# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_(rac)-2a
_database_code_depnum_ccdc_archive 'CCDC 1550054'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 Cl2 N2 Pt S2'
_chemical_formula_sum            'C29 H20 Cl2 N2 Pt S2'
_chemical_formula_weight         726.58

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.3580(7)
_cell_length_b                   7.9519(14)
_cell_length_c                   33.160(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.080(7)
_cell_angle_gamma                90.00
_cell_volume                     5131.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6341
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      28.49

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31605
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.96
_diffrn_reflns_theta_max         28.49
_reflns_number_total             6341
_reflns_number_gt                5161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/1sq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0226P)²+20.4324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6341
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.299032(8) 0.35022(2) 0.064598(5) 0.04174(7) Uani 1 1 d . . .
S1 S 0.37692(6) 0.22061(19) 0.11812(4) 0.0512(3) Uani 1 1 d . . .
S2 S 0.38497(6) 0.42853(18) 0.03807(4) 0.0519(3) Uani 1 1 d . . .
N1 N 0.21584(19) 0.2872(5) 0.08471(13) 0.0453(9) Uani 1 1 d . . .
N2 N 0.22075(19) 0.4612(5) 0.01871(12) 0.0440(9) Uani 1 1 d . . .
C1 C 0.4560(2) 0.2486(6) 0.10801(14) 0.0424(10) Uani 1 1 d . . .
C2 C 0.5148(2) 0.1828(6) 0.13558(14) 0.0429(10) Uani 1 1 d . . .
H2 H 0.5110 0.1207 0.1586 0.051 Uiso 1 1 calc R . .
C3 C 0.5807(2) 0.2059(6) 0.13034(15) 0.0421(10) Uani 1 1 d . . .
C4 C 0.6443(2) 0.1451(6) 0.15980(15) 0.0451(10) Uani 1 1 d . . .
C5 C 0.6509(2) 0.0902(6) 0.20274(15) 0.0461(11) Uani 1 1 d . . .
C6 C 0.6045(3) 0.1313(7) 0.22569(16) 0.0519(12) Uani 1 1 d . . .
H6 H 0.5670 0.1996 0.2130 0.062 Uiso 1 1 calc R . .
C7 C 0.6127(3) 0.0746(8) 0.26575(17) 0.0623(14) Uani 1 1 d . . .
H7 H 0.5805 0.1027 0.2795 0.075 Uiso 1 1 calc R . .
C8 C 0.6690(3) -0.0254(8) 0.28609(18) 0.0692(16) Uani 1 1 d . . .
H8 H 0.6737 -0.0677 0.3129 0.083 Uiso 1 1 calc R . .
C9 C 0.7165(3) -0.0596(7) 0.26619(19) 0.0652(15) Uani 1 1 d . . .
H9 H 0.7543 -0.1250 0.2801 0.078 Uiso 1 1 calc R . .
C10 C 0.7115(2) -0.0008(6) 0.22535(17) 0.0524(12) Uani 1 1 d . . .
C11 C 0.7659(3) -0.0184(7) 0.2073(2) 0.0632(15) Uani 1 1 d . . .
H11 H 0.8041 -0.0820 0.2212 0.076 Uiso 1 1 calc R . .
C12 C 0.7636(2) 0.0543(7) 0.17046(19) 0.0585(14) Uani 1 1 d . . .
H12 H 0.8019 0.0492 0.1606 0.070 Uiso 1 1 calc R . .
C13 C 0.7030(2) 0.1401(7) 0.14603(17) 0.0505(11) Uani 1 1 d . . .
C14 C 0.7026(3) 0.2166(8) 0.10717(19) 0.0596(14) Uani 1 1 d . . .
H14 H 0.7424 0.2137 0.0988 0.072 Uiso 1 1 calc R . .
C15 C 0.6464(3) 0.2927(7) 0.08216(19) 0.0584(13) Uani 1 1 d . . .
H15 H 0.6488 0.3499 0.0582 0.070 Uiso 1 1 calc R . .
C16 C 0.5829(2) 0.2861(6) 0.09233(16) 0.0459(10) Uani 1 1 d . . .
C17 C 0.5223(2) 0.3519(6) 0.06445(15) 0.0479(11) Uani 1 1 d . . .
H17 H 0.5248 0.4056 0.0400 0.057 Uiso 1 1 calc R . .
C18 C 0.4599(2) 0.3396(6) 0.07209(14) 0.0439(10) Uani 1 1 d . . .
C19 C 0.2174(3) 0.2029(7) 0.11977(17) 0.0529(12) Uani 1 1 d . . .
H19 H 0.2594 0.1621 0.1365 0.064 Uiso 1 1 calc R . .
C20 C 0.1601(3) 0.1735(7) 0.13238(19) 0.0619(14) Uani 1 1 d . . .
H20 H 0.1633 0.1150 0.1572 0.074 Uiso 1 1 calc R . .
C21 C 0.0982(3) 0.2321(9) 0.1077(2) 0.0736(17) Uani 1 1 d . . .
H21 H 0.0583 0.2137 0.1153 0.088 Uiso 1 1 calc R . .
C22 C 0.0960(3) 0.3183(9) 0.0716(2) 0.0707(17) Uani 1 1 d . . .
H22 H 0.0541 0.3585 0.0545 0.085 Uiso 1 1 calc R . .
C23 C 0.1547(2) 0.3462(7) 0.06024(16) 0.0497(11) Uani 1 1 d . . .
C24 C 0.1577(2) 0.4409(7) 0.02287(15) 0.0484(11) Uani 1 1 d . . .
C25 C 0.1003(3) 0.5089(8) -0.00643(19) 0.0676(16) Uani 1 1 d . . .
H25 H 0.0568 0.4919 -0.0035 0.081 Uiso 1 1 calc R . .
C26 C 0.1081(3) 0.6015(9) -0.03980(19) 0.0707(17) Uani 1 1 d . . .
H26 H 0.0703 0.6504 -0.0591 0.085 Uiso 1 1 calc R . .
C27 C 0.1720(3) 0.6201(8) -0.04402(18) 0.0641(15) Uani 1 1 d . . .
H27 H 0.1785 0.6805 -0.0665 0.077 Uiso 1 1 calc R . .
C28 C 0.2270(3) 0.5484(8) -0.01452(15) 0.0566(13) Uani 1 1 d . . .
H28 H 0.2705 0.5610 -0.0178 0.068 Uiso 1 1 calc R . .
Cl2 Cl 0.93556(12) 0.2665(4) 0.15054(8) 0.1188(8) Uani 1 1 d . . .
Cl1 Cl 1.05477(15) 0.1144(4) 0.20874(9) 0.1406(10) Uani 1 1 d . . .
C29 C 0.9672(5) 0.1015(13) 0.1820(4) 0.134(4) Uani 1 1 d . . .
H29A H 0.9591 0.0001 0.1650 0.161 Uiso 1 1 calc R . .
H29B H 0.9421 0.0909 0.2026 0.161 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 N2 2.052(4) . ?
Pt1 N1 2.056(4) . ?
Pt1 S1 2.2525(12) . ?
Pt1 S2 2.2642(13) . ?
S1 C1 1.752(5) . ?
S2 C18 1.758(5) . ?
N1 C19 1.335(6) . ?
N1 C23 1.354(6) . ?
N2 C28 1.339(6) . ?
N2 C24 1.340(6) . ?
C1 C2 1.378(6) . ?
C1 C18 1.417(7) . ?
C2 C3 1.415(6) . ?
C3 C16 1.424(7) . ?
C3 C4 1.457(6) . ?
C4 C13 1.400(7) . ?
C4 C5 1.457(7) . ?
C5 C6 1.414(7) . ?
C5 C10 1.437(6) . ?
C6 C7 1.366(7) . ?
C7 C8 1.396(8) . ?
C8 C9 1.349(9) . ?
C9 C10 1.408(8) . ?
C10 C11 1.413(8) . ?
C11 C12 1.339(8) . ?
C12 C13 1.435(7) . ?
C13 C14 1.422(8) . ?
C14 C15 1.343(8) . ?
C15 C16 1.430(7) . ?
C16 C17 1.407(7) . ?
C17 C18 1.370(6) . ?
C19 C20 1.370(7) . ?
C20 C21 1.368(8) . ?
C21 C22 1.369(9) . ?
C22 C23 1.373(7) . ?
C23 C24 1.467(7) . ?
C24 C25 1.391(7) . ?
C25 C26 1.376(8) . ?
C26 C27 1.355(8) . ?
C27 C28 1.376(7) . ?
Cl2 C29 1.682(10) . ?
Cl1 C29 1.745(10) . ?

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 Pt1 N1 79.11(16) . . ?
N2 Pt1 S1 174.22(11) . . ?
N1 Pt1 S1 95.12(12) . . ?
N2 Pt1 S2 96.54(12) . . ?
N1 Pt1 S2 175.64(11) . . ?
S1 Pt1 S2 89.23(4) . . ?
C1 S1 Pt1 105.35(16) . . ?
C18 S2 Pt1 105.34(16) . . ?
C19 N1 C23 118.6(4) . . ?
C19 N1 Pt1 126.4(3) . . ?
C23 N1 Pt1 114.9(3) . . ?
C28 N2 C24 118.2(4) . . ?
C28 N2 Pt1 126.3(3) . . ?
C24 N2 Pt1 115.5(3) . . ?
C2 C1 C18 119.9(4) . . ?
C2 C1 S1 119.5(4) . . ?
C18 C1 S1 120.6(3) . . ?
C1 C2 C3 122.7(4) . . ?
C2 C3 C16 116.4(4) . . ?
C2 C3 C4 124.2(4) . . ?
C16 C3 C4 119.3(4) . . ?
C13 C4 C3 117.8(5) . . ?
C13 C4 C5 117.9(4) . . ?
C3 C4 C5 124.3(4) . . ?
C6 C5 C10 116.2(5) . . ?
C6 C5 C4 124.9(4) . . ?
C10 C5 C4 118.6(5) . . ?
C7 C6 C5 122.5(5) . . ?
C6 C7 C8 120.4(6) . . ?
C9 C8 C7 118.9(5) . . ?
C8 C9 C10 122.9(5) . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 C5 118.6(5) . . ?
C11 C10 C5 119.2(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 C13 120.9(5) . . ?
C4 C13 C14 120.3(5) . . ?
C4 C13 C12 120.3(5) . . ?
C14 C13 C12 119.4(5) . . ?
C15 C14 C13 122.0(5) . . ?
C14 C15 C16 120.2(5) . . ?
C17 C16 C3 119.9(4) . . ?
C17 C16 C15 120.6(5) . . ?
C3 C16 C15 119.4(4) . . ?
C18 C17 C16 122.2(5) . . ?
C17 C18 C1 118.5(4) . . ?
C17 C18 S2 122.0(4) . . ?
C1 C18 S2 119.5(3) . . ?
N1 C19 C20 123.2(5) . . ?
C21 C20 C19 118.5(6) . . ?
C20 C21 C22 118.8(6) . . ?
C21 C22 C23 120.9(5) . . ?
N1 C23 C22 120.1(5) . . ?
N1 C23 C24 115.2(4) . . ?
C22 C23 C24 124.8(5) . . ?
N2 C24 C25 121.0(5) . . ?
N2 C24 C23 115.3(4) . . ?
C25 C24 C23 123.7(5) . . ?
C26 C25 C24 119.9(5) . . ?
C27 C26 C25 118.8(5) . . ?
C26 C27 C28 119.1(6) . . ?
N2 C28 C27 123.0(5) . . ?
Cl2 C29 Cl1 114.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        28.49
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1550056'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_date             2015-06-19T17:06:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '4(C36 H22 N2 Pt S2), 4(C6 H12)'
_chemical_formula_sum            'C168 H136 N8 Pt4 S8'
_chemical_formula_weight         3303.69
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   21.1835(3)
_cell_length_b                   21.2582(3)
_cell_length_c                   27.7753(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12507.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    16042
_cell_measurement_theta_min      2.588
_cell_measurement_theta_max      76.155

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

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2292
_exptl_crystal_size_mid          0.0327
_exptl_crystal_size_min          0.0306
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6560
_exptl_absorpt_coefficient_mu    9.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.199
_diffrn_reflns_number            45888
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         76.55
_diffrn_reflns_theta_full        76.55
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_reflns_number_total             23584
_reflns_number_gt                19856
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+9.4517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23584
_refine_ls_number_parameters     1477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1017
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_diff_density_max         1.82
_refine_diff_density_min         -1.416

#------------------ 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 0.0181 0.0091 '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 0.0311 0.018 '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'
Pt Pt -4.5932 6.9264 '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_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1A C 0.4055(4) 0.2851(3) -0.0505(3) 0.0365(17) Uani 1 d . . .
H1A H 0.449 0.2884 -0.0467 0.044 Uiso 1 calc R . .
C2A C 0.3782(4) 0.2264(4) -0.0574(3) 0.0383(17) Uani 1 d . . .
C3A C 0.3142(4) 0.2204(4) -0.0609(3) 0.0449(19) Uani 1 d . . .
C4A C 0.2752(5) 0.2736(4) -0.0609(3) 0.051(2) Uani 1 d . . .
H4A H 0.2317 0.2694 -0.0639 0.061 Uiso 1 calc R . .
C5A C 0.3029(4) 0.3335(4) -0.0564(3) 0.0415(19) Uani 1 d . . .
C6A C 0.2641(4) 0.3891(5) -0.0605(4) 0.057(2) Uani 1 d . . .
H6A H 0.2205 0.3847 -0.0623 0.068 Uiso 1 calc R . .
C7A C 0.2891(6) 0.4464(4) -0.0618(4) 0.063(3) Uani 1 d . . .
H7A H 0.2628 0.4813 -0.0649 0.076 Uiso 1 calc R . .
C8A C 0.3563(5) 0.4553(4) -0.0584(3) 0.051(2) Uani 1 d . . .
C9A C 0.3817(6) 0.5142(4) -0.0696(3) 0.060(3) Uani 1 d . . .
H9A H 0.3554 0.5482 -0.0759 0.072 Uiso 1 calc R . .
C10A C 0.4470(6) 0.5208(4) -0.0711(3) 0.053(2) Uani 1 d . . .
H10A H 0.4644 0.557 -0.0844 0.063 Uiso 1 calc R . .
C11A C 0.4868(5) 0.4743(4) -0.0529(3) 0.049(2) Uani 1 d . . .
C12A C 0.5528(6) 0.4825(5) -0.0517(4) 0.065(3) Uani 1 d . . .
H12A H 0.5702 0.5181 -0.066 0.078 Uiso 1 calc R . .
C13A C 0.5907(5) 0.4412(5) -0.0311(4) 0.062(3) Uani 1 d . . .
H13A H 0.6342 0.446 -0.0342 0.074 Uiso 1 calc R . .
C14A C 0.5666(4) 0.3896(4) -0.0042(3) 0.0473(19) Uani 1 d . . .
C15A C 0.6095(4) 0.3514(5) 0.0222(4) 0.057(2) Uani 1 d . . .
H15A H 0.6527 0.3559 0.0177 0.068 Uiso 1 calc R . .
C16A C 0.5873(5) 0.3089(5) 0.0536(4) 0.057(3) Uani 1 d . . .
H16A H 0.6157 0.2821 0.0688 0.069 Uiso 1 calc R . .
C17A C 0.5220(4) 0.3033(4) 0.0643(3) 0.0435(18) Uani 1 d . . .
C18A C 0.5001(5) 0.2665(4) 0.1031(3) 0.049(2) Uani 1 d . . .
H18A H 0.5278 0.2394 0.1188 0.058 Uiso 1 calc R . .
C19A C 0.4398(5) 0.2702(4) 0.1175(3) 0.053(2) Uani 1 d . . .
H19A H 0.4266 0.2466 0.1438 0.063 Uiso 1 calc R . .
C20A C 0.3964(4) 0.3091(4) 0.0936(3) 0.0422(18) Uani 1 d . . .
H20A H 0.3549 0.3121 0.1044 0.051 Uiso 1 calc R . .
C21A C 0.4160(4) 0.3428(4) 0.0541(3) 0.0362(16) Uani 1 d . . .
H21A H 0.3867 0.3674 0.0377 0.043 Uiso 1 calc R . .
C22A C 0.4775(4) 0.3413(4) 0.0380(3) 0.0341(16) Uani 1 d . . .
C23A C 0.5010(3) 0.3812(4) -0.0012(3) 0.0334(15) Uani 1 d . . .
C24A C 0.4603(4) 0.4172(4) -0.0332(3) 0.0370(16) Uani 1 d . . .
C25A C 0.3963(4) 0.4044(4) -0.0455(3) 0.0385(17) Uani 1 d . . .
C26A C 0.3678(4) 0.3399(4) -0.0495(3) 0.0406(17) Uani 1 d . . .
C27A C 0.4905(5) 0.0204(4) -0.0604(3) 0.048(2) Uani 1 d . . .
H27A H 0.5044 0.0619 -0.0622 0.058 Uiso 1 calc R . .
C28A C 0.5352(5) -0.0277(4) -0.0589(4) 0.056(2) Uani 1 d . . .
H28A H 0.5783 -0.0194 -0.0592 0.067 Uiso 1 calc R . .
C29A C 0.5115(6) -0.0891(4) -0.0570(4) 0.064(3) Uani 1 d . . .
H29A H 0.5391 -0.1231 -0.0574 0.077 Uiso 1 calc R . .
C30A C 0.4489(5) -0.0987(5) -0.0547(4) 0.061(3) Uani 1 d . . .
H30A H 0.4339 -0.1397 -0.0516 0.073 Uiso 1 calc R . .
C31A C 0.4065(5) -0.0507(4) -0.0567(3) 0.046(2) Uani 1 d . . .
C32A C 0.3392(6) -0.0569(4) -0.0560(3) 0.055(3) Uani 1 d . . .
C33A C 0.3071(5) -0.1140(5) -0.0528(3) 0.057(3) Uani 1 d . . .
H33A H 0.3301 -0.1512 -0.0508 0.069 Uiso 1 calc R . .
C34A C 0.2448(7) -0.1164(5) -0.0527(4) 0.072(3) Uani 1 d . . .
H34A H 0.2243 -0.155 -0.0509 0.087 Uiso 1 calc R . .
C35A C 0.2089(5) -0.0595(5) -0.0555(4) 0.059(3) Uani 1 d . . .
H35A H 0.165 -0.0596 -0.0556 0.071 Uiso 1 calc R . .
C36A C 0.2437(5) -0.0039(5) -0.0580(4) 0.055(2) Uani 1 d . . .
H36A H 0.222 0.034 -0.0595 0.066 Uiso 1 calc R . .
N1A N 0.4297(3) 0.0095(3) -0.0595(2) 0.0370(14) Uani 1 d . . .
N2A N 0.3060(4) -0.0028(3) -0.0584(2) 0.0431(17) Uani 1 d . . .
S1A S 0.42780(10) 0.15937(9) -0.06078(8) 0.0394(4) Uani 1 d . . .
S2A S 0.27940(10) 0.14515(10) -0.06654(8) 0.0442(4) Uani 1 d . . .
Pt1A Pt 0.360773(17) 0.077452(15) -0.061814(11) 0.03795(8) Uani 1 d . . .
C1B C 0.5033(4) 0.1058(5) 0.1949(3) 0.049(2) Uani 1 d . . .
H1B H 0.4879 0.1467 0.1958 0.059 Uiso 1 calc R . .
C2B C 0.5687(5) 0.0965(4) 0.1883(3) 0.048(2) Uani 1 d . . .
C3B C 0.5923(4) 0.0353(5) 0.1880(4) 0.049(2) Uani 1 d . . .
C4B C 0.5512(5) -0.0151(5) 0.1914(4) 0.058(2) Uani 1 d . . .
H4B H 0.5673 -0.0557 0.19 0.07 Uiso 1 calc R . .
C5B C 0.4859(5) -0.0064(5) 0.1970(3) 0.054(2) Uani 1 d . . .
C6B C 0.4442(5) -0.0585(5) 0.1951(4) 0.064(3) Uani 1 d . . .
H6B H 0.4605 -0.0991 0.1947 0.077 Uiso 1 calc R . .
C7B C 0.3806(5) -0.0498(5) 0.1940(4) 0.067(3) Uani 1 d . . .
H7B H 0.3542 -0.0846 0.192 0.081 Uiso 1 calc R . .
C8B C 0.3537(5) 0.0114(5) 0.1957(3) 0.053(2) Uani 1 d . . .
C9B C 0.2883(5) 0.0195(5) 0.1871(4) 0.057(2) Uani 1 d . . .
H9B H 0.2622 -0.0156 0.1852 0.068 Uiso 1 calc R . .
C10B C 0.2634(4) 0.0770(5) 0.1818(3) 0.050(2) Uani 1 d . . .
H10B H 0.222 0.0816 0.1712 0.06 Uiso 1 calc R . .
C11B C 0.2999(4) 0.1299(5) 0.1921(3) 0.048(2) Uani 1 d . . .
C12B C 0.2742(4) 0.1929(5) 0.1859(3) 0.052(2) Uani 1 d . . .
H12B H 0.2341 0.1975 0.1727 0.063 Uiso 1 calc R . .
C13B C 0.3066(5) 0.2442(5) 0.1985(3) 0.052(2) Uani 1 d . . .
H13B H 0.2919 0.2836 0.189 0.062 Uiso 1 calc R . .
C14B C 0.3632(5) 0.2400(4) 0.2264(3) 0.050(2) Uani 1 d . . .
C15B C 0.3889(4) 0.2929(5) 0.2470(4) 0.057(2) Uani 1 d . . .
H15B H 0.3735 0.3322 0.2382 0.069 Uiso 1 calc R . .
C16B C 0.4361(5) 0.2892(5) 0.2797(4) 0.062(3) Uani 1 d . . .
H16B H 0.455 0.3259 0.2907 0.074 Uiso 1 calc R . .
C17B C 0.4572(4) 0.2298(5) 0.2975(3) 0.048(2) Uani 1 d . . .
C18B C 0.4966(5) 0.2246(5) 0.3386(4) 0.058(3) Uani 1 d . . .
H18B H 0.513 0.2609 0.3524 0.069 Uiso 1 calc R . .
C19B C 0.5109(5) 0.1684(6) 0.3581(3) 0.061(3) Uani 1 d . . .
H19B H 0.5379 0.1661 0.3844 0.073 Uiso 1 calc R . .
C20B C 0.4847(5) 0.1135(6) 0.3385(3) 0.059(3) Uani 1 d . . .
H20B H 0.4938 0.0748 0.3525 0.071 Uiso 1 calc R . .
C21B C 0.4463(4) 0.1159(5) 0.2992(3) 0.0450(19) Uani 1 d . . .
H21B H 0.4294 0.0787 0.2872 0.054 Uiso 1 calc R . .
C22B C 0.4314(4) 0.1737(4) 0.2760(3) 0.0419(18) Uani 1 d . . .
C23B C 0.3871(3) 0.1790(4) 0.2360(3) 0.0368(17) Uani 1 d . . .
C24B C 0.3625(4) 0.1249(4) 0.2111(2) 0.0425(18) Uani 1 d . . .
C25B C 0.3914(4) 0.0641(4) 0.2043(3) 0.0408(18) Uani 1 d . . .
C26B C 0.4612(4) 0.0569(4) 0.1999(3) 0.0431(19) Uani 1 d . . .
C27B C 0.7412(6) 0.2589(5) 0.1860(4) 0.072(3) Uani 1 d . . .
H27B H 0.6974 0.2617 0.1843 0.087 Uiso 1 calc R . .
C28B C 0.7738(6) 0.3134(6) 0.1885(5) 0.079(4) Uani 1 d . . .
H28B H 0.7541 0.3524 0.19 0.095 Uiso 1 calc R . .
C29B C 0.8413(8) 0.3064(6) 0.1887(6) 0.093(4) Uani 1 d . . .
H29B H 0.8668 0.3421 0.1887 0.112 Uiso 1 calc R . .
C30B C 0.8693(6) 0.2471(5) 0.1888(5) 0.075(3) Uani 1 d . . .
H30B H 0.9129 0.242 0.1899 0.09 Uiso 1 calc R . .
C31B C 0.8287(5) 0.1959(5) 0.1872(4) 0.059(2) Uani 1 d . . .
C32B C 0.8534(5) 0.1306(4) 0.1883(3) 0.054(2) Uani 1 d . . .
C33B C 0.9168(6) 0.1165(6) 0.1920(4) 0.070(3) Uani 1 d . . .
H33B H 0.947 0.1482 0.1938 0.084 Uiso 1 calc R . .
C34B C 0.9341(5) 0.0532(6) 0.1930(4) 0.063(3) Uani 1 d . . .
H34B H 0.9763 0.042 0.1964 0.075 Uiso 1 calc R . .
C35B C 0.8885(5) 0.0074(5) 0.1890(4) 0.055(2) Uani 1 d . . .
H35B H 0.8995 -0.035 0.1892 0.066 Uiso 1 calc R . .
C36B C 0.8269(4) 0.0254(5) 0.1848(4) 0.056(2) Uani 1 d . . .
H36B H 0.7959 -0.0055 0.1823 0.067 Uiso 1 calc R . .
N1B N 0.7665(4) 0.2016(4) 0.1857(3) 0.056(2) Uani 1 d . . .
N2B N 0.8093(3) 0.0860(4) 0.1842(3) 0.0463(16) Uani 1 d . . .
S1B S 0.61970(11) 0.16058(11) 0.18200(9) 0.0510(5) Uani 1 d . . .
S2B S 0.67279(12) 0.02189(12) 0.17727(9) 0.0558(6) Uani 1 d . . .
Pt1B Pt 0.717213(18) 0.11774(2) 0.181970(14) 0.04836(9) Uani 1 d . . .
C1C C 0.6495(4) 0.2411(3) 0.4406(3) 0.0414(19) Uani 1 d . . .
H1C H 0.6084 0.226 0.4417 0.05 Uiso 1 calc R . .
C2C C 0.6596(4) 0.3051(4) 0.4358(3) 0.0418(18) Uani 1 d . . .
C3C C 0.7198(4) 0.3299(3) 0.4339(3) 0.0395(17) Uani 1 d . . .
C4C C 0.7710(4) 0.2893(4) 0.4360(3) 0.0402(17) Uani 1 d . . .
H4C H 0.8118 0.3054 0.4344 0.048 Uiso 1 calc R . .
C5C C 0.7618(5) 0.2232(4) 0.4405(3) 0.047(2) Uani 1 d . . .
C6C C 0.8152(5) 0.1813(5) 0.4360(4) 0.056(2) Uani 1 d . . .
H6C H 0.8562 0.197 0.4356 0.068 Uiso 1 calc R . .
C7C C 0.8042(5) 0.1177(5) 0.4324(4) 0.061(3) Uani 1 d . . .
H7C H 0.8381 0.0908 0.427 0.073 Uiso 1 calc R . .
C8C C 0.7438(5) 0.0926(4) 0.4366(3) 0.055(2) Uani 1 d . . .
C9C C 0.7361(6) 0.0271(4) 0.4275(3) 0.057(3) Uani 1 d . . .
H9C H 0.7714 0.0015 0.4237 0.068 Uiso 1 calc R . .
C10C C 0.6760(6) 0.0017(4) 0.4243(3) 0.057(3) Uani 1 d . . .
H10C H 0.6703 -0.0389 0.4126 0.068 Uiso 1 calc R . .
C11C C 0.6232(6) 0.0377(4) 0.4389(3) 0.052(2) Uani 1 d . . .
C12C C 0.5620(6) 0.0144(4) 0.4335(3) 0.054(3) Uani 1 d . . .
H12C H 0.5568 -0.0247 0.4191 0.065 Uiso 1 calc R . .
C13C C 0.5092(6) 0.0464(5) 0.4482(3) 0.060(3) Uani 1 d . . .
H13C H 0.469 0.0316 0.4411 0.072 Uiso 1 calc R . .
C14C C 0.5181(5) 0.1028(4) 0.4747(3) 0.051(2) Uani 1 d . . .
C15C C 0.4648(5) 0.1339(4) 0.4959(4) 0.055(2) Uani 1 d . . .
H15C H 0.4243 0.122 0.487 0.065 Uiso 1 calc R . .
C16C C 0.4727(5) 0.1809(4) 0.5291(4) 0.053(2) Uani 1 d . . .
H16C H 0.4375 0.2017 0.5411 0.063 Uiso 1 calc R . .
C17C C 0.5327(5) 0.1982(4) 0.5452(3) 0.046(2) Uani 1 d . . .
C18C C 0.5405(6) 0.2379(5) 0.5853(4) 0.059(3) Uani 1 d . . .
H18C H 0.5053 0.2568 0.5991 0.071 Uiso 1 calc R . .
C19C C 0.5991(6) 0.2491(4) 0.6043(3) 0.057(2) Uani 1 d . . .
H19C H 0.6037 0.2768 0.63 0.068 Uiso 1 calc R . .
C20C C 0.6531(5) 0.2183(4) 0.5846(3) 0.049(2) Uani 1 d . . .
H20C H 0.6926 0.224 0.5986 0.059 Uiso 1 calc R . .
C21C C 0.6467(5) 0.1802(4) 0.5450(3) 0.0429(19) Uani 1 d . . .
H21C H 0.682 0.1605 0.5321 0.051 Uiso 1 calc R . .
C22C C 0.5869(4) 0.1705(3) 0.5234(3) 0.0382(17) Uani 1 d . . .
C23C C 0.5790(4) 0.1268(3) 0.4829(3) 0.0373(16) Uani 1 d . . .
C24C C 0.6319(5) 0.0999(3) 0.4563(3) 0.0404(18) Uani 1 d . . .
C25C C 0.6920(5) 0.1291(4) 0.4471(3) 0.043(2) Uani 1 d . . .
C26C C 0.6994(4) 0.1986(3) 0.4439(3) 0.0388(18) Uani 1 d . . .
C27C C 0.4944(4) 0.4730(5) 0.4310(4) 0.054(2) Uani 1 d . . .
H27C H 0.4929 0.4294 0.4293 0.065 Uiso 1 calc R . .
C28C C 0.4360(6) 0.5066(6) 0.4295(5) 0.073(3) Uani 1 d . . .
H28C H 0.397 0.4868 0.4266 0.088 Uiso 1 calc R . .
C29C C 0.4426(6) 0.5713(5) 0.4326(4) 0.069(3) Uani 1 d . . .
H29C H 0.4066 0.5964 0.4328 0.083 Uiso 1 calc R . .
C30C C 0.5001(5) 0.5994(5) 0.4352(4) 0.064(3) Uani 1 d . . .
H30C H 0.5027 0.643 0.4368 0.077 Uiso 1 calc R . .
C31C C 0.5538(5) 0.5643(4) 0.4357(3) 0.048(2) Uani 1 d . . .
C32C C 0.6165(5) 0.5883(4) 0.4370(3) 0.046(2) Uani 1 d . . .
C33C C 0.6315(6) 0.6524(4) 0.4417(3) 0.063(3) Uani 1 d . . .
H33C H 0.5996 0.6821 0.4448 0.076 Uiso 1 calc R . .
C34C C 0.6936(5) 0.6708(4) 0.4416(3) 0.054(2) Uani 1 d . . .
H34C H 0.7033 0.7132 0.4448 0.065 Uiso 1 calc R . .
C35C C 0.7419(6) 0.6276(4) 0.4370(3) 0.056(2) Uani 1 d . . .
H35C H 0.7841 0.6399 0.4361 0.067 Uiso 1 calc R . .
C36C C 0.7240(5) 0.5649(4) 0.4336(3) 0.047(2) Uani 1 d . . .
H36C H 0.7557 0.5347 0.4318 0.056 Uiso 1 calc R . .
N1C N 0.5491(4) 0.4991(3) 0.4344(3) 0.0506(18) Uani 1 d . . .
N2C N 0.6659(4) 0.5461(3) 0.4329(3) 0.0443(16) Uani 1 d . . .
S1C S 0.59416(11) 0.35567(9) 0.43100(9) 0.0476(5) Uani 1 d . . .
S2C S 0.73257(11) 0.41110(10) 0.42627(8) 0.0479(5) Uani 1 d . . .
Pt1C Pt 0.63534(2) 0.453505(16) 0.430639(12) 0.04357(8) Uani 1 d . . .
C1D C 0.5465(4) 0.3480(4) 0.6977(3) 0.0346(16) Uani 1 d . . .
H1D H 0.5493 0.3049 0.7031 0.042 Uiso 1 calc R . .
C2D C 0.4873(4) 0.3749(4) 0.6908(3) 0.0411(18) Uani 1 d . . .
C3D C 0.4824(4) 0.4418(4) 0.6856(3) 0.0431(18) Uani 1 d . . .
C4D C 0.5363(4) 0.4763(4) 0.6824(3) 0.0471(19) Uani 1 d . . .
H4D H 0.5333 0.5194 0.6771 0.057 Uiso 1 calc R . .
C5D C 0.5962(5) 0.4490(5) 0.6867(3) 0.051(2) Uani 1 d . . .
C6D C 0.6538(4) 0.4855(5) 0.6799(3) 0.052(2) Uani 1 d . . .
H6D H 0.6516 0.5291 0.6772 0.063 Uiso 1 calc R . .
C7D C 0.7096(5) 0.4564(6) 0.6776(4) 0.064(3) Uani 1 d . . .
H7D H 0.7453 0.4802 0.6706 0.077 Uiso 1 calc R . .
C8D C 0.7168(4) 0.3921(5) 0.6851(3) 0.051(2) Uani 1 d . . .
C9D C 0.7752(4) 0.3621(6) 0.6748(3) 0.058(3) Uani 1 d . . .
H9D H 0.8106 0.386 0.667 0.069 Uiso 1 calc R . .
C10D C 0.7791(5) 0.2971(6) 0.6766(3) 0.062(3) Uani 1 d . . .
H10D H 0.8148 0.2773 0.6644 0.075 Uiso 1 calc R . .
C11D C 0.7306(4) 0.2607(5) 0.6962(3) 0.053(3) Uani 1 d . . .
C12D C 0.7358(5) 0.1936(5) 0.6993(3) 0.058(3) Uani 1 d . . .
H12D H 0.771 0.1736 0.6865 0.069 Uiso 1 calc R . .
C13D C 0.6917(5) 0.1602(5) 0.7201(4) 0.059(3) Uani 1 d . . .
H13D H 0.6926 0.1166 0.7172 0.071 Uiso 1 calc R . .
C14D C 0.6427(5) 0.1887(4) 0.7468(3) 0.052(2) Uani 1 d . . .
C15D C 0.6014(5) 0.1509(5) 0.7746(4) 0.060(3) Uani 1 d . . .
H15D H 0.6017 0.1075 0.7701 0.072 Uiso 1 calc R . .
C16D C 0.5618(6) 0.1757(4) 0.8071(4) 0.060(3) Uani 1 d . . .
H16D H 0.5334 0.1501 0.8233 0.071 Uiso 1 calc R . .
C17D C 0.5636(4) 0.2431(4) 0.8170(3) 0.0466(19) Uani 1 d . . .
C18D C 0.5322(5) 0.2674(5) 0.8572(3) 0.055(2) Uani 1 d . . .
H18D H 0.5053 0.2416 0.8749 0.066 Uiso 1 calc R . .
C19D C 0.5405(5) 0.3283(4) 0.8705(3) 0.049(2) Uani 1 d . . .
H19D H 0.5202 0.3437 0.8977 0.059 Uiso 1 calc R . .
C20D C 0.5798(4) 0.3683(4) 0.8432(3) 0.0421(18) Uani 1 d . . .
H20D H 0.5866 0.4096 0.8529 0.051 Uiso 1 calc R . .
C21D C 0.6083(4) 0.3453(4) 0.8018(2) 0.0372(17) Uani 1 d . . .
H21D H 0.6329 0.3722 0.7832 0.045 Uiso 1 calc R . .
C22D C 0.6009(4) 0.2827(4) 0.7873(3) 0.0376(17) Uani 1 d . . .
C23D C 0.6384(4) 0.2549(4) 0.7477(3) 0.0389(16) Uani 1 d . . .
C24D C 0.6763(4) 0.2906(4) 0.7151(3) 0.0428(19) Uani 1 d . . .
C25D C 0.6649(4) 0.3561(5) 0.7003(3) 0.046(2) Uani 1 d . . .
C26D C 0.6018(4) 0.3834(4) 0.6969(3) 0.0420(19) Uani 1 d . . .
C27D C 0.2798(4) 0.2659(4) 0.6854(4) 0.049(2) Uani 1 d . . .
H27D H 0.3213 0.2518 0.6833 0.059 Uiso 1 calc R . .
C28D C 0.2303(5) 0.2215(5) 0.6847(4) 0.061(3) Uani 1 d . . .
H28D H 0.2383 0.1786 0.6828 0.073 Uiso 1 calc R . .
C29D C 0.1692(5) 0.2449(5) 0.6871(4) 0.062(3) Uani 1 d . . .
H29D H 0.1349 0.2176 0.6859 0.074 Uiso 1 calc R . .
C30D C 0.1595(5) 0.3081(6) 0.6913(4) 0.063(3) Uani 1 d . . .
H30D H 0.1186 0.3235 0.6944 0.075 Uiso 1 calc R . .
C31D C 0.2096(4) 0.3495(5) 0.6909(3) 0.049(2) Uani 1 d . . .
C32D C 0.2026(4) 0.4175(5) 0.6930(3) 0.051(2) Uani 1 d . . .
C33D C 0.1462(5) 0.4498(6) 0.6976(3) 0.064(3) Uani 1 d . . .
H33D H 0.1085 0.4278 0.7002 0.076 Uiso 1 calc R . .
C34D C 0.1460(5) 0.5133(6) 0.6983(4) 0.065(3) Uani 1 d . . .
H34D H 0.1079 0.5349 0.6998 0.078 Uiso 1 calc R . .
C35D C 0.2015(5) 0.5459(6) 0.6968(4) 0.066(3) Uani 1 d . . .
H35D H 0.2018 0.5896 0.698 0.08 Uiso 1 calc R . .
C36D C 0.2567(4) 0.5127(4) 0.6936(4) 0.052(2) Uani 1 d . . .
H36D H 0.2947 0.5346 0.6933 0.063 Uiso 1 calc R . .
N1D N 0.2688(3) 0.3263(3) 0.6888(3) 0.0419(16) Uani 1 d . . .
N2D N 0.2580(4) 0.4500(4) 0.6908(3) 0.0506(18) Uani 1 d . . .
S1D S 0.42010(9) 0.32726(10) 0.68772(9) 0.0448(4) Uani 1 d . . .
S2D S 0.40686(10) 0.47564(10) 0.68066(9) 0.0462(5) Uani 1 d . . .
Pt1D Pt 0.338149(16) 0.395098(18) 0.686971(13) 0.04221(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
C1A C2A 1.388(11) . ?
C1A C26A 1.413(12) . ?
C1A H1A 0.93 . ?
C2A C3A 1.366(12) . ?
C2A S1A 1.772(8) . ?
C3A C4A 1.400(12) . ?
C3A S2A 1.768(9) . ?
C4A C5A 1.408(13) . ?
C4A H4A 0.93 . ?
C5A C26A 1.395(12) . ?
C5A C6A 1.444(11) . ?
C6A C7A 1.329(15) . ?
C6A H6A 0.93 . ?
C7A C8A 1.440(16) . ?
C7A H7A 0.93 . ?
C8A C9A 1.396(14) . ?
C8A C25A 1.421(12) . ?
C9A C10A 1.391(16) . ?
C9A H9A 0.93 . ?
C10A C11A 1.395(14) . ?
C10A H10A 0.93 . ?
C11A C12A 1.409(16) . ?
C11A C24A 1.444(12) . ?
C12A C13A 1.321(17) . ?
C12A H12A 0.93 . ?
C13A C14A 1.423(13) . ?
C13A H13A 0.93 . ?
C14A C23A 1.404(11) . ?
C14A C15A 1.421(14) . ?
C15A C16A 1.340(15) . ?
C15A H15A 0.93 . ?
C16A C17A 1.422(14) . ?
C16A H16A 0.93 . ?
C17A C18A 1.408(12) . ?
C17A C22A 1.439(11) . ?
C18A C19A 1.341(14) . ?
C18A H18A 0.93 . ?
C19A C20A 1.403(13) . ?
C19A H19A 0.93 . ?
C20A C21A 1.375(11) . ?
C20A H20A 0.93 . ?
C21A C22A 1.379(11) . ?
C21A H21A 0.93 . ?
C22A C23A 1.468(11) . ?
C23A C24A 1.456(11) . ?
C24A C25A 1.424(12) . ?
C25A C26A 1.502(11) . ?
C27A N1A 1.310(12) . ?
C27A C28A 1.394(12) . ?
C27A H27A 0.93 . ?
C28A C29A 1.399(13) . ?
C28A H28A 0.93 . ?
C29A C30A 1.345(16) . ?
C29A H29A 0.93 . ?
C30A C31A 1.361(14) . ?
C30A H30A 0.93 . ?
C31A N1A 1.372(10) . ?
C31A C32A 1.434(16) . ?
C32A N2A 1.348(13) . ?
C32A C33A 1.394(13) . ?
C33A C34A 1.322(17) . ?
C33A H33A 0.93 . ?
C34A C35A 1.430(17) . ?
C34A H34A 0.93 . ?
C35A C36A 1.394(12) . ?
C35A H35A 0.93 . ?
C36A N2A 1.322(13) . ?
C36A H36A 0.93 . ?
N1A Pt1A 2.054(7) . ?
N2A Pt1A 2.065(6) . ?
S1A Pt1A 2.2471(18) . ?
S2A Pt1A 2.249(2) . ?
C1B C26B 1.377(13) . ?
C1B C2B 1.411(13) . ?
C1B H1B 0.93 . ?
C2B C3B 1.395(12) . ?
C2B S1B 1.747(10) . ?
C3B C4B 1.383(14) . ?
C3B S2B 1.753(9) . ?
C4B C5B 1.404(15) . ?
C4B H4B 0.93 . ?
C5B C6B 1.418(15) . ?
C5B C26B 1.447(13) . ?
C6B C7B 1.359(15) . ?
C6B H6B 0.93 . ?
C7B C8B 1.422(14) . ?
C7B H7B 0.93 . ?
C8B C25B 1.395(13) . ?
C8B C9B 1.418(14) . ?
C9B C10B 1.338(14) . ?
C9B H9B 0.93 . ?
C10B C11B 1.395(14) . ?
C10B H10B 0.93 . ?
C11B C24B 1.431(12) . ?
C11B C12B 1.455(13) . ?
C12B C13B 1.336(15) . ?
C12B H12B 0.93 . ?
C13B C14B 1.432(14) . ?
C13B H13B 0.93 . ?
C14B C15B 1.374(14) . ?
C14B C23B 1.419(12) . ?
C15B C16B 1.351(15) . ?
C15B H15B 0.93 . ?
C16B C17B 1.428(14) . ?
C16B H16B 0.93 . ?
C17B C18B 1.419(13) . ?
C17B C22B 1.441(13) . ?
C18B C19B 1.345(16) . ?
C18B H18B 0.93 . ?
C19B C20B 1.403(15) . ?
C19B H19B 0.93 . ?
C20B C21B 1.362(12) . ?
C20B H20B 0.93 . ?
C21B C22B 1.423(12) . ?
C21B H21B 0.93 . ?
C22B C23B 1.458(11) . ?
C23B C24B 1.439(12) . ?
C24B C25B 1.443(12) . ?
C25B C26B 1.491(12) . ?
C27B N1B 1.332(14) . ?
C27B C28B 1.350(17) . ?
C27B H27B 0.93 . ?
C28B C29B 1.44(2) . ?
C28B H28B 0.93 . ?
C29B C30B 1.394(18) . ?
C29B H29B 0.93 . ?
C30B C31B 1.387(16) . ?
C30B H30B 0.93 . ?
C31B N1B 1.323(14) . ?
C31B C32B 1.485(14) . ?
C32B N2B 1.335(12) . ?
C32B C33B 1.381(16) . ?
C33B C34B 1.395(17) . ?
C33B H33B 0.93 . ?
C34B C35B 1.376(15) . ?
C34B H34B 0.93 . ?
C35B C36B 1.366(13) . ?
C35B H35B 0.93 . ?
C36B N2B 1.341(13) . ?
C36B H36B 0.93 . ?
N1B Pt1B 2.068(9) . ?
N2B Pt1B 2.065(7) . ?
S1B Pt1B 2.258(2) . ?
S2B Pt1B 2.248(3) . ?
C1C C2C 1.384(11) . ?
C1C C26C 1.394(12) . ?
C1C H1C 0.93 . ?
C2C C3C 1.382(13) . ?
C2C S1C 1.758(9) . ?
C3C C4C 1.387(11) . ?
C3C S2C 1.759(7) . ?
C4C C5C 1.425(11) . ?
C4C H4C 0.93 . ?
C5C C26C 1.424(13) . ?
C5C C6C 1.446(13) . ?
C6C C7C 1.374(14) . ?
C6C H6C 0.93 . ?
C7C C8C 1.392(15) . ?
C7C H7C 0.93 . ?
C8C C25C 1.374(13) . ?
C8C C9C 1.425(13) . ?
C9C C10C 1.387(16) . ?
C9C H9C 0.93 . ?
C10C C11C 1.415(14) . ?
C10C H10C 0.93 . ?
C11C C12C 1.395(15) . ?
C11C C24C 1.421(11) . ?
C12C C13C 1.370(16) . ?
C12C H12C 0.93 . ?
C13C C14C 1.421(13) . ?
C13C H13C 0.93 . ?
C14C C23C 1.404(13) . ?
C14C C15C 1.435(14) . ?
C15C C16C 1.367(14) . ?
C15C H15C 0.93 . ?
C16C C17C 1.398(14) . ?
C16C H16C 0.93 . ?
C17C C18C 1.407(13) . ?
C17C C22C 1.425(12) . ?
C18C C19C 1.371(16) . ?
C18C H18C 0.93 . ?
C19C C20C 1.427(14) . ?
C19C H19C 0.93 . ?
C20C C21C 1.375(11) . ?
C20C H20C 0.93 . ?
C21C C22C 1.415(13) . ?
C21C H21C 0.93 . ?
C22C C23C 1.468(10) . ?
C23C C24C 1.458(12) . ?
C24C C25C 1.440(13) . ?
C25C C26C 1.488(11) . ?
C27C N1C 1.287(13) . ?
C27C C28C 1.430(15) . ?
C27C H27C 0.93 . ?
C28C C29C 1.386(16) . ?
C28C H28C 0.93 . ?
C29C C30C 1.357(16) . ?
C29C H29C 0.93 . ?
C30C C31C 1.360(14) . ?
C30C H30C 0.93 . ?
C31C N1C 1.390(11) . ?
C31C C32C 1.424(14) . ?
C32C N2C 1.383(12) . ?
C32C C33C 1.404(13) . ?
C33C C34C 1.373(16) . ?
C33C H33C 0.93 . ?
C34C C35C 1.381(14) . ?
C34C H34C 0.93 . ?
C35C C36C 1.389(12) . ?
C35C H35C 0.93 . ?
C36C N2C 1.296(13) . ?
C36C H36C 0.93 . ?
N1C Pt1C 2.071(8) . ?
N2C Pt1C 2.072(7) . ?
S1C Pt1C 2.255(2) . ?
S2C Pt1C 2.252(2) . ?
C1D C2D 1.391(11) . ?
C1D C26D 1.393(12) . ?
C1D H1D 0.93 . ?
C2D C3D 1.435(12) . ?
C2D S1D 1.749(8) . ?
C3D C4D 1.361(12) . ?
C3D S2D 1.759(9) . ?
C4D C5D 1.399(13) . ?
C4D H4D 0.93 . ?
C5D C26D 1.428(14) . ?
C5D C6D 1.458(12) . ?
C6D C7D 1.336(15) . ?
C6D H6D 0.93 . ?
C7D C8D 1.393(16) . ?
C7D H7D 0.93 . ?
C8D C25D 1.404(13) . ?
C8D C9D 1.421(13) . ?
C9D C10D 1.385(16) . ?
C9D H9D 0.93 . ?
C10D C11D 1.398(15) . ?
C10D H10D 0.93 . ?
C11D C24D 1.415(12) . ?
C11D C12D 1.434(16) . ?
C12D C13D 1.307(15) . ?
C12D H12D 0.93 . ?
C13D C14D 1.414(13) . ?
C13D H13D 0.93 . ?
C14D C23D 1.410(12) . ?
C14D C15D 1.417(15) . ?
C15D C16D 1.340(15) . ?
C15D H15D 0.93 . ?
C16D C17D 1.459(12) . ?
C16D H16D 0.93 . ?
C17D C18D 1.396(13) . ?
C17D C22D 1.420(12) . ?
C18D C19D 1.359(13) . ?
C18D H18D 0.93 . ?
C19D C20D 1.410(12) . ?
C19D H19D 0.93 . ?
C20D C21D 1.388(10) . ?
C20D H20D 0.93 . ?
C21D C22D 1.399(12) . ?
C21D H21D 0.93 . ?
C22D C23D 1.479(10) . ?
C23D C24D 1.429(12) . ?
C24D C25D 1.470(14) . ?
C25D C26D 1.461(12) . ?
C27D N1D 1.309(11) . ?
C27D C28D 1.409(12) . ?
C27D H27D 0.93 . ?
C28D C29D 1.390(15) . ?
C28D H28D 0.93 . ?
C29D C30D 1.365(16) . ?
C29D H29D 0.93 . ?
C30D C31D 1.378(14) . ?
C30D H30D 0.93 . ?
C31D N1D 1.348(12) . ?
C31D C32D 1.456(15) . ?
C32D N2D 1.364(12) . ?
C32D C33D 1.382(14) . ?
C33D C34D 1.350(16) . ?
C33D H33D 0.93 . ?
C34D C35D 1.365(16) . ?
C34D H34D 0.93 . ?
C35D C36D 1.369(14) . ?
C35D H35D 0.93 . ?
C36D N2D 1.335(13) . ?
C36D H36D 0.93 . ?
N1D Pt1D 2.072(7) . ?
N2D Pt1D 2.062(8) . ?
S1D Pt1D 2.257(2) . ?
S2D Pt1D 2.254(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
C2A C1A C26A 120.6(8) . . ?
C2A C1A H1A 119.7 . . ?
C26A C1A H1A 119.7 . . ?
C3A C2A C1A 120.4(8) . . ?
C3A C2A S1A 120.7(7) . . ?
C1A C2A S1A 118.9(6) . . ?
C2A C3A C4A 120.7(9) . . ?
C2A C3A S2A 120.3(7) . . ?
C4A C3A S2A 119.0(7) . . ?
C3A C4A C5A 119.0(8) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C26A C5A C4A 120.7(8) . . ?
C26A C5A C6A 119.5(8) . . ?
C4A C5A C6A 119.8(8) . . ?
C7A C6A C5A 121.7(9) . . ?
C7A C6A H6A 119.1 . . ?
C5A C6A H6A 119.1 . . ?
C6A C7A C8A 120.8(9) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C9A C8A C25A 120.7(10) . . ?
C9A C8A C7A 118.9(9) . . ?
C25A C8A C7A 120.5(9) . . ?
C10A C9A C8A 118.7(9) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9A C10A C11A 121.3(9) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A C12A 121.4(9) . . ?
C10A C11A C24A 119.8(10) . . ?
C12A C11A C24A 118.8(9) . . ?
C13A C12A C11A 122.1(9) . . ?
C13A C12A H12A 119 . . ?
C11A C12A H12A 119 . . ?
C12A C13A C14A 121.5(10) . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A H13A 119.3 . . ?
C23A C14A C15A 122.0(8) . . ?
C23A C14A C13A 118.9(9) . . ?
C15A C14A C13A 118.8(9) . . ?
C16A C15A C14A 119.8(9) . . ?
C16A C15A H15A 120.1 . . ?
C14A C15A H15A 120.1 . . ?
C15A C16A C17A 122.2(9) . . ?
C15A C16A H16A 118.9 . . ?
C17A C16A H16A 118.9 . . ?
C18A C17A C16A 121.8(9) . . ?
C18A C17A C22A 119.0(8) . . ?
C16A C17A C22A 118.9(8) . . ?
C19A C18A C17A 120.5(8) . . ?
C19A C18A H18A 119.7 . . ?
C17A C18A H18A 119.7 . . ?
C18A C19A C20A 121.2(8) . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A H19A 119.4 . . ?
C21A C20A C19A 119.1(8) . . ?
C21A C20A H20A 120.5 . . ?
C19A C20A H20A 120.5 . . ?
C20A C21A C22A 122.1(8) . . ?
C20A C21A H21A 118.9 . . ?
C22A C21A H21A 118.9 . . ?
C21A C22A C17A 117.9(7) . . ?
C21A C22A C23A 123.1(7) . . ?
C17A C22A C23A 118.7(7) . . ?
C14A C23A C24A 118.9(7) . . ?
C14A C23A C22A 116.9(7) . . ?
C24A C23A C22A 123.9(7) . . ?
C25A C24A C11A 116.2(8) . . ?
C25A C24A C23A 127.4(7) . . ?
C11A C24A C23A 116.3(8) . . ?
C8A C25A C24A 118.8(8) . . ?
C8A C25A C26A 115.9(8) . . ?
C24A C25A C26A 125.2(7) . . ?
C5A C26A C1A 118.3(8) . . ?
C5A C26A C25A 119.7(8) . . ?
C1A C26A C25A 121.8(8) . . ?
N1A C27A C28A 122.5(9) . . ?
N1A C27A H27A 118.7 . . ?
C28A C27A H27A 118.7 . . ?
C27A C28A C29A 116.3(10) . . ?
C27A C28A H28A 121.9 . . ?
C29A C28A H28A 121.9 . . ?
C30A C29A C28A 119.9(9) . . ?
C30A C29A H29A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
C29A C30A C31A 122.2(10) . . ?
C29A C30A H30A 118.9 . . ?
C31A C30A H30A 118.9 . . ?
C30A C31A N1A 117.9(9) . . ?
C30A C31A C32A 125.9(9) . . ?
N1A C31A C32A 116.3(9) . . ?
N2A C32A C33A 119.5(11) . . ?
N2A C32A C31A 116.0(8) . . ?
C33A C32A C31A 124.5(10) . . ?
C34A C33A C32A 121.4(12) . . ?
C34A C33A H33A 119.3 . . ?
C32A C33A H33A 119.3 . . ?
C33A C34A C35A 119.9(10) . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A H34A 120.1 . . ?
C36A C35A C34A 116.0(10) . . ?
C36A C35A H35A 122 . . ?
C34A C35A H35A 122 . . ?
N2A C36A C35A 122.9(10) . . ?
N2A C36A H36A 118.5 . . ?
C35A C36A H36A 118.5 . . ?
C27A N1A C31A 121.2(8) . . ?
C27A N1A Pt1A 125.0(6) . . ?
C31A N1A Pt1A 113.8(6) . . ?
C36A N2A C32A 120.3(8) . . ?
C36A N2A Pt1A 125.2(7) . . ?
C32A N2A Pt1A 114.5(6) . . ?
C2A S1A Pt1A 104.4(3) . . ?
C3A S2A Pt1A 104.7(3) . . ?
N1A Pt1A N2A 79.4(3) . . ?
N1A Pt1A S1A 95.48(19) . . ?
N2A Pt1A S1A 174.0(2) . . ?
N1A Pt1A S2A 174.93(19) . . ?
N2A Pt1A S2A 95.8(2) . . ?
S1A Pt1A S2A 89.37(8) . . ?
C26B C1B C2B 123.0(9) . . ?
C26B C1B H1B 118.5 . . ?
C2B C1B H1B 118.5 . . ?
C3B C2B C1B 118.9(9) . . ?
C3B C2B S1B 120.3(7) . . ?
C1B C2B S1B 120.8(7) . . ?
C4B C3B C2B 119.7(8) . . ?
C4B C3B S2B 119.9(7) . . ?
C2B C3B S2B 120.1(8) . . ?
C3B C4B C5B 121.8(10) . . ?
C3B C4B H4B 119.1 . . ?
C5B C4B H4B 119.1 . . ?
C4B C5B C6B 120.6(9) . . ?
C4B C5B C26B 119.0(10) . . ?
C6B C5B C26B 120.1(9) . . ?
C7B C6B C5B 120.9(10) . . ?
C7B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6B C7B C8B 121.3(11) . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C25B C8B C9B 119.4(9) . . ?
C25B C8B C7B 120.8(9) . . ?
C9B C8B C7B 119.8(10) . . ?
C10B C9B C8B 120.9(10) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 119.7(9) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
C10B C11B C24B 121.9(9) . . ?
C10B C11B C12B 120.6(9) . . ?
C24B C11B C12B 117.4(9) . . ?
C13B C12B C11B 121.9(9) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C14B 121.4(9) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C15B C14B C23B 121.9(9) . . ?
C15B C14B C13B 120.5(9) . . ?
C23B C14B C13B 117.2(9) . . ?
C16B C15B C14B 121.7(9) . . ?
C16B C15B H15B 119.2 . . ?
C14B C15B H15B 119.2 . . ?
C15B C16B C17B 121.0(9) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B H16B 119.5 . . ?
C18B C17B C16B 122.2(9) . . ?
C18B C17B C22B 119.5(9) . . ?
C16B C17B C22B 117.9(9) . . ?
C19B C18B C17B 121.7(10) . . ?
C19B C18B H18B 119.2 . . ?
C17B C18B H18B 119.2 . . ?
C18B C19B C20B 119.6(9) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C21B C20B C19B 121.0(10) . . ?
C21B C20B H20B 119.5 . . ?
C19B C20B H20B 119.5 . . ?
C20B C21B C22B 121.9(9) . . ?
C20B C21B H21B 119.1 . . ?
C22B C21B H21B 119.1 . . ?
C21B C22B C17B 116.2(8) . . ?
C21B C22B C23B 123.6(8) . . ?
C17B C22B C23B 119.8(8) . . ?
C14B C23B C24B 120.8(7) . . ?
C14B C23B C22B 116.2(8) . . ?
C24B C23B C22B 122.6(7) . . ?
C11B C24B C23B 116.9(8) . . ?
C11B C24B C25B 114.3(8) . . ?
C23B C24B C25B 128.7(7) . . ?
C8B C25B C24B 119.9(8) . . ?
C8B C25B C26B 118.1(8) . . ?
C24B C25B C26B 121.5(8) . . ?
C1B C26B C5B 117.5(8) . . ?
C1B C26B C25B 125.0(8) . . ?
C5B C26B C25B 117.4(9) . . ?
N1B C27B C28B 125.4(13) . . ?
N1B C27B H27B 117.3 . . ?
C28B C27B H27B 117.3 . . ?
C27B C28B C29B 114.9(13) . . ?
C27B C28B H28B 122.5 . . ?
C29B C28B H28B 122.5 . . ?
C30B C29B C28B 121.0(13) . . ?
C30B C29B H29B 119.5 . . ?
C28B C29B H29B 119.5 . . ?
C31B C30B C29B 116.5(12) . . ?
C31B C30B H30B 121.8 . . ?
C29B C30B H30B 121.8 . . ?
N1B C31B C30B 123.2(11) . . ?
N1B C31B C32B 115.9(10) . . ?
C30B C31B C32B 120.9(10) . . ?
N2B C32B C33B 122.2(10) . . ?
N2B C32B C31B 114.6(9) . . ?
C33B C32B C31B 123.2(10) . . ?
C32B C33B C34B 117.7(11) . . ?
C32B C33B H33B 121.1 . . ?
C34B C33B H33B 121.1 . . ?
C35B C34B C33B 119.9(10) . . ?
C35B C34B H34B 120.1 . . ?
C33B C34B H34B 120.1 . . ?
C36B C35B C34B 118.6(11) . . ?
C36B C35B H35B 120.7 . . ?
C34B C35B H35B 120.7 . . ?
N2B C36B C35B 122.4(10) . . ?
N2B C36B H36B 118.8 . . ?
C35B C36B H36B 118.8 . . ?
C31B N1B C27B 118.9(10) . . ?
C31B N1B Pt1B 115.2(8) . . ?
C27B N1B Pt1B 125.8(8) . . ?
C32B N2B C36B 119.1(8) . . ?
C32B N2B Pt1B 115.6(6) . . ?
C36B N2B Pt1B 125.2(6) . . ?
C2B S1B Pt1B 104.6(3) . . ?
C3B S2B Pt1B 104.5(3) . . ?
N2B Pt1B N1B 78.6(3) . . ?
N2B Pt1B S2B 95.8(2) . . ?
N1B Pt1B S2B 174.4(2) . . ?
N2B Pt1B S1B 175.0(2) . . ?
N1B Pt1B S1B 96.6(2) . . ?
S2B Pt1B S1B 89.01(9) . . ?
C2C C1C C26C 121.9(9) . . ?
C2C C1C H1C 119.1 . . ?
C26C C1C H1C 119.1 . . ?
C3C C2C C1C 121.3(8) . . ?
C3C C2C S1C 119.5(6) . . ?
C1C C2C S1C 119.2(7) . . ?
C2C C3C C4C 118.9(7) . . ?
C2C C3C S2C 121.4(6) . . ?
C4C C3C S2C 119.7(7) . . ?
C3C C4C C5C 120.7(8) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C26C C5C C4C 119.7(8) . . ?
C26C C5C C6C 120.4(8) . . ?
C4C C5C C6C 119.5(9) . . ?
C7C C6C C5C 118.6(10) . . ?
C7C C6C H6C 120.7 . . ?
C5C C6C H6C 120.7 . . ?
C6C C7C C8C 121.8(9) . . ?
C6C C7C H7C 119.1 . . ?
C8C C7C H7C 119.1 . . ?
C25C C8C C7C 122.4(9) . . ?
C25C C8C C9C 119.9(11) . . ?
C7C C8C C9C 117.7(10) . . ?
C10C C9C C8C 119.8(10) . . ?
C10C C9C H9C 120.1 . . ?
C8C C9C H9C 120.1 . . ?
C9C C10C C11C 119.8(9) . . ?
C9C C10C H10C 120.1 . . ?
C11C C10C H10C 120.1 . . ?
C12C C11C C10C 120.7(9) . . ?
C12C C11C C24C 119.2(10) . . ?
C10C C11C C24C 119.9(10) . . ?
C13C C12C C11C 123.4(8) . . ?
C13C C12C H12C 118.3 . . ?
C11C C12C H12C 118.3 . . ?
C12C C13C C14C 117.7(10) . . ?
C12C C13C H13C 121.2 . . ?
C14C C13C H13C 121.2 . . ?
C23C C14C C13C 120.8(10) . . ?
C23C C14C C15C 119.2(8) . . ?
C13C C14C C15C 119.9(10) . . ?
C16C C15C C14C 121.1(9) . . ?
C16C C15C H15C 119.5 . . ?
C14C C15C H15C 119.5 . . ?
C15C C16C C17C 121.3(9) . . ?
C15C C16C H16C 119.4 . . ?
C17C C16C H16C 119.4 . . ?
C16C C17C C18C 121.2(9) . . ?
C16C C17C C22C 119.2(8) . . ?
C18C C17C C22C 119.4(9) . . ?
C19C C18C C17C 121.0(9) . . ?
C19C C18C H18C 119.5 . . ?
C17C C18C H18C 119.5 . . ?
C18C C19C C20C 120.0(8) . . ?
C18C C19C H19C 120 . . ?
C20C C19C H19C 120 . . ?
C21C C20C C19C 119.8(9) . . ?
C21C C20C H20C 120.1 . . ?
C19C C20C H20C 120.1 . . ?
C20C C21C C22C 121.0(9) . . ?
C20C C21C H21C 119.5 . . ?
C22C C21C H21C 119.5 . . ?
C21C C22C C17C 118.7(7) . . ?
C21C C22C C23C 121.3(8) . . ?
C17C C22C C23C 119.6(8) . . ?
C14C C23C C24C 118.8(7) . . ?
C14C C23C C22C 117.3(8) . . ?
C24C C23C C22C 123.1(8) . . ?
C11C C24C C25C 117.0(9) . . ?
C11C C24C C23C 115.9(9) . . ?
C25C C24C C23C 127.0(7) . . ?
C8C C25C C24C 120.1(8) . . ?
C8C C25C C26C 117.6(9) . . ?
C24C C25C C26C 122.1(8) . . ?
C1C C26C C5C 117.4(7) . . ?
C1C C26C C25C 124.6(8) . . ?
C5C C26C C25C 117.8(8) . . ?
N1C C27C C28C 124.5(10) . . ?
N1C C27C H27C 117.8 . . ?
C28C C27C H27C 117.8 . . ?
C29C C28C C27C 114.0(11) . . ?
C29C C28C H28C 123 . . ?
C27C C28C H28C 123 . . ?
C30C C29C C28C 122.0(11) . . ?
C30C C29C H29C 119 . . ?
C28C C29C H29C 119 . . ?
C29C C30C C31C 120.7(10) . . ?
C29C C30C H30C 119.7 . . ?
C31C C30C H30C 119.7 . . ?
C30C C31C N1C 119.1(10) . . ?
C30C C31C C32C 125.8(9) . . ?
N1C C31C C32C 115.1(8) . . ?
N2C C32C C33C 117.8(10) . . ?
N2C C32C C31C 118.1(7) . . ?
C33C C32C C31C 124.1(9) . . ?
C34C C33C C32C 119.6(10) . . ?
C34C C33C H33C 120.2 . . ?
C32C C33C H33C 120.2 . . ?
C33C C34C C35C 121.4(9) . . ?
C33C C34C H34C 119.3 . . ?
C35C C34C H34C 119.3 . . ?
C34C C35C C36C 116.2(10) . . ?
C34C C35C H35C 121.9 . . ?
C36C C35C H35C 121.9 . . ?
N2C C36C C35C 123.9(9) . . ?
N2C C36C H36C 118.1 . . ?
C35C C36C H36C 118.1 . . ?
C27C N1C C31C 119.7(9) . . ?
C27C N1C Pt1C 126.0(7) . . ?
C31C N1C Pt1C 113.9(7) . . ?
C36C N2C C32C 121.1(7) . . ?
C36C N2C Pt1C 126.2(6) . . ?
C32C N2C Pt1C 112.5(6) . . ?
C2C S1C Pt1C 105.0(3) . . ?
C3C S2C Pt1C 104.2(3) . . ?
N1C Pt1C N2C 80.2(3) . . ?
N1C Pt1C S2C 175.7(2) . . ?
N2C Pt1C S2C 95.5(2) . . ?
N1C Pt1C S1C 95.2(2) . . ?
N2C Pt1C S1C 175.0(2) . . ?
S2C Pt1C S1C 89.13(8) . . ?
C2D C1D C26D 122.3(8) . . ?
C2D C1D H1D 118.9 . . ?
C26D C1D H1D 118.9 . . ?
C1D C2D C3D 119.2(8) . . ?
C1D C2D S1D 120.2(7) . . ?
C3D C2D S1D 120.6(6) . . ?
C4D C3D C2D 118.6(8) . . ?
C4D C3D S2D 122.6(7) . . ?
C2D C3D S2D 118.7(6) . . ?
C3D C4D C5D 122.2(9) . . ?
C3D C4D H4D 118.9 . . ?
C5D C4D H4D 118.9 . . ?
C4D C5D C26D 119.9(9) . . ?
C4D C5D C6D 121.8(9) . . ?
C26D C5D C6D 118.4(9) . . ?
C7D C6D C5D 120.0(10) . . ?
C7D C6D H6D 120 . . ?
C5D C6D H6D 120 . . ?
C6D C7D C8D 123.0(9) . . ?
C6D C7D H7D 118.5 . . ?
C8D C7D H7D 118.5 . . ?
C7D C8D C25D 119.7(9) . . ?
C7D C8D C9D 120.4(10) . . ?
C25D C8D C9D 119.9(10) . . ?
C10D C9D C8D 119.4(10) . . ?
C10D C9D H9D 120.3 . . ?
C8D C9D H9D 120.3 . . ?
C9D C10D C11D 121.5(9) . . ?
C9D C10D H10D 119.2 . . ?
C11D C10D H10D 119.2 . . ?
C10D C11D C24D 119.5(10) . . ?
C10D C11D C12D 121.2(9) . . ?
C24D C11D C12D 119.2(9) . . ?
C13D C12D C11D 120.8(9) . . ?
C13D C12D H12D 119.6 . . ?
C11D C12D H12D 119.6 . . ?
C12D C13D C14D 121.6(10) . . ?
C12D C13D H13D 119.2 . . ?
C14D C13D H13D 119.2 . . ?
C23D C14D C13D 119.0(10) . . ?
C23D C14D C15D 121.1(9) . . ?
C13D C14D C15D 119.7(9) . . ?
C16D C15D C14D 121.9(9) . . ?
C16D C15D H15D 119 . . ?
C14D C15D H15D 119 . . ?
C15D C16D C17D 120.0(10) . . ?
C15D C16D H16D 120 . . ?
C17D C16D H16D 120 . . ?
C18D C17D C22D 120.7(8) . . ?
C18D C17D C16D 120.2(9) . . ?
C22D C17D C16D 119.0(9) . . ?
C19D C18D C17D 120.5(9) . . ?
C19D C18D H18D 119.7 . . ?
C17D C18D H18D 119.7 . . ?
C18D C19D C20D 120.3(8) . . ?
C18D C19D H19D 119.8 . . ?
C20D C19D H19D 119.8 . . ?
C21D C20D C19D 119.3(8) . . ?
C21D C20D H20D 120.4 . . ?
C19D C20D H20D 120.4 . . ?
C20D C21D C22D 121.7(7) . . ?
C20D C21D H21D 119.2 . . ?
C22D C21D H21D 119.2 . . ?
C21D C22D C17D 117.3(7) . . ?
C21D C22D C23D 122.2(7) . . ?
C17D C22D C23D 119.7(8) . . ?
C14D C23D C24D 118.8(8) . . ?
C14D C23D C22D 116.5(8) . . ?
C24D C23D C22D 124.1(8) . . ?
C11D C24D C23D 116.9(9) . . ?
C11D C24D C25D 117.1(9) . . ?
C23D C24D C25D 126.0(8) . . ?
C8D C25D C26D 118.7(9) . . ?
C8D C25D C24D 118.1(8) . . ?
C26D C25D C24D 123.0(8) . . ?
C1D C26D C5D 117.4(8) . . ?
C1D C26D C25D 123.6(8) . . ?
C5D C26D C25D 118.6(9) . . ?
N1D C27D C28D 121.8(9) . . ?
N1D C27D H27D 119.1 . . ?
C28D C27D H27D 119.1 . . ?
C29D C28D C27D 116.9(10) . . ?
C29D C28D H28D 121.5 . . ?
C27D C28D H28D 121.5 . . ?
C30D C29D C28D 119.8(10) . . ?
C30D C29D H29D 120.1 . . ?
C28D C29D H29D 120.1 . . ?
C29D C30D C31D 120.8(10) . . ?
C29D C30D H30D 119.6 . . ?
C31D C30D H30D 119.6 . . ?
N1D C31D C30D 119.0(9) . . ?
N1D C31D C32D 117.4(8) . . ?
C30D C31D C32D 123.6(9) . . ?
N2D C32D C33D 119.8(10) . . ?
N2D C32D C31D 114.3(8) . . ?
C33D C32D C31D 125.9(10) . . ?
C34D C33D C32D 120.1(11) . . ?
C34D C33D H33D 119.9 . . ?
C32D C33D H33D 119.9 . . ?
C33D C34D C35D 120.2(10) . . ?
C33D C34D H34D 119.9 . . ?
C35D C34D H34D 119.9 . . ?
C34D C35D C36D 118.4(11) . . ?
C34D C35D H35D 120.8 . . ?
C36D C35D H35D 120.8 . . ?
N2D C36D C35D 122.5(10) . . ?
N2D C36D H36D 118.7 . . ?
C35D C36D H36D 118.7 . . ?
C27D N1D C31D 121.7(8) . . ?
C27D N1D Pt1D 124.4(6) . . ?
C31D N1D Pt1D 113.8(6) . . ?
C36D N2D C32D 118.9(9) . . ?
C36D N2D Pt1D 125.8(7) . . ?
C32D N2D Pt1D 115.2(7) . . ?
C2D S1D Pt1D 104.9(3) . . ?
C3D S2D Pt1D 105.7(3) . . ?
N2D Pt1D N1D 79.3(3) . . ?
N2D Pt1D S2D 96.1(2) . . ?
N1D Pt1D S2D 174.3(2) . . ?
N2D Pt1D S1D 173.7(2) . . ?
N1D Pt1D S1D 95.4(2) . . ?
S2D Pt1D S1D 89.39(8) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.083 0.897 0.185 163 51 ' '
2 -0.084 0.397 0.315 164 51 ' '
3 -0.087 0.596 0.676 146 46 ' '
4 0.087 0.096 0.824 146 47 ' '
5 0.150 0.506 0.997 307 91 ' '
6 0.350 0.494 0.497 307 91 ' '
7 0.413 0.903 0.324 146 47 ' '
8 0.417 0.103 0.684 164 51 ' '
9 0.583 0.603 0.816 163 51 ' '
10 0.587 0.403 0.176 146 46 ' '
11 0.650 0.994 0.003 307 91 ' '
12 0.850 1.006 0.503 307 91 ' '
_platon_squeeze_details          
;
The unit cell contains disordered cyclohexane molecules which were not modelled
but the corresponding density was taken into account using SQUEEZE/PLATON
procedure. The unit cell contains 12 holes with disordered solvent and each hole
of contains about 47 or 91 electrons which corresponds to 1 or 2 cyclohexane 
molecules per hole. The new composition (16 cyclohexane molecules per unit cell) was included in the calculation of the empirical formula, formula weight,
density, linear absorption coefficient and F(000).
;

# start Validation Reply Form
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains 16 cyclohexane molecules which were not 
modelled but the corresponding scattering contribution were taken into account
using SQUEEZE/PLATON procedure.
The new composition was included in the calculation of the empirical 
formula, molecular weight, density, linear absorption coefficient and F(000).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_(rac)-2b
_database_code_depnum_ccdc_archive 'CCDC 1550055'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 N2 Pt S2'
_chemical_formula_sum            'C36 H22 N2 Pt S2'
_chemical_formula_weight         741.77

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7082(5)
_cell_length_b                   10.5020(6)
_cell_length_c                   13.5980(9)
_cell_angle_alpha                85.164(5)
_cell_angle_beta                 77.659(5)
_cell_angle_gamma                88.955(4)
_cell_volume                     1349.53(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4421
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      25.80

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    5.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21885
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.80
_reflns_number_total             5163
_reflns_number_gt                3663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/1sq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0179P)²+1.9585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5163
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.41929(3) -0.48426(3) 0.25248(2) 0.04320(11) Uani 1 1 d . . .
S1 S 1.2570(2) -0.34682(19) 0.32812(15) 0.0525(5) Uani 1 1 d . . .
S2 S 1.2722(2) -0.52681(19) 0.15180(15) 0.0569(6) Uani 1 1 d . . .
N1 N 1.5657(6) -0.4580(5) 0.3386(4) 0.0442(15) Uani 1 1 d . . .
N2 N 1.5798(6) -0.5998(6) 0.1876(5) 0.0463(15) Uani 1 1 d . . .
C1 C 1.1279(7) -0.3337(6) 0.2555(5) 0.0389(16) Uani 1 1 d . . .
C2 C 1.0206(6) -0.2467(6) 0.2725(5) 0.0385(16) Uani 1 1 d . . .
H2 H 1.0181 -0.1925 0.3235 0.046 Uiso 1 1 calc R . .
C3 C 0.9142(7) -0.2351(6) 0.2168(5) 0.0363(15) Uani 1 1 d . . .
C4 C 0.7988(7) -0.1442(6) 0.2346(5) 0.0403(16) Uani 1 1 d . . .
C5 C 0.7956(7) -0.0355(7) 0.2943(5) 0.0454(18) Uani 1 1 d . . .
C6 C 0.9174(7) 0.0326(6) 0.3086(5) 0.0429(17) Uani 1 1 d . . .
C7 C 1.0516(7) 0.0442(6) 0.2344(5) 0.0412(17) Uani 1 1 d . . .
C8 C 1.0696(7) 0.0092(6) 0.1354(5) 0.0427(17) Uani 1 1 d . . .
H8 H 0.9941 -0.0268 0.1155 0.051 Uiso 1 1 calc R . .
C9 C 1.1956(8) 0.0265(7) 0.0664(6) 0.0504(19) Uani 1 1 d . . .
H9 H 1.2032 0.0041 0.0008 0.060 Uiso 1 1 calc R . .
C10 C 1.3118(8) 0.0774(7) 0.0945(7) 0.062(2) Uani 1 1 d . . .
H10 H 1.3990 0.0823 0.0499 0.075 Uiso 1 1 calc R . .
C11 C 1.2956(8) 0.1196(8) 0.1874(7) 0.062(2) Uani 1 1 d . . .
H11 H 1.3719 0.1579 0.2045 0.075 Uiso 1 1 calc R . .
C12 C 1.1671(8) 0.1074(7) 0.2596(6) 0.054(2) Uani 1 1 d . . .
C13 C 1.1484(10) 0.1614(8) 0.3539(7) 0.070(2) Uani 1 1 d . . .
H13 H 1.2256 0.1958 0.3727 0.084 Uiso 1 1 calc R . .
C14 C 1.0213(11) 0.1637(8) 0.4162(7) 0.074(3) Uani 1 1 d . . .
H14 H 1.0107 0.2043 0.4756 0.089 Uiso 1 1 calc R . .
C15 C 0.9015(9) 0.1048(7) 0.3931(6) 0.056(2) Uani 1 1 d . . .
C16 C 0.7647(9) 0.1273(8) 0.4520(6) 0.064(2) Uani 1 1 d . . .
H16 H 0.7547 0.1686 0.5109 0.077 Uiso 1 1 calc R . .
C17 C 0.6509(10) 0.0888(8) 0.4223(6) 0.071(3) Uani 1 1 d . . .
H17 H 0.5625 0.1164 0.4546 0.086 Uiso 1 1 calc R . .
C18 C 0.6604(8) 0.0077(7) 0.3435(6) 0.053(2) Uani 1 1 d . . .
C19 C 0.5388(8) -0.0296(8) 0.3126(7) 0.065(2) Uani 1 1 d . . .
H19 H 0.4511 0.0008 0.3438 0.078 Uiso 1 1 calc R . .
C20 C 0.5475(8) -0.1096(8) 0.2376(7) 0.064(2) Uani 1 1 d . . .
H20 H 0.4682 -0.1249 0.2122 0.077 Uiso 1 1 calc R . .
C21 C 0.6773(7) -0.1694(7) 0.1984(5) 0.0427(17) Uani 1 1 d . . .
C22 C 0.6813(7) -0.2618(7) 0.1262(5) 0.0516(19) Uani 1 1 d . . .
H22 H 0.6027 -0.2732 0.0991 0.062 Uiso 1 1 calc R . .
C23 C 0.7981(8) -0.3323(7) 0.0973(5) 0.0500(19) Uani 1 1 d . . .
H23 H 0.8025 -0.3858 0.0456 0.060 Uiso 1 1 calc R . .
C24 C 0.9148(7) -0.3261(6) 0.1445(5) 0.0400(16) Uani 1 1 d . . .
C25 C 1.0250(7) -0.4143(6) 0.1265(5) 0.0442(18) Uani 1 1 d . . .
H25 H 1.0260 -0.4716 0.0778 0.053 Uiso 1 1 calc R . .
C26 C 1.1327(7) -0.4193(6) 0.1789(5) 0.0398(16) Uani 1 1 d . . .
C27 C 1.5546(8) -0.3781(8) 0.4103(6) 0.058(2) Uani 1 1 d . . .
H27 H 1.4738 -0.3282 0.4240 0.069 Uiso 1 1 calc R . .
C28 C 1.6556(9) -0.3649(8) 0.4656(6) 0.064(2) Uani 1 1 d . . .
H28 H 1.6431 -0.3077 0.5154 0.077 Uiso 1 1 calc R . .
C29 C 1.7751(9) -0.4376(9) 0.4461(6) 0.069(2) Uani 1 1 d . . .
H29 H 1.8446 -0.4316 0.4831 0.082 Uiso 1 1 calc R . .
C30 C 1.7910(9) -0.5203(8) 0.3702(7) 0.064(2) Uani 1 1 d . . .
H30 H 1.8715 -0.5705 0.3557 0.077 Uiso 1 1 calc R . .
C31 C 1.6862(8) -0.5275(7) 0.3165(6) 0.053(2) Uani 1 1 d . . .
C32 C 1.6932(8) -0.6077(7) 0.2327(6) 0.052(2) Uani 1 1 d . . .
C33 C 1.8097(9) -0.6793(8) 0.1924(7) 0.066(2) Uani 1 1 d . . .
H33 H 1.8869 -0.6846 0.2229 0.079 Uiso 1 1 calc R . .
C34 C 1.8120(9) -0.7426(8) 0.1076(7) 0.073(3) Uani 1 1 d . . .
H34 H 1.8895 -0.7924 0.0819 0.088 Uiso 1 1 calc R . .
C35 C 1.6992(9) -0.7321(7) 0.0610(7) 0.067(2) Uani 1 1 d . . .
H35 H 1.6997 -0.7728 0.0028 0.080 Uiso 1 1 calc R . .
C36 C 1.5851(8) -0.6591(7) 0.1033(6) 0.058(2) Uani 1 1 d . . .
H36 H 1.5088 -0.6508 0.0719 0.070 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 N2 2.050(5) . ?
Pt1 N1 2.061(6) . ?
Pt1 S2 2.2527(19) . ?
Pt1 S1 2.2579(18) . ?
S1 C1 1.751(7) . ?
S2 C26 1.745(7) . ?
N1 C27 1.326(9) . ?
N1 C31 1.359(9) . ?
N2 C36 1.341(9) . ?
N2 C32 1.367(9) . ?
C1 C2 1.368(8) . ?
C1 C26 1.425(8) . ?
C2 C3 1.403(8) . ?
C3 C24 1.427(9) . ?
C3 C4 1.452(9) . ?
C4 C21 1.409(9) . ?
C4 C5 1.452(9) . ?
C5 C18 1.425(9) . ?
C5 C6 1.450(10) . ?
C6 C15 1.408(9) . ?
C6 C7 1.468(9) . ?
C7 C8 1.400(9) . ?
C7 C12 1.430(9) . ?
C8 C9 1.378(9) . ?
C9 C10 1.394(10) . ?
C10 C11 1.351(11) . ?
C11 C12 1.414(11) . ?
C12 C13 1.421(10) . ?
C13 C14 1.341(11) . ?
C14 C15 1.431(11) . ?
C15 C16 1.424(10) . ?
C16 C17 1.334(11) . ?
C17 C18 1.411(11) . ?
C18 C19 1.408(11) . ?
C19 C20 1.362(11) . ?
C20 C21 1.417(9) . ?
C21 C22 1.431(10) . ?
C22 C23 1.348(9) . ?
C23 C24 1.421(9) . ?
C24 C25 1.398(9) . ?
C25 C26 1.384(9) . ?
C27 C28 1.373(10) . ?
C28 C29 1.366(11) . ?
C29 C30 1.386(11) . ?
C30 C31 1.380(10) . ?
C31 C32 1.463(10) . ?
C32 C33 1.385(10) . ?
C33 C34 1.375(11) . ?
C34 C35 1.376(11) . ?
C35 C36 1.385(10) . ?

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 Pt1 N1 79.0(2) . . ?
N2 Pt1 S2 95.83(18) . . ?
N1 Pt1 S2 174.81(17) . . ?
N2 Pt1 S1 174.96(19) . . ?
N1 Pt1 S1 96.45(17) . . ?
S2 Pt1 S1 88.72(7) . . ?
C1 S1 Pt1 105.7(2) . . ?
C26 S2 Pt1 105.4(2) . . ?
C27 N1 C31 117.8(6) . . ?
C27 N1 Pt1 126.3(5) . . ?
C31 N1 Pt1 115.8(5) . . ?
C36 N2 C32 119.2(6) . . ?
C36 N2 Pt1 125.6(5) . . ?
C32 N2 Pt1 115.1(5) . . ?
C2 C1 C26 119.4(6) . . ?
C2 C1 S1 121.9(5) . . ?
C26 C1 S1 118.7(5) . . ?
C1 C2 C3 123.3(6) . . ?
C2 C3 C24 116.9(6) . . ?
C2 C3 C4 124.0(6) . . ?
C24 C3 C4 118.8(6) . . ?
C21 C4 C3 117.6(6) . . ?
C21 C4 C5 117.9(6) . . ?
C3 C4 C5 124.3(6) . . ?
C18 C5 C6 117.1(6) . . ?
C18 C5 C4 117.0(6) . . ?
C6 C5 C4 125.9(6) . . ?
C15 C6 C5 118.2(6) . . ?
C15 C6 C7 117.4(6) . . ?
C5 C6 C7 124.0(6) . . ?
C8 C7 C12 117.1(7) . . ?
C8 C7 C6 123.6(6) . . ?
C12 C7 C6 118.9(6) . . ?
C9 C8 C7 122.0(7) . . ?
C8 C9 C10 120.4(7) . . ?
C11 C10 C9 119.0(7) . . ?
C10 C11 C12 122.4(7) . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 C7 118.7(7) . . ?
C13 C12 C7 119.6(7) . . ?
C14 C13 C12 121.1(8) . . ?
C13 C14 C15 121.2(8) . . ?
C6 C15 C16 120.1(8) . . ?
C6 C15 C14 120.4(7) . . ?
C16 C15 C14 119.3(7) . . ?
C17 C16 C15 119.8(8) . . ?
C16 C17 C18 122.1(7) . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 C5 119.9(7) . . ?
C17 C18 C5 119.1(7) . . ?
C20 C19 C18 121.0(7) . . ?
C19 C20 C21 120.0(7) . . ?
C4 C21 C20 120.4(7) . . ?
C4 C21 C22 120.4(6) . . ?
C20 C21 C22 119.1(7) . . ?
C23 C22 C21 120.5(6) . . ?
C22 C23 C24 121.0(7) . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 C3 119.6(6) . . ?
C23 C24 C3 119.6(6) . . ?
C26 C25 C24 122.1(6) . . ?
C25 C26 C1 118.4(6) . . ?
C25 C26 S2 121.1(5) . . ?
C1 C26 S2 120.5(5) . . ?
N1 C27 C28 123.8(7) . . ?
C29 C28 C27 118.7(8) . . ?
C28 C29 C30 119.0(7) . . ?
C31 C30 C29 119.4(8) . . ?
N1 C31 C30 121.3(7) . . ?
N1 C31 C32 114.3(6) . . ?
C30 C31 C32 124.4(7) . . ?
N2 C32 C33 119.7(7) . . ?
N2 C32 C31 115.7(6) . . ?
C33 C32 C31 124.3(7) . . ?
C34 C33 C32 120.5(8) . . ?
C33 C34 C35 119.7(7) . . ?
C34 C35 C36 118.0(8) . . ?
N2 C36 C35 122.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.80
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.142
