# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ptps97
_database_code_depnum_ccdc_archive 'CCDC 1431425'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C37 H30 Cl2 P2 Pt S2'
_chemical_formula_weight         866.66

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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   'P 1 21/n 1'

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                   15.528(10)
_cell_length_b                   9.512(5)
_cell_length_c                   22.462(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.97(5)
_cell_angle_gamma                90.00
_cell_volume                     3316(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.23
_cell_measurement_theta_max      12.21

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   
;
psi-scan (North, A. C. T., Philips, D. C. & Mathews, F. S. (1968)
Acta Cryst. A24, 351-354
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega/2theta scan'
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        15
_diffrn_reflns_number            5839
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1843
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5839
_reflns_number_gt                3415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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.

Restraints included in order to have benzenes with reasonable geometry

The maximum and the minimum in the difference density map are near to the
Pt atom (1.05 A and 1.12 A respectively)
;

_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)+(0.1235P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5839
_refine_ls_number_parameters     397
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.007
_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
Pt Pt 0.75044(3) 0.39438(6) 0.01495(3) 0.0292(2) Uani 1 1 d . . .
S1 S 0.7376(3) 0.1786(5) -0.0320(2) 0.0449(11) Uani 1 1 d . . .
C11 C 0.7149(11) 0.2175(16) -0.1078(7) 0.043(4) Uani 1 1 d D . .
C12 C 0.7090(8) 0.3519(14) -0.1275(6) 0.029(4) Uani 1 1 d D . .
C13 C 0.6893(10) 0.3819(18) -0.1882(7) 0.046(5) Uani 1 1 d D . .
H13 H 0.6854 0.4744 -0.2014 0.056 Uiso 1 1 calc R . .
C14 C 0.6761(13) 0.273(2) -0.2273(7) 0.058(5) Uani 1 1 d D . .
H14 H 0.6646 0.2908 -0.2675 0.070 Uiso 1 1 calc R . .
C15 C 0.6803(13) 0.1334(19) -0.2058(8) 0.065(6) Uani 1 1 d D . .
H15 H 0.6696 0.0592 -0.2320 0.078 Uiso 1 1 calc R . .
C16 C 0.6997(13) 0.1059(17) -0.1477(7) 0.061(5) Uani 1 1 d D . .
H12 H 0.7029 0.0135 -0.1342 0.074 Uiso 1 1 calc R . .
P1 P 0.7286(2) 0.4956(4) -0.07549(17) 0.0292(9) Uani 1 1 d . . .
C31 C 0.6357(8) 0.6102(18) -0.0876(6) 0.034(3) Uani 1 1 d D . .
C32 C 0.5619(9) 0.591(2) -0.0535(8) 0.047(5) Uani 1 1 d D . .
H32 H 0.5619 0.5241 -0.0235 0.057 Uiso 1 1 calc R . .
C33 C 0.4896(11) 0.673(2) -0.0648(9) 0.056(5) Uani 1 1 d D . .
H33 H 0.4417 0.6609 -0.0416 0.067 Uiso 1 1 calc R . .
C34 C 0.4874(11) 0.769(2) -0.1092(8) 0.055(5) Uani 1 1 d D . .
H34 H 0.4376 0.8217 -0.1166 0.066 Uiso 1 1 calc R . .
C35 C 0.5569(12) 0.791(2) -0.1428(8) 0.059(5) Uani 1 1 d D . .
H35 H 0.5545 0.8580 -0.1730 0.071 Uiso 1 1 calc R . .
C36 C 0.6313(10) 0.7140(19) -0.1328(7) 0.046(4) Uani 1 1 d D . .
H36 H 0.6789 0.7304 -0.1558 0.055 Uiso 1 1 calc R . .
C51 C 0.8194(9) 0.5907(16) -0.1011(6) 0.038(4) Uani 1 1 d D . .
C52 C 0.8316(9) 0.7337(17) -0.0916(7) 0.037(4) Uani 1 1 d D . .
H52 H 0.7894 0.7851 -0.0729 0.045 Uiso 1 1 calc R . .
C53 C 0.9052(10) 0.802(2) -0.1096(8) 0.050(5) Uani 1 1 d D . .
H53 H 0.9113 0.8980 -0.1041 0.060 Uiso 1 1 calc R . .
C54 C 0.9684(12) 0.727(2) -0.1352(9) 0.062(6) Uani 1 1 d D . .
H54 H 1.0183 0.7728 -0.1462 0.075 Uiso 1 1 calc R . .
C55 C 0.9603(10) 0.587(2) -0.1450(9) 0.062(6) Uani 1 1 d D . .
H55 H 1.0037 0.5374 -0.1632 0.074 Uiso 1 1 calc R . .
C56 C 0.8868(9) 0.5188(19) -0.1277(7) 0.044(4) Uani 1 1 d D . .
H56 H 0.8819 0.4224 -0.1338 0.053 Uiso 1 1 calc R . .
S2 S 0.7797(3) 0.2620(5) 0.1003(2) 0.0450(11) Uani 1 1 d . . .
C21 C 0.7982(10) 0.3858(16) 0.1572(6) 0.042(4) Uani 1 1 d D . .
C22 C 0.7870(9) 0.5284(15) 0.1490(6) 0.031(3) Uani 1 1 d D . .
C23 C 0.7987(11) 0.6216(18) 0.1952(7) 0.054(5) Uani 1 1 d D . .
H23 H 0.7902 0.7174 0.1889 0.065 Uiso 1 1 calc R . .
C24 C 0.8233(14) 0.5724(19) 0.2514(7) 0.064(6) Uani 1 1 d D . .
H24 H 0.8299 0.6343 0.2832 0.077 Uiso 1 1 calc R . .
C25 C 0.8377(11) 0.4314(19) 0.2594(7) 0.057(6) Uani 1 1 d D . .
H25 H 0.8578 0.3991 0.2964 0.068 Uiso 1 1 calc R . .
C26 C 0.8232(12) 0.3365(17) 0.2139(7) 0.050(5) Uani 1 1 d D . .
H22 H 0.8299 0.2406 0.2207 0.060 Uiso 1 1 calc R . .
P2 P 0.7644(2) 0.5869(5) 0.07256(17) 0.0290(9) Uani 1 1 d . . .
C41 C 0.8532(8) 0.7026(14) 0.0592(6) 0.026(3) Uani 1 1 d D . .
C42 C 0.8580(9) 0.8447(16) 0.0743(7) 0.039(4) Uani 1 1 d D . .
H42 H 0.8098 0.8889 0.0893 0.046 Uiso 1 1 calc R . .
C43 C 0.9337(11) 0.9220(18) 0.0675(8) 0.050(5) Uani 1 1 d D . .
H43 H 0.9353 1.0169 0.0774 0.060 Uiso 1 1 calc R . .
C44 C 1.0046(11) 0.8585(17) 0.0466(8) 0.047(5) Uani 1 1 d D . .
H44 H 1.0548 0.9102 0.0420 0.057 Uiso 1 1 calc R . .
C45 C 1.0028(10) 0.719(2) 0.0322(8) 0.048(5) Uani 1 1 d D . .
H45 H 1.0521 0.6768 0.0181 0.058 Uiso 1 1 calc R . .
C46 C 0.9294(9) 0.6406(16) 0.0382(7) 0.037(4) Uani 1 1 d D . .
H46 H 0.9297 0.5457 0.0284 0.044 Uiso 1 1 calc R . .
C61 C 0.6691(9) 0.6996(16) 0.0773(6) 0.038(4) Uani 1 1 d D . .
C62 C 0.6578(10) 0.8190(19) 0.0427(7) 0.044(4) Uani 1 1 d D . .
H62 H 0.7000 0.8466 0.0167 0.053 Uiso 1 1 calc R . .
C63 C 0.5831(11) 0.897(2) 0.0472(8) 0.051(4) Uani 1 1 d D . .
H63 H 0.5772 0.9812 0.0264 0.062 Uiso 1 1 calc R . .
C64 C 0.5185(12) 0.8522(19) 0.0814(9) 0.061(6) Uani 1 1 d D . .
H64 H 0.4672 0.9026 0.0822 0.073 Uiso 1 1 calc R . .
C65 C 0.5284(11) 0.733(2) 0.1149(9) 0.057(5) Uani 1 1 d D . .
H65 H 0.4844 0.7049 0.1392 0.068 Uiso 1 1 calc R . .
C66 C 0.6035(9) 0.6546(18) 0.1130(8) 0.043(4) Uani 1 1 d D . .
H66 H 0.6096 0.5727 0.1354 0.051 Uiso 1 1 calc R . .
C C -0.015(2) 0.829(4) 0.2165(14) 0.146(16) Uani 1 1 d . . .
H0A H -0.0417 0.7930 0.1800 0.176 Uiso 1 1 calc R . .
H0B H -0.0182 0.7551 0.2460 0.176 Uiso 1 1 calc R . .
Cl1 Cl 0.0906(5) 0.8534(10) 0.2034(3) 0.113(3) Uani 1 1 d . . .
Cl2 Cl -0.0758(9) 0.9625(12) 0.2393(5) 0.165(5) Uani 1 1 d . . .



_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
Pt P2 2.249(4) . ?
Pt P1 2.263(4) . ?
Pt S1 2.313(5) . ?
Pt S2 2.326(4) . ?
S1 C11 1.767(15) . ?
C11 C12 1.354(18) . ?
C11 C16 1.40(2) . ?
C12 C13 1.418(18) . ?
C12 P1 1.816(13) . ?
C13 C14 1.37(3) . ?
C14 C15 1.415(18) . ?
C15 C16 1.355(18) . ?
P1 C51 1.786(16) . ?
P1 C31 1.821(16) . ?
C31 C32 1.411(17) . ?
C31 C36 1.416(18) . ?
C32 C33 1.38(2) . ?
C33 C34 1.36(2) . ?
C34 C35 1.35(2) . ?
C35 C36 1.38(2) . ?
C51 C52 1.389(18) . ?
C51 C56 1.401(18) . ?
C52 C53 1.385(19) . ?
C53 C54 1.35(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.38(2) . ?
S2 C21 1.754(16) . ?
C21 C22 1.380(18) . ?
C21 C26 1.40(2) . ?
C22 C23 1.373(17) . ?
C22 P2 1.827(14) . ?
C23 C24 1.39(2) . ?
C24 C25 1.371(18) . ?
C25 C26 1.377(18) . ?
P2 C41 1.798(14) . ?
P2 C61 1.833(16) . ?
C41 C42 1.395(17) . ?
C41 C46 1.416(17) . ?
C42 C43 1.400(19) . ?
C43 C44 1.35(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.374(19) . ?
C61 C62 1.383(18) . ?
C61 C66 1.388(17) . ?
C62 C63 1.38(2) . ?
C63 C64 1.35(2) . ?
C64 C65 1.36(2) . ?
C65 C66 1.39(2) . ?
C Cl2 1.67(4) . ?
C Cl1 1.69(3) . ?

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
P2 Pt P1 100.29(15) . . ?
P2 Pt S1 171.96(16) . . ?
P1 Pt S1 87.73(16) . . ?
P2 Pt S2 87.38(17) . . ?
P1 Pt S2 171.65(16) . . ?
S1 Pt S2 84.65(16) . . ?
C11 S1 Pt 105.4(6) . . ?
C12 C11 C16 119.9(10) . . ?
C12 C11 S1 121.4(11) . . ?
C16 C11 S1 118.7(9) . . ?
C11 C12 C13 120.9(12) . . ?
C11 C12 P1 119.5(11) . . ?
C13 C12 P1 119.6(11) . . ?
C14 C13 C12 119.2(10) . . ?
C13 C14 C15 119.3(10) . . ?
C16 C15 C14 121.0(12) . . ?
C15 C16 C11 119.7(11) . . ?
C51 P1 C12 106.9(6) . . ?
C51 P1 C31 106.2(7) . . ?
C12 P1 C31 103.9(7) . . ?
C51 P1 Pt 114.1(5) . . ?
C12 P1 Pt 105.9(5) . . ?
C31 P1 Pt 118.8(4) . . ?
C32 C31 C36 117.2(15) . . ?
C32 C31 P1 119.8(11) . . ?
C36 C31 P1 122.9(10) . . ?
C33 C32 C31 120.0(16) . . ?
C34 C33 C32 121.1(17) . . ?
C35 C34 C33 120.8(19) . . ?
C34 C35 C36 120.5(17) . . ?
C35 C36 C31 120.4(15) . . ?
C52 C51 C56 116.3(16) . . ?
C52 C51 P1 123.5(11) . . ?
C56 C51 P1 120.0(12) . . ?
C53 C52 C51 121.4(16) . . ?
C54 C53 C52 119.8(18) . . ?
C53 C54 C55 121(2) . . ?
C54 C55 C56 119.3(19) . . ?
C55 C56 C51 121.9(17) . . ?
C21 S2 Pt 105.1(5) . . ?
C22 C21 C26 118.8(10) . . ?
C22 C21 S2 123.0(11) . . ?
C26 C21 S2 118.2(9) . . ?
C23 C22 C21 121.3(13) . . ?
C23 C22 P2 122.0(11) . . ?
C21 C22 P2 116.5(10) . . ?
C22 C23 C24 119.7(11) . . ?
C25 C24 C23 119.3(11) . . ?
C24 C25 C26 121.5(13) . . ?
C25 C26 C21 119.3(10) . . ?
C41 P2 C22 102.7(6) . . ?
C41 P2 C61 106.1(6) . . ?
C22 P2 C61 104.7(7) . . ?
C41 P2 Pt 117.5(4) . . ?
C22 P2 Pt 107.7(5) . . ?
C61 P2 Pt 116.6(5) . . ?
C42 C41 C46 116.5(14) . . ?
C42 C41 P2 125.9(10) . . ?
C46 C41 P2 117.1(11) . . ?
C41 C42 C43 121.3(15) . . ?
C44 C43 C42 120.0(16) . . ?
C43 C44 C45 120.3(17) . . ?
C44 C45 C46 121.0(16) . . ?
C45 C46 C41 120.8(14) . . ?
C62 C61 C66 119.8(15) . . ?
C62 C61 P2 122.4(11) . . ?
C66 C61 P2 117.6(12) . . ?
C63 C62 C61 119.4(16) . . ?
C64 C63 C62 120.8(17) . . ?
C63 C64 C65 120.2(19) . . ?
C64 C65 C66 120.7(17) . . ?
C61 C66 C65 119.0(16) . . ?
Cl2 C Cl1 121(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         5.431
_refine_diff_density_min         -4.433
_refine_diff_density_rms         0.339
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Et2O'
####################################################################### 
# 
# 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_ptps96ccd
_database_code_depnum_ccdc_archive 'CCDC 1431426'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C36 H28 P2 Pt S2'
_chemical_formula_weight         781.73

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'
P P 0.1023 0.0942 '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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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                   9.7696(8)
_cell_length_b                   12.9072(11)
_cell_length_c                   12.8003(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.244(8)
_cell_angle_gamma                90.00
_cell_volume                     1514.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    4.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_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  'Kuma KM4CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12570
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.88
_reflns_number_total             3110
_reflns_number_gt                2044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KM4CCD
_computing_cell_refinement       KM4CCD
_computing_data_reduction        KM4RED
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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.

Restraints included in order to have reasonable benzene bond lengths
;

_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)+(0.0132P)²+5.7200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3110
_refine_ls_number_parameters     187
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.0000 0.03642(15) Uani 1 2 d S . .
S S -0.2419(2) 0.0154(2) -0.01428(15) 0.0532(6) Uani 1 1 d . . .
P P 0.0571(2) 0.08913(16) 0.16451(14) 0.0359(5) Uani 1 1 d . . .
C1 C -0.1133(8) 0.1329(6) 0.1777(5) 0.040(2) Uani 1 1 d D . .
C2 C -0.2412(8) 0.0945(6) 0.1005(6) 0.042(2) Uani 1 1 d D . .
C3 C -0.3736(9) 0.1197(6) 0.1138(6) 0.050(2) Uani 1 1 d D . .
H3 H -0.4602 0.0938 0.0635 0.060 Uiso 1 1 calc R . .
C4 C -0.3781(10) 0.1821(6) 0.2000(6) 0.050(2) Uani 1 1 d D . .
H4 H -0.4668 0.1951 0.2093 0.060 Uiso 1 1 calc R . .
C5 C -0.2509(9) 0.2257(6) 0.2731(7) 0.050(2) Uani 1 1 d D . .
H5 H -0.2543 0.2722 0.3277 0.060 Uiso 1 1 calc R . .
C6 C -0.1190(9) 0.1987(6) 0.2628(6) 0.049(2) Uani 1 1 d D . .
H6 H -0.0327 0.2247 0.3134 0.059 Uiso 1 1 calc R . .
C11 C 0.1718(8) 0.2034(6) 0.1799(5) 0.0361(19) Uani 1 1 d D . .
C12 C 0.2483(9) 0.2489(6) 0.2831(6) 0.052(2) Uani 1 1 d D . .
H12 H 0.2487 0.2168 0.3483 0.063 Uiso 1 1 calc R . .
C13 C 0.3233(10) 0.3410(7) 0.2891(7) 0.061(3) Uani 1 1 d D . .
H13 H 0.3738 0.3699 0.3583 0.073 Uiso 1 1 calc R . .
C14 C 0.3239(9) 0.3904(6) 0.1936(6) 0.051(2) Uani 1 1 d D . .
H14 H 0.3721 0.4533 0.1978 0.062 Uiso 1 1 calc R . .
C15 C 0.2518(9) 0.3450(6) 0.0918(6) 0.049(2) Uani 1 1 d D . .
H15 H 0.2527 0.3772 0.0270 0.059 Uiso 1 1 calc R . .
C16 C 0.1782(9) 0.2522(6) 0.0846(6) 0.046(2) Uani 1 1 d D . .
H16 H 0.1324 0.2221 0.0152 0.055 Uiso 1 1 calc R . .
C21 C 0.1471(7) 0.0108(6) 0.2888(5) 0.0342(17) Uani 1 1 d D . .
C22 C 0.0693(8) -0.0314(5) 0.3514(5) 0.043(2) Uani 1 1 d D . .
H22 H -0.0299 -0.0183 0.3323 0.052 Uiso 1 1 calc R . .
C23 C 0.1416(9) -0.0933(7) 0.4426(6) 0.053(2) Uani 1 1 d D . .
H23 H 0.0900 -0.1213 0.4847 0.064 Uiso 1 1 calc R . .
C24 C 0.2887(9) -0.1139(7) 0.4717(6) 0.054(2) Uani 1 1 d D . .
H24 H 0.3362 -0.1552 0.5332 0.065 Uiso 1 1 calc R . .
C25 C 0.3642(9) -0.0724(6) 0.4084(6) 0.051(2) Uani 1 1 d D . .
H25 H 0.4629 -0.0869 0.4267 0.061 Uiso 1 1 calc R . .
C26 C 0.2946(7) -0.0091(7) 0.3176(5) 0.045(2) Uani 1 1 d D . .
H26 H 0.3471 0.0197 0.2764 0.054 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 P 2.2926(18) 3 ?
Pt1 P 2.2926(18) . ?
Pt1 S 2.315(2) . ?
Pt1 S 2.315(2) 3 ?
S C2 1.787(8) . ?
P C1 1.821(8) . ?
P C11 1.821(7) . ?
P C21 1.833(7) . ?
C1 C2 1.388(7) . ?
C1 C6 1.398(7) . ?
C2 C3 1.400(7) . ?
C3 C4 1.379(7) . ?
C4 C5 1.390(8) . ?
C5 C6 1.384(7) . ?
C11 C16 1.394(7) . ?
C11 C12 1.402(7) . ?
C12 C13 1.384(8) . ?
C13 C14 1.382(7) . ?
C14 C15 1.380(7) . ?
C15 C16 1.383(7) . ?
C21 C26 1.382(7) . ?
C21 C22 1.392(7) . ?
C22 C23 1.389(7) . ?
C23 C24 1.380(8) . ?
C24 C25 1.379(7) . ?
C25 C26 1.391(7) . ?

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
P Pt1 P 180.00(14) 3 . ?
P Pt1 S 93.04(7) 3 . ?
P Pt1 S 86.96(7) . . ?
P Pt1 S 86.96(7) 3 3 ?
P Pt1 S 93.04(7) . 3 ?
S Pt1 S 180.00(9) . 3 ?
C2 S Pt1 105.7(2) . . ?
C1 P C11 106.7(3) . . ?
C1 P C21 105.7(3) . . ?
C11 P C21 105.1(3) . . ?
C1 P Pt1 107.5(2) . . ?
C11 P Pt1 116.8(2) . . ?
C21 P Pt1 114.3(2) . . ?
C2 C1 C6 120.2(7) . . ?
C2 C1 P 116.7(5) . . ?
C6 C1 P 123.0(6) . . ?
C1 C2 C3 118.2(7) . . ?
C1 C2 S 122.4(6) . . ?
C3 C2 S 119.4(6) . . ?
C4 C3 C2 121.3(8) . . ?
C3 C4 C5 120.4(8) . . ?
C6 C5 C4 118.6(8) . . ?
C5 C6 C1 121.1(8) . . ?
C16 C11 C12 117.7(7) . . ?
C16 C11 P 118.9(5) . . ?
C12 C11 P 123.3(5) . . ?
C13 C12 C11 120.8(7) . . ?
C14 C13 C12 120.8(8) . . ?
C15 C14 C13 118.9(7) . . ?
C14 C15 C16 121.0(7) . . ?
C15 C16 C11 120.9(7) . . ?
C26 C21 C22 120.0(7) . . ?
C26 C21 P 118.5(5) . . ?
C22 C21 P 121.5(5) . . ?
C23 C22 C21 119.3(7) . . ?
C24 C23 C22 121.1(7) . . ?
C25 C24 C23 119.0(7) . . ?
C24 C25 C26 120.9(7) . . ?
C21 C26 C25 119.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.135
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_pth
_database_code_depnum_ccdc_archive 'CCDC 1431427'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C36 H30 P2 Pt S'
_chemical_formula_weight         751.69

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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                   9.088(4)
_cell_length_b                   15.028(2)
_cell_length_c                   23.005(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.87(2)
_cell_angle_gamma                90.00
_cell_volume                     3125.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10.86
_cell_measurement_theta_max      12.21

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    4.682
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   
;
psi-scan (North, A. C. T., Philips, D. C. & Mathews, F. S. (1968)
Acta Cryst. A24, 351-354
;


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega/2theta scan'
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5464
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         24.97
_reflns_number_total             5464
_reflns_number_gt                3083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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.

Restraints included in order to have benzenes with reasonable geometry
(bond lengths mainly)
;

_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)+(0.0805P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5464
_refine_ls_number_parameters     361
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.869
_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
Pt Pt 0.10396(4) 0.21802(3) 0.085499(18) 0.04585(15) Uani 1 1 d . . .
S S -0.1072(3) 0.2364(2) 0.13588(13) 0.0568(8) Uani 1 1 d . . .
C1 C -0.0383(8) 0.2350(6) 0.2106(4) 0.044(2) Uani 1 1 d D . .
C2 C 0.1115(8) 0.2279(7) 0.2300(4) 0.038(2) Uani 1 1 d D . .
C3 C 0.1567(9) 0.2244(7) 0.2894(3) 0.046(2) Uani 1 1 d D . .
H3 H 0.2571 0.2193 0.3016 0.056 Uiso 1 1 calc R . .
C4 C 0.0583(10) 0.2283(7) 0.3307(4) 0.055(3) Uani 1 1 d D . .
H4 H 0.0907 0.2268 0.3704 0.066 Uiso 1 1 calc R . .
C5 C -0.0906(10) 0.2346(7) 0.3116(4) 0.052(3) Uani 1 1 d D . .
H5 H -0.1595 0.2361 0.3388 0.062 Uiso 1 1 calc R . .
C6 C -0.1387(10) 0.2387(7) 0.2530(4) 0.055(3) Uani 1 1 d D . .
H6 H -0.2393 0.2440 0.2413 0.066 Uiso 1 1 calc R . .
P1 P 0.2369(2) 0.2213(2) 0.17317(11) 0.0385(6) Uani 1 1 d . . .
C11 C 0.3616(10) 0.1297(6) 0.1947(4) 0.042(3) Uani 1 1 d D . .
C12 C 0.4741(10) 0.1380(7) 0.2398(5) 0.059(3) Uani 1 1 d D . .
H12 H 0.4905 0.1928 0.2581 0.071 Uiso 1 1 calc R . .
C13 C 0.5624(12) 0.0663(8) 0.2579(6) 0.069(4) Uani 1 1 d D . .
H13 H 0.6375 0.0732 0.2882 0.083 Uiso 1 1 calc R . .
C14 C 0.5397(14) -0.0154(9) 0.2313(7) 0.094(6) Uani 1 1 d D . .
H14 H 0.5998 -0.0636 0.2430 0.113 Uiso 1 1 calc R . .
C15 C 0.4266(16) -0.0245(8) 0.1870(6) 0.083(5) Uani 1 1 d D . .
H15 H 0.4095 -0.0797 0.1695 0.099 Uiso 1 1 calc R . .
C16 C 0.3378(14) 0.0469(6) 0.1681(6) 0.074(4) Uani 1 1 d D . .
H16 H 0.2627 0.0396 0.1379 0.089 Uiso 1 1 calc R . .
C21 C 0.3527(9) 0.3208(6) 0.1812(4) 0.041(2) Uani 1 1 d D . .
C22 C 0.3012(11) 0.3976(6) 0.2042(5) 0.059(3) Uani 1 1 d D . .
H22 H 0.2093 0.3976 0.2186 0.071 Uiso 1 1 calc R . .
C23 C 0.3833(12) 0.4750(7) 0.2063(6) 0.072(4) Uani 1 1 d D . .
H23 H 0.3481 0.5264 0.2227 0.086 Uiso 1 1 calc R . .
C24 C 0.5189(13) 0.4753(8) 0.1836(6) 0.075(4) Uani 1 1 d D . .
H24 H 0.5741 0.5274 0.1837 0.090 Uiso 1 1 calc R . .
C25 C 0.5715(12) 0.3979(7) 0.1610(6) 0.079(4) Uani 1 1 d D . .
H25 H 0.6640 0.3977 0.1470 0.094 Uiso 1 1 calc R . .
C26 C 0.4885(10) 0.3210(7) 0.1588(5) 0.053(3) Uani 1 1 d D . .
H26 H 0.5234 0.2696 0.1424 0.064 Uiso 1 1 calc R . .
P2 P -0.0069(3) 0.2296(2) -0.00756(12) 0.0459(7) Uani 1 1 d . . .
C31 C -0.2083(9) 0.2100(7) -0.0159(4) 0.050(3) Uani 1 1 d D . .
C32 C -0.2696(10) 0.1333(8) -0.0402(5) 0.063(4) Uani 1 1 d D . .
H32 H -0.2100 0.0915 -0.0563 0.076 Uiso 1 1 calc R . .
C33 C -0.4202(11) 0.1180(9) -0.0407(6) 0.089(5) Uani 1 1 d D . .
H33 H -0.4617 0.0657 -0.0565 0.107 Uiso 1 1 calc R . .
C34 C -0.5083(15) 0.1814(10) -0.0175(7) 0.110(7) Uani 1 1 d D . .
H34 H -0.6097 0.1722 -0.0186 0.132 Uiso 1 1 calc R . .
C35 C -0.4464(11) 0.2583(10) 0.0072(7) 0.094(5) Uani 1 1 d D . .
H35 H -0.5058 0.3004 0.0231 0.112 Uiso 1 1 calc R . .
C36 C -0.2952(10) 0.2724(8) 0.0084(5) 0.065(3) Uani 1 1 d D . .
H36 H -0.2526 0.3237 0.0254 0.077 Uiso 1 1 calc R . .
C41 C 0.0197(10) 0.3370(7) -0.0388(5) 0.055(3) Uani 1 1 d D . .
C42 C 0.1572(11) 0.3771(8) -0.0257(7) 0.095(5) Uani 1 1 d D . .
H42 H 0.2296 0.3486 -0.0009 0.114 Uiso 1 1 calc R . .
C43 C 0.1869(16) 0.4590(10) -0.0493(8) 0.118(7) Uani 1 1 d D . .
H43 H 0.2812 0.4833 -0.0425 0.142 Uiso 1 1 calc R . .
C44 C 0.0771(15) 0.5048(10) -0.0829(6) 0.094(5) Uani 1 1 d D . .
H44 H 0.0955 0.5615 -0.0967 0.113 Uiso 1 1 calc R . .
C45 C -0.0606(16) 0.4659(9) -0.0959(7) 0.093(5) Uani 1 1 d D . .
H45 H -0.1349 0.4961 -0.1188 0.111 Uiso 1 1 calc R . .
C46 C -0.0868(14) 0.3819(8) -0.0746(6) 0.083(4) Uani 1 1 d D . .
H46 H -0.1781 0.3551 -0.0846 0.100 Uiso 1 1 calc R . .
C51 C 0.0558(10) 0.1549(7) -0.0601(4) 0.048(3) Uani 1 1 d D . .
C52 C 0.0401(13) 0.1716(8) -0.1195(4) 0.069(4) Uani 1 1 d D . .
H52 H 0.0001 0.2256 -0.1329 0.083 Uiso 1 1 calc R . .
C53 C 0.0822(15) 0.1102(8) -0.1598(5) 0.083(4) Uani 1 1 d D . .
H53 H 0.0738 0.1250 -0.1992 0.100 Uiso 1 1 calc R . .
C54 C 0.1361(14) 0.0277(8) -0.1424(5) 0.073(4) Uani 1 1 d D . .
H54 H 0.1611 -0.0144 -0.1694 0.087 Uiso 1 1 calc R . .
C55 C 0.1516(15) 0.0100(8) -0.0834(5) 0.079(4) Uani 1 1 d D . .
H55 H 0.1883 -0.0451 -0.0704 0.095 Uiso 1 1 calc R . .
C56 C 0.1137(13) 0.0722(7) -0.0426(5) 0.066(4) Uani 1 1 d D . .
H56 H 0.1273 0.0583 -0.0030 0.079 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
Pt P1 2.243(3) . ?
Pt P2 2.278(3) . ?
Pt S 2.357(3) . ?
S C1 1.768(9) . ?
C1 C2 1.393(8) . ?
C1 C6 1.403(8) . ?
C2 C3 1.388(8) . ?
C2 P1 1.822(9) . ?
C3 C4 1.371(8) . ?
C4 C5 1.383(8) . ?
C5 C6 1.374(8) . ?
P1 C11 1.819(10) . ?
P1 C21 1.827(10) . ?
C11 C12 1.385(8) . ?
C11 C16 1.393(8) . ?
C12 C13 1.382(8) . ?
C13 C14 1.378(8) . ?
C14 C15 1.377(8) . ?
C15 C16 1.386(8) . ?
C21 C22 1.372(8) . ?
C21 C26 1.385(8) . ?
C22 C23 1.380(8) . ?
C23 C24 1.386(8) . ?
C24 C25 1.379(8) . ?
C25 C26 1.379(8) . ?
P2 C51 1.785(11) . ?
P2 C41 1.793(11) . ?
P2 C31 1.844(9) . ?
C31 C32 1.374(8) . ?
C31 C36 1.381(8) . ?
C32 C33 1.386(8) . ?
C33 C34 1.386(8) . ?
C34 C35 1.382(8) . ?
C35 C36 1.388(8) . ?
C41 C46 1.382(8) . ?
C41 C42 1.392(8) . ?
C42 C43 1.383(8) . ?
C43 C44 1.383(8) . ?
C44 C45 1.386(8) . ?
C45 C46 1.384(8) . ?
C51 C52 1.383(8) . ?
C51 C56 1.393(8) . ?
C52 C53 1.389(8) . ?
C53 C54 1.377(8) . ?
C54 C55 1.376(8) . ?
C55 C56 1.392(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt P2 171.61(10) . . ?
P1 Pt S 86.91(9) . . ?
P2 Pt S 98.57(10) . . ?
C1 S Pt 104.6(3) . . ?
C2 C1 C6 117.7(8) . . ?
C2 C1 S 123.3(6) . . ?
C6 C1 S 119.0(6) . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 P1 124.1(6) . . ?
C1 C2 P1 115.9(6) . . ?
C4 C3 C2 122.2(8) . . ?
C3 C4 C5 117.9(9) . . ?
C6 C5 C4 121.2(9) . . ?
C5 C6 C1 121.1(9) . . ?
C11 P1 C2 105.3(4) . . ?
C11 P1 C21 104.8(4) . . ?
C2 P1 C21 106.2(4) . . ?
C11 P1 Pt 119.4(3) . . ?
C2 P1 Pt 109.1(3) . . ?
C21 P1 Pt 111.1(3) . . ?
C12 C11 C16 118.6(10) . . ?
C12 C11 P1 121.8(7) . . ?
C16 C11 P1 119.5(8) . . ?
C13 C12 C11 121.1(10) . . ?
C14 C13 C12 120.3(12) . . ?
C15 C14 C13 118.9(13) . . ?
C14 C15 C16 121.5(12) . . ?
C15 C16 C11 119.6(11) . . ?
C22 C21 C26 119.6(9) . . ?
C22 C21 P1 120.8(6) . . ?
C26 C21 P1 119.3(7) . . ?
C21 C22 C23 121.2(9) . . ?
C22 C23 C24 119.2(10) . . ?
C25 C24 C23 119.7(11) . . ?
C24 C25 C26 120.7(10) . . ?
C25 C26 C21 119.5(9) . . ?
C51 P2 C41 103.3(5) . . ?
C51 P2 C31 102.2(4) . . ?
C41 P2 C31 106.0(5) . . ?
C51 P2 Pt 116.5(3) . . ?
C41 P2 Pt 112.3(4) . . ?
C31 P2 Pt 115.1(3) . . ?
C32 C31 C36 120.6(9) . . ?
C32 C31 P2 122.3(7) . . ?
C36 C31 P2 116.8(7) . . ?
C31 C32 C33 120.1(11) . . ?
C32 C33 C34 119.4(12) . . ?
C35 C34 C33 120.4(13) . . ?
C34 C35 C36 119.8(12) . . ?
C31 C36 C35 119.6(10) . . ?
C46 C41 C42 118.5(11) . . ?
C46 C41 P2 124.3(8) . . ?
C42 C41 P2 117.3(8) . . ?
C43 C42 C41 120.5(12) . . ?
C42 C43 C44 120.3(13) . . ?
C43 C44 C45 119.7(13) . . ?
C46 C45 C44 119.5(13) . . ?
C41 C46 C45 121.4(12) . . ?
C52 C51 C56 116.4(11) . . ?
C52 C51 P2 123.2(8) . . ?
C56 C51 P2 120.2(7) . . ?
C51 C52 C53 122.1(11) . . ?
C54 C53 C52 121.2(12) . . ?
C55 C54 C53 117.3(12) . . ?
C54 C55 C56 121.9(11) . . ?
C55 C56 C51 121.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.159

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
