?
Cl4 C31 Cl5 108.8(11) . . ?
Cl3 C31 H23 108.6 . . ?
Cl4 C31 H23 108.6 . . ?
Cl5 C31 H23 108.6 . . ?
C2 N1 C1 118.5(13) . . ?
C2 N1 Pt1 120.4(10) . . ?
C1 N1 Pt1 121.0(9) . . ?
C4 N2 C1 118.3(15) . . ?
C5 N3 C8 116.6(12) . . ?
C5 N3 Pt2 122.8(9) . . ?
C8 N3 Pt2 119.7(10) . . ?
C6 N4 C5 119.3(14) . . ?
C19 N5 C9 119.0(11) . . ?
C19 N5 Pt2 127.7(9) . . ?
C9 N5 Pt2 113.3(9) . . ?
C30 N6 C20 121.4(11) . . ?
C30 N6 Pt1 124.1(9) . . ?
C20 N6 Pt1 114.5(8) . . ?
C22 Pt1 N6 80.5(4) . . ?
C22 Pt1 N1 176.7(4) . . ?
N6 Pt1 N1 96.7(4) . . ?
C22 Pt1 S2 95.7(3) . . ?
N6 Pt1 S2 174.9(4) . . ?
N1 Pt1 S2 86.9(3) . . ?
C22 Pt1 Cl2 86.1(3) . . ?
N6 Pt1 Cl2 89.1(3) . . ?
N1 Pt1 Cl2 92.1(3) . . ?
S2 Pt1 Cl2 87.23(13) . . ?
C22 Pt1 Pt2 95.5(3) . . ?
N6 Pt1 Pt2 95.8(3) . . ?
N1 Pt1 Pt2 86.5(3) . . ?
S2 Pt1 Pt2 87.95(9) . . ?
Cl2 Pt1 Pt2 175.05(9) . . ?
C11 Pt2 N5 80.5(5) . . ?
C11 Pt2 N3 174.8(5) . . ?
N5 Pt2 N3 94.4(4) . . ?
C11 Pt2 S1 97.8(4) . . ?
N5 Pt2 S1 174.5(3) . . ?
N3 Pt2 S1 87.4(3) . . ?
C11 Pt2 Cl1 88.4(4) . . ?
N5 Pt2 Cl1 85.4(3) . . ?
N3 Pt2 Cl1 91.8(3) . . ?
S1 Pt2 Cl1 89.36(14) . . ?
C11 Pt2 Pt1 94.4(4) . . ?
N5 Pt2 Pt1 97.3(3) . . ?
N3 Pt2 Pt1 85.7(3) . . ?
S1 Pt2 Pt1 88.00(10) . . ?
Cl1 Pt2 Pt1 176.43(9) . . ?
C1 S1 Pt2 105.6(5) . . ?
C5 S2 Pt1 107.0(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 C4 -2(2) . . . . ?
C2 C3 C4 N2 2(3) . . . . ?
N4 C6 C7 C8 3(3) . . . . ?
C6 C7 C8 N3 -1(3) . . . . ?
C16 C9 C10 C11 176.1(15) . . . . ?
N5 C9 C10 C11 -2.7(18) . . . . ?
C16 C9 C10 C15 -2(2) . . . . ?
N5 C9 C10 C15 179.7(13) . . . . ?
C9 C10 C11 C12 -173.8(12) . . . . ?
C15 C10 C11 C12 4(2) . . . . ?
C9 C10 C11 Pt2 3.4(16) . . . . ?
C15 C10 C11 Pt2 -179.0(11) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
Pt2 C11 C12 C13 178.0(11) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C9 C10 C15 C14 177.3(14) . . . . ?
N5 C9 C16 C17 1(2) . . . . ?
C10 C9 C16 C17 -177.9(15) . . . . ?
C9 C16 C17 C18 -2(3) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C18 C19 N5 -1(2) . . . . ?
C27 C20 C21 C22 -176.1(12) . . . . ?
N6 C20 C21 C22 -0.6(13) . . . . ?
C27 C20 C21 C26 3.5(17) . . . . ?
N6 C20 C21 C26 179.0(9) . . . . ?
C26 C21 C22 C23 0 . . . . ?
C20 C21 C22 C23 179.6(9) . . . . ?
C26 C21 C22 Pt1 177.9(7) . . . . ?
C20 C21 C22 Pt1 -2.5(9) . . . . ?
C21 C22 C23 C24 0 . . . . ?
Pt1 C22 C23 C24 -177.6(8) . . . . ?
C22 C23 C24 C25 0 . . . . ?
C23 C24 C25 C26 0 . . . . ?
C24 C25 C26 C21 0 . . . . ?
C22 C21 C26 C25 0 . . . . ?
C20 C21 C26 C25 -179.6(10) . . . . ?
N6 C20 C27 C28 3(2) . . . . ?
C21 C20 C27 C28 178.0(12) . . . . ?
C20 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 N6 2(2) . . . . ?
C3 C2 N1 C1 0(2) . . . . ?
C3 C2 N1 Pt1 175.7(11) . . . . ?
N2 C1 N1 C2 2(2) . . . . ?
S1 C1 N1 C2 -177.3(11) . . . . ?
N2 C1 N1 Pt1 -173.2(11) . . . . ?
S1 C1 N1 Pt1 7.5(16) . . . . ?
C3 C4 N2 C1 0(3) . . . . ?
N1 C1 N2 C4 -2(2) . . . . ?
S1 C1 N2 C4 177.1(14) . . . . ?
N4 C5 N3 C8 3(2) . . . . ?
S2 C5 N3 C8 -176.1(11) . . . . ?
N4 C5 N3 Pt2 -165.9(10) . . . . ?
S2 C5 N3 Pt2 14.9(16) . . . . ?
C7 C8 N3 C5 -2(2) . . . . ?
C7 C8 N3 Pt2 167.8(13) . . . . ?
C7 C6 N4 C5 -2(3) . . . . ?
N3 C5 N4 C6 -2(2) . . . . ?
S2 C5 N4 C6 177.6(12) . . . . ?
C18 C19 N5 C9 0(2) . . . . ?
C18 C19 N5 Pt2 177.9(11) . . . . ?
C16 C9 N5 C19 0(2) . . . . ?
C10 C9 N5 C19 179.2(12) . . . . ?
C16 C9 N5 Pt2 -178.2(11) . . . . ?
C10 C9 N5 Pt2 0.7(15) . . . . ?
C29 C30 N6 C20 -2(2) . . . . ?
C29 C30 N6 Pt1 178.5(11) . . . . ?
C27 C20 N6 C30 -0.5(19) . . . . ?
C21 C20 N6 C30 -176.4(11) . . . . ?
C27 C20 N6 Pt1 179.2(10) . . . . ?
C21 C20 N6 Pt1 3.3(13) . . . . ?
N2 C1 S1 Pt2 -154.1(11) . . . . ?
N1 C1 S1 Pt2 25.1(13) . . . . ?
N3 C5 S2 Pt1 19.0(12) . . . . ?
N4 C5 S2 Pt1 -160.3(10) . . . . ?



# END of CIF
