# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_jdu01gig
_database_code_depnum_ccdc_archive 'CCDC 1501904'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N P Pt S'
_chemical_formula_weight         534.50
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'
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
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/c
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2021(6)
_cell_length_b                   8.9266(5)
_cell_length_c                   19.0001(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.030(2)
_cell_angle_gamma                90
_cell_volume                     1899.95(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    28029
_cell_measurement_theta_min      2.144
_cell_measurement_theta_max      31.541

_exptl_crystal_description       neddle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.580
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.383071
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_specimen_support 
'magnetic support with 20 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'MACScience Co. M18X-HF'
_diffrn_source_power             48
_diffrn_source_current           250
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            28029
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         31.541
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6108
_reflns_number_gt                4755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6108
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.93851(2) 0.30087(2) 0.14176(2) 0.01828(6) Uani 1 1 d . . . . .
H1 H 1.9145 0.1405 0.1241 0.022 Uiso 1 1 d R U . . .
P1 P 1.77326(11) 0.35282(13) 0.08250(7) 0.0179(2) Uani 1 1 d . . . . .
S1 S 2.10956(11) 0.22796(12) 0.19948(7) 0.0224(2) Uani 1 1 d . . . . .
N1 N 1.9951(4) 0.5258(4) 0.1654(2) 0.0257(9) Uani 1 1 d . . . . .
H1C H 1.9863 0.5834 0.1262 0.08(3) Uiso 1 1 calc R . . . .
H1D H 1.9469 0.5642 0.1995 0.020(14) Uiso 1 1 calc R . . . .
C1 C 2.1476(5) 0.4079(6) 0.2391(3) 0.0279(10) Uani 1 1 d . . . . .
H1A H 2.1016 0.4213 0.2832 0.025(14) Uiso 1 1 calc R . . . .
H1B H 2.2336 0.4094 0.2511 0.034(16) Uiso 1 1 calc R . . . .
C2 C 2.1200(5) 0.5346(5) 0.1893(3) 0.0267(10) Uani 1 1 d . . . . .
H2A H 2.1336 0.6316 0.2134 0.008(11) Uiso 1 1 calc R . . . .
H2B H 2.1741 0.5294 0.1482 0.017(13) Uiso 1 1 calc R . . . .
C3 C 1.7495(4) 0.5524(5) 0.0674(2) 0.0188(9) Uani 1 1 d . . . . .
C4 C 1.8011(5) 0.6217(5) 0.0099(3) 0.0275(10) Uani 1 1 d . . . . .
H4A H 1.8441 0.5633 -0.0233 0.012(12) Uiso 1 1 calc R . . . .
C5 C 1.7911(6) 0.7753(6) -0.0001(3) 0.0344(13) Uani 1 1 d . . . . .
H5A H 1.8272 0.8215 -0.0398 0.06(2) Uiso 1 1 calc R . . . .
C6 C 1.7281(5) 0.8610(6) 0.0482(3) 0.0333(12) Uani 1 1 d . . . . .
H6A H 1.7193 0.9657 0.0411 0.040(18) Uiso 1 1 calc R . . . .
C7 C 1.6784(6) 0.7937(6) 0.1063(4) 0.0357(13) Uani 1 1 d . . . . .
H7A H 1.6366 0.8523 0.1400 0.05(2) Uiso 1 1 calc R . . . .
C8 C 1.6892(5) 0.6398(6) 0.1157(3) 0.0334(12) Uani 1 1 d . . . . .
H8A H 1.6547 0.5941 0.1560 0.045(19) Uiso 1 1 calc R . . . .
C9 C 1.6355(4) 0.2923(5) 0.1254(3) 0.0206(9) Uani 1 1 d . . . . .
C10 C 1.5228(5) 0.3451(7) 0.1063(3) 0.0308(11) Uani 1 1 d . . . . .
H10A H 1.5156 0.4181 0.0701 0.037(17) Uiso 1 1 calc R . . . .
C11 C 1.4221(5) 0.2923(7) 0.1393(3) 0.0347(13) Uani 1 1 d . . . . .
H11A H 1.3456 0.3280 0.1256 0.07(3) Uiso 1 1 calc R . . . .
C12 C 1.4319(5) 0.1866(6) 0.1930(3) 0.0316(12) Uani 1 1 d . . . . .
H12A H 1.3621 0.1491 0.2153 0.05(2) Uiso 1 1 calc R . . . .
C13 C 1.5418(5) 0.1367(6) 0.2136(3) 0.0318(12) Uani 1 1 d . . . . .
H13A H 1.5487 0.0669 0.2512 0.07(2) Uiso 1 1 calc R . . . .
C14 C 1.6435(5) 0.1884(5) 0.1795(3) 0.0260(10) Uani 1 1 d . . . . .
H14A H 1.7196 0.1520 0.1934 0.15(5) Uiso 1 1 calc R . . . .
C15 C 1.7684(5) 0.2689(5) -0.0053(3) 0.0220(9) Uani 1 1 d . . . . .
C16 C 1.6671(5) 0.2667(7) -0.0470(3) 0.0339(12) Uani 1 1 d . . . . .
H16A H 1.5964 0.3141 -0.0307 0.031(17) Uiso 1 1 calc R . . . .
C17 C 1.6673(7) 0.1965(7) -0.1118(4) 0.0429(15) Uani 1 1 d . . . . .
H17A H 1.5971 0.1957 -0.1398 0.032(18) Uiso 1 1 calc R . . . .
C18 C 1.7700(6) 0.1273(6) -0.1358(3) 0.0410(15) Uani 1 1 d . . . . .
H18A H 1.7704 0.0788 -0.1803 0.06(2) Uiso 1 1 calc R . . . .
C19 C 1.8718(6) 0.1287(6) -0.0950(3) 0.0364(13) Uani 1 1 d . . . . .
H19A H 1.9423 0.0808 -0.1113 0.06(2) Uiso 1 1 calc R . . . .
C20 C 1.8714(5) 0.2000(5) -0.0303(3) 0.0293(11) Uani 1 1 d . . . . .
H20A H 1.9421 0.2020 -0.0028 0.023(15) 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 N1 2.153(4) . ?
Pt1 P1 2.2153(12) . ?
Pt1 S1 2.3012(12) . ?
P1 C3 1.824(4) . ?
P1 C9 1.827(5) . ?
P1 C15 1.830(5) . ?
S1 C1 1.825(5) . ?
N1 C2 1.473(7) . ?
C1 C2 1.506(7) . ?
C3 C8 1.382(7) . ?
C3 C4 1.383(7) . ?
C4 C5 1.389(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.374(9) . ?
C7 C8 1.391(8) . ?
C9 C14 1.387(7) . ?
C9 C10 1.396(7) . ?
C10 C11 1.375(8) . ?
C11 C12 1.394(8) . ?
C12 C13 1.367(8) . ?
C13 C14 1.390(7) . ?
C15 C16 1.383(8) . ?
C15 C20 1.391(7) . ?
C16 C17 1.382(8) . ?
C17 C18 1.383(9) . ?
C18 C19 1.378(9) . ?
C19 C20 1.384(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
N1 Pt1 P1 99.02(12) . . ?
N1 Pt1 S1 85.37(12) . . ?
P1 Pt1 S1 175.41(4) . . ?
C3 P1 C9 103.7(2) . . ?
C3 P1 C15 104.6(2) . . ?
C9 P1 C15 105.1(2) . . ?
C3 P1 Pt1 113.96(16) . . ?
C9 P1 Pt1 114.63(16) . . ?
C15 P1 Pt1 113.72(17) . . ?
C1 S1 Pt1 98.16(17) . . ?
C2 N1 Pt1 113.2(3) . . ?
C2 C1 S1 110.7(4) . . ?
N1 C2 C1 110.4(4) . . ?
C8 C3 C4 118.5(4) . . ?
C8 C3 P1 121.2(4) . . ?
C4 C3 P1 120.0(4) . . ?
C3 C4 C5 121.1(5) . . ?
C4 C5 C6 119.6(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 120.0(5) . . ?
C3 C8 C7 121.0(5) . . ?
C14 C9 C10 118.5(5) . . ?
C14 C9 P1 118.3(4) . . ?
C10 C9 P1 123.2(4) . . ?
C11 C10 C9 120.5(5) . . ?
C10 C11 C12 120.1(5) . . ?
C13 C12 C11 120.1(5) . . ?
C12 C13 C14 119.8(5) . . ?
C9 C14 C13 121.0(5) . . ?
C16 C15 C20 118.6(5) . . ?
C16 C15 P1 123.5(4) . . ?
C20 C15 P1 117.9(4) . . ?
C17 C16 C15 121.0(6) . . ?
C16 C17 C18 119.9(6) . . ?
C19 C18 C17 119.9(6) . . ?
C18 C19 C20 120.0(6) . . ?
C19 C20 C15 120.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 C2 -37.7(4) . . . . ?
Pt1 N1 C2 C1 -41.4(5) . . . . ?
S1 C1 C2 N1 53.7(5) . . . . ?
C9 P1 C3 C8 36.8(5) . . . . ?
C15 P1 C3 C8 146.8(5) . . . . ?
Pt1 P1 C3 C8 -88.4(5) . . . . ?
C9 P1 C3 C4 -148.9(4) . . . . ?
C15 P1 C3 C4 -38.9(5) . . . . ?
Pt1 P1 C3 C4 85.9(4) . . . . ?
C8 C3 C4 C5 -1.1(8) . . . . ?
P1 C3 C4 C5 -175.6(4) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C7 1.4(9) . . . . ?
C5 C6 C7 C8 -1.3(10) . . . . ?
C4 C3 C8 C7 1.2(9) . . . . ?
P1 C3 C8 C7 175.6(5) . . . . ?
C6 C7 C8 C3 0.0(10) . . . . ?
C3 P1 C9 C14 -141.2(4) . . . . ?
C15 P1 C9 C14 109.2(4) . . . . ?
Pt1 P1 C9 C14 -16.4(4) . . . . ?
C3 P1 C9 C10 39.0(5) . . . . ?
C15 P1 C9 C10 -70.5(5) . . . . ?
Pt1 P1 C9 C10 163.8(4) . . . . ?
C14 C9 C10 C11 -1.5(8) . . . . ?
P1 C9 C10 C11 178.3(4) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C11 C12 C13 C14 -1.9(9) . . . . ?
C10 C9 C14 C13 0.5(8) . . . . ?
P1 C9 C14 C13 -179.2(4) . . . . ?
C12 C13 C14 C9 1.2(9) . . . . ?
C3 P1 C15 C16 -65.5(5) . . . . ?
C9 P1 C15 C16 43.3(5) . . . . ?
Pt1 P1 C15 C16 169.5(4) . . . . ?
C3 P1 C15 C20 116.4(4) . . . . ?
C9 P1 C15 C20 -134.7(4) . . . . ?
Pt1 P1 C15 C20 -8.5(4) . . . . ?
C20 C15 C16 C17 0.6(9) . . . . ?
P1 C15 C16 C17 -177.4(5) . . . . ?
C15 C16 C17 C18 -0.1(10) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C18 C19 C20 C15 0.9(8) . . . . ?
C16 C15 C20 C19 -1.1(8) . . . . ?
P1 C15 C20 C19 177.1(4) . . . . ?

_refine_diff_density_max         2.065
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.240



# start Validation Reply Form
_vrf_PLAT972_jdu01gig            
;
PROBLEM: Check Calcd Residual Density  0.83A From     Pt1      -3.32 eA-3  
RESPONSE: The presence of some residual electron density in the surrounding
 of the Platinum atom could not be avoided changing the parameters in the
 empirical absorption correction. An analitical/numerical absorption correction
 was not possible since the crystal was not more available. It was considered
 that the presence of these electron densities around the platinum atom does
 not influence the correctness of the structure and that it is common in case
 of having heavy atoms. 
;
# 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_jdu02p-1
_database_code_depnum_ccdc_archive 'CCDC 1501905'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 N O2 P Pt S'
_chemical_formula_weight         592.54
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'
O O 0.0106 0.0060 '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           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2097(15)
_cell_length_b                   9.9559(17)
_cell_length_c                   13.363(2)
_cell_angle_alpha                75.392(6)
_cell_angle_beta                 87.912(8)
_cell_angle_gamma                63.361(6)
_cell_volume                     1055.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    15686
_cell_measurement_theta_min      1.581
_cell_measurement_theta_max      31.563

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    6.838
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_specimen_support 
'magnetic support with 20 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'MACScience Co. M18X-HF'
_diffrn_source_power             48
_diffrn_source_current           250
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            15686
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_sigmaI/netI    0.1955
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         31.563
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6372
_reflns_number_gt                3702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6372
_refine_ls_number_parameters     273
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.851
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.62866(5) 0.41136(5) 0.67380(3) 0.02084(10) Uani 1 1 d . . . . .
H1PT H 0.8010 0.2787 0.6907 0.025 Uiso 1 1 d R U . . .
P1A P 0.5743(3) 0.2517(3) 0.79929(18) 0.0196(5) Uani 1 1 d . . . . .
S1A S 0.7110(3) 0.5624(3) 0.54793(19) 0.0265(5) Uani 1 1 d . . . . .
N1A N 0.3911(10) 0.5977(8) 0.6219(6) 0.0313(19) Uani 1 1 d . . . . .
H1AE H 0.3329 0.5602 0.5941 0.038 Uiso 0.526(19) 1 calc R U P A 2
H1AF H 0.3420 0.6263 0.6786 0.038 Uiso 0.526(19) 1 calc R U P A 2
H1AC H 0.3545 0.5922 0.5614 0.038 Uiso 0.474(19) 1 calc R U P A 1
H1AD H 0.3201 0.5932 0.6702 0.038 Uiso 0.474(19) 1 calc R U P A 1
C1A C 0.5264(15) 0.7448(11) 0.5230(9) 0.044(3) Uani 1 1 d . . . . .
H1AG H 0.5403 0.8085 0.5644 0.052 Uiso 0.526(19) 1 calc R U P A 2
H1AH H 0.5185 0.7999 0.4490 0.052 Uiso 0.526(19) 1 calc R U P A 2
H1AA H 0.5555 0.8301 0.5197 0.052 Uiso 0.474(19) 1 calc R U P A 1
H1AB H 0.4724 0.7645 0.4544 0.052 Uiso 0.474(19) 1 calc R U P A 1
O1A O 0.113(2) 0.887(2) 0.5888(18) 0.041(5) Uani 0.474(19) 1 d . U P A 1
C2A C 0.406(2) 0.748(2) 0.6056(14) 0.017(4) Uani 0.474(19) 1 d . U P A 1
H2AA H 0.4560 0.7446 0.6717 0.021 Uiso 0.474(19) 1 d R U P A 1
O1A' O 0.155(2) 0.8646(19) 0.6410(14) 0.034(4) Uani 0.526(19) 1 d . U P A 2
C2' C 0.377(2) 0.7442(19) 0.5425(15) 0.025(4) Uani 0.526(19) 1 d . U P A 2
H2'A H 0.3297 0.7466 0.4756 0.030 Uiso 0.526(19) 1 calc R U P A 2
O2A O 0.2527(9) 1.0192(8) 0.5460(6) 0.048(2) Uani 1 1 d . . . . .
C3A C 0.2435(12) 0.8868(11) 0.5804(8) 0.029(2) Uani 1 1 d . . . . .
C4A C 0.1145(16) 1.1535(12) 0.5566(10) 0.053(3) Uani 1 1 d . . . . .
H4AA H 0.1389 1.2425 0.5392 0.079 Uiso 1 1 calc R U . . .
H4AB H 0.0853 1.1368 0.6283 0.079 Uiso 1 1 calc R U . . .
H4AC H 0.0231 1.1747 0.5096 0.079 Uiso 1 1 calc R U . . .
C5A C 0.6782(11) 0.2109(9) 0.9253(6) 0.0206(18) Uani 1 1 d . . . . .
C6A C 0.6774(13) 0.3345(11) 0.9582(8) 0.032(2) Uani 1 1 d . . . . .
H6AA H 0.6259 0.4373 0.9141 0.039 Uiso 1 1 calc R U . . .
C7A C 0.7482(15) 0.3086(12) 1.0508(8) 0.038(3) Uani 1 1 d . . . . .
H7AA H 0.7402 0.3950 1.0729 0.046 Uiso 1 1 calc R U . . .
C8A C 0.8319(13) 0.1625(12) 1.1153(8) 0.035(2) Uani 1 1 d . . . . .
H8AA H 0.8874 0.1474 1.1788 0.042 Uiso 1 1 calc R U . . .
C9A C 0.8352(13) 0.0374(12) 1.0872(8) 0.036(2) Uani 1 1 d . . . . .
H9AA H 0.8881 -0.0643 1.1329 0.043 Uiso 1 1 calc R U . . .
C10A C 0.7590(12) 0.0615(10) 0.9898(7) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.7634 -0.0244 0.9687 0.034 Uiso 1 1 calc R U . . .
C11A C 0.6282(11) 0.0609(9) 0.7808(6) 0.0210(18) Uani 1 1 d . . . . .
C12A C 0.7695(11) -0.0155(11) 0.7342(7) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.8358 0.0347 0.7106 0.032 Uiso 1 1 calc R U . . .
C13A C 0.8151(11) -0.1624(10) 0.7218(7) 0.027(2) Uani 1 1 d . . . . .
H13A H 0.9132 -0.2126 0.6914 0.032 Uiso 1 1 calc R U . . .
C14A C 0.7208(13) -0.2359(11) 0.7527(8) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.7506 -0.3358 0.7425 0.040 Uiso 1 1 calc R U . . .
C15A C 0.5781(13) -0.1608(11) 0.7999(7) 0.032(2) Uani 1 1 d . . . . .
H15A H 0.5122 -0.2117 0.8228 0.038 Uiso 1 1 calc R U . . .
C16A C 0.5321(12) -0.0146(11) 0.8136(7) 0.028(2) Uani 1 1 d . . . . .
H16A H 0.4351 0.0344 0.8455 0.034 Uiso 1 1 calc R U . . .
C17A C 0.3604(11) 0.3158(9) 0.8258(7) 0.0205(18) Uani 1 1 d . . . . .
C18A C 0.2450(11) 0.3648(9) 0.7432(7) 0.0221(19) Uani 1 1 d . . . . .
H18A H 0.2783 0.3728 0.6747 0.027 Uiso 1 1 calc R U . . .
C19A C 0.0839(12) 0.4020(10) 0.7578(8) 0.030(2) Uani 1 1 d . . . . .
H19A H 0.0072 0.4333 0.7006 0.035 Uiso 1 1 calc R U . . .
C20A C 0.0363(12) 0.3925(10) 0.8585(8) 0.033(2) Uani 1 1 d . . . . .
H20A H -0.0744 0.4187 0.8701 0.039 Uiso 1 1 calc R U . . .
C21A C 0.1484(12) 0.3454(10) 0.9414(8) 0.029(2) Uani 1 1 d . . . . .
H21A H 0.1149 0.3390 1.0098 0.035 Uiso 1 1 calc R U . . .
C22A C 0.3107(11) 0.3073(9) 0.9247(7) 0.0237(19) Uani 1 1 d . . . . .
H22A H 0.3877 0.2751 0.9819 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A N1A 2.129(8) . ?
Pt1A P1A 2.213(2) . ?
Pt1A S1A 2.306(2) . ?
P1A C11A 1.816(8) . ?
P1A C5A 1.827(9) . ?
P1A C17A 1.830(9) . ?
S1A C1A 1.807(11) . ?
N1A C2A 1.520(18) . ?
N1A C2' 1.527(18) . ?
C1A C2' 1.39(2) . ?
C1A C2A 1.534(19) . ?
O1A C3A 1.20(2) . ?
C2A C3A 1.49(2) . ?
O1A' C3A 1.179(18) . ?
C2' C3A 1.59(2) . ?
O2A C3A 1.323(11) . ?
O2A C4A 1.408(12) . ?
C5A C10A 1.384(12) . ?
C5A C6A 1.405(12) . ?
C6A C7A 1.330(15) . ?
C7A C8A 1.364(14) . ?
C8A C9A 1.377(14) . ?
C9A C10A 1.415(14) . ?
C11A C16A 1.394(12) . ?
C11A C12A 1.397(12) . ?
C12A C13A 1.382(12) . ?
C13A C14A 1.360(13) . ?
C14A C15A 1.407(13) . ?
C15A C16A 1.382(12) . ?
C17A C22A 1.376(11) . ?
C17A C18A 1.392(13) . ?
C18A C19A 1.379(12) . ?
C19A C20A 1.394(13) . ?
C20A C21A 1.379(15) . ?
C21A C22A 1.392(13) . ?

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
N1A Pt1A P1A 101.4(2) . . ?
N1A Pt1A S1A 84.0(2) . . ?
P1A Pt1A S1A 174.58(10) . . ?
C11A P1A C5A 104.6(4) . . ?
C11A P1A C17A 101.2(4) . . ?
C5A P1A C17A 103.6(4) . . ?
C11A P1A Pt1A 116.0(3) . . ?
C5A P1A Pt1A 113.0(3) . . ?
C17A P1A Pt1A 116.8(3) . . ?
C1A S1A Pt1A 99.3(3) . . ?
C2A N1A Pt1A 106.6(8) . . ?
C2' N1A Pt1A 117.9(8) . . ?
C2' C1A S1A 119.7(9) . . ?
C2A C1A S1A 113.3(9) . . ?
C3A C2A N1A 111.6(12) . . ?
C3A C2A C1A 114.8(13) . . ?
N1A C2A C1A 106.5(12) . . ?
C1A C2' N1A 113.9(14) . . ?
C1A C2' C3A 116.8(13) . . ?
N1A C2' C3A 105.6(11) . . ?
C3A O2A C4A 115.5(8) . . ?
O1A' C3A O2A 125.8(12) . . ?
O1A C3A O2A 120.4(13) . . ?
O1A C3A C2A 126.4(14) . . ?
O2A C3A C2A 113.2(10) . . ?
O1A' C3A C2' 119.1(12) . . ?
O2A C3A C2' 114.9(10) . . ?
C10A C5A C6A 118.4(9) . . ?
C10A C5A P1A 122.3(7) . . ?
C6A C5A P1A 119.3(7) . . ?
C7A C6A C5A 120.5(9) . . ?
C6A C7A C8A 122.5(9) . . ?
C7A C8A C9A 119.3(10) . . ?
C8A C9A C10A 119.5(9) . . ?
C5A C10A C9A 119.7(9) . . ?
C16A C11A C12A 118.0(8) . . ?
C16A C11A P1A 121.4(6) . . ?
C12A C11A P1A 120.5(7) . . ?
C13A C12A C11A 121.5(8) . . ?
C14A C13A C12A 120.7(8) . . ?
C13A C14A C15A 118.6(9) . . ?
C16A C15A C14A 121.3(9) . . ?
C15A C16A C11A 119.9(8) . . ?
C22A C17A C18A 118.7(8) . . ?
C22A C17A P1A 122.8(7) . . ?
C18A C17A P1A 118.4(6) . . ?
C19A C18A C17A 122.0(8) . . ?
C18A C19A C20A 118.4(10) . . ?
C21A C20A C19A 120.7(9) . . ?
C20A C21A C22A 119.8(8) . . ?
C17A C22A C21A 120.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1A S1A C1A C2' -25.7(13) . . . . ?
Pt1A S1A C1A C2A 13.7(11) . . . . ?
Pt1A N1A C2A C3A -173.6(9) . . . . ?
Pt1A N1A C2A C1A 60.4(13) . . . . ?
S1A C1A C2A C3A -171.9(10) . . . . ?
S1A C1A C2A N1A -48.0(15) . . . . ?
S1A C1A C2' N1A 23.3(19) . . . . ?
S1A C1A C2' C3A 146.9(10) . . . . ?
Pt1A N1A C2' C1A -7.5(18) . . . . ?
Pt1A N1A C2' C3A -137.0(9) . . . . ?
C4A O2A C3A O1A' -21(2) . . . . ?
C4A O2A C3A O1A 22(2) . . . . ?
C4A O2A C3A C2A -157.8(12) . . . . ?
C4A O2A C3A C2' 164.9(12) . . . . ?
N1A C2A C3A O1A 13(2) . . . . ?
C1A C2A C3A O1A 133.7(19) . . . . ?
N1A C2A C3A O2A -167.5(10) . . . . ?
C1A C2A C3A O2A -46.3(17) . . . . ?
C1A C2' C3A O1A' -144.8(19) . . . . ?
N1A C2' C3A O1A' -17(2) . . . . ?
C1A C2' C3A O2A 29.7(19) . . . . ?
N1A C2' C3A O2A 157.4(11) . . . . ?
C11A P1A C5A C10A -7.0(9) . . . . ?
C17A P1A C5A C10A 98.6(8) . . . . ?
Pt1A P1A C5A C10A -134.0(7) . . . . ?
C11A P1A C5A C6A 172.7(7) . . . . ?
C17A P1A C5A C6A -81.7(8) . . . . ?
Pt1A P1A C5A C6A 45.6(8) . . . . ?
C10A C5A C6A C7A -2.2(14) . . . . ?
P1A C5A C6A C7A 178.1(8) . . . . ?
C5A C6A C7A C8A 3.8(17) . . . . ?
C6A C7A C8A C9A -4.3(17) . . . . ?
C7A C8A C9A C10A 3.3(15) . . . . ?
C6A C5A C10A C9A 1.3(14) . . . . ?
P1A C5A C10A C9A -179.0(7) . . . . ?
C8A C9A C10A C5A -1.9(15) . . . . ?
C5A P1A C11A C16A 90.9(8) . . . . ?
C17A P1A C11A C16A -16.5(9) . . . . ?
Pt1A P1A C11A C16A -144.0(7) . . . . ?
C5A P1A C11A C12A -88.2(8) . . . . ?
C17A P1A C11A C12A 164.4(7) . . . . ?
Pt1A P1A C11A C12A 37.0(8) . . . . ?
C16A C11A C12A C13A -0.8(14) . . . . ?
P1A C11A C12A C13A 178.3(7) . . . . ?
C11A C12A C13A C14A 1.5(15) . . . . ?
C12A C13A C14A C15A -1.6(15) . . . . ?
C13A C14A C15A C16A 1.0(15) . . . . ?
C14A C15A C16A C11A -0.3(15) . . . . ?
C12A C11A C16A C15A 0.1(14) . . . . ?
P1A C11A C16A C15A -178.9(7) . . . . ?
C11A P1A C17A C22A 100.0(7) . . . . ?
C5A P1A C17A C22A -8.2(8) . . . . ?
Pt1A P1A C17A C22A -133.1(6) . . . . ?
C11A P1A C17A C18A -75.3(7) . . . . ?
C5A P1A C17A C18A 176.6(6) . . . . ?
Pt1A P1A C17A C18A 51.6(7) . . . . ?
C22A C17A C18A C19A -1.2(13) . . . . ?
P1A C17A C18A C19A 174.3(7) . . . . ?
C17A C18A C19A C20A 1.2(13) . . . . ?
C18A C19A C20A C21A -0.7(14) . . . . ?
C19A C20A C21A C22A 0.2(14) . . . . ?
C18A C17A C22A C21A 0.6(12) . . . . ?
P1A C17A C22A C21A -174.6(6) . . . . ?
C20A C21A C22A C17A -0.1(13) . . . . ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.269
####################################################################### 
# 
# 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_jdu03gig
_database_code_depnum_ccdc_archive 'CCDC 1501906'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H26 N O2 P Pt S'
_chemical_formula_weight         606.57
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'
O O 0.0106 0.0060 '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           Triclinic
_space_group_IT_number           1
_symmetry_space_group_name_H-M   P1
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.3040(2)
_cell_length_b                   10.1733(2)
_cell_length_c                   13.5601(3)
_cell_angle_alpha                73.6710(10)
_cell_angle_beta                 87.5860(10)
_cell_angle_gamma                63.5340(10)
_cell_volume                     1097.46(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    17158
_cell_measurement_theta_min      1.572
_cell_measurement_theta_max      31.515

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    6.580
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_specimen_support 
'magnetic support with 20 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'MACScience Co. M18X-HF'
_diffrn_source_power             48
_diffrn_source_current           250
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            17158
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         31.515
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             13211
_reflns_number_gt                11904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.881
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_number_reflns         13211
_refine_ls_number_parameters     527
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt -0.37757(3) 1.56151(3) 1.51605(2) 0.02105(15) Uani 1 1 d . . . . .
H1A H -0.1882 1.4376 1.5448 0.01(4) Uiso 1 1 d R . . . .
P1A P -0.4303(6) 1.4023(5) 1.6417(3) 0.0190(8) Uani 1 1 d . . . . .
S1A S -0.2917(6) 1.7128(6) 1.3902(4) 0.0257(9) Uani 1 1 d . . . . .
N1A N -0.6117(17) 1.7540(16) 1.4696(10) 0.026(2) Uani 1 1 d . . . . .
H1AC H -0.6606 1.7466 1.4161 0.031 Uiso 1 1 calc R U . . .
H1AD H -0.6744 1.7560 1.5230 0.031 Uiso 1 1 calc R U . . .
O1A O -0.8750(15) 2.0365(13) 1.4512(11) 0.038(3) Uani 1 1 d . . . . .
C1A C -0.483(2) 1.8869(17) 1.3502(12) 0.032(3) Uani 1 1 d . . . . .
H1AA H -0.4634 1.9782 1.3304 0.038 Uiso 1 1 calc R U . . .
H1AB H -0.5378 1.8861 1.2893 0.038 Uiso 1 1 calc R U . . .
O2A O -0.7395(17) 2.1629(16) 1.3667(13) 0.043(3) Uani 1 1 d . . . . .
C2A C -0.5910(12) 1.8959(11) 1.4375(8) 0.0244(17) Uani 1 1 d . . . . .
H2AA H -0.5312 1.8954 1.4973 0.029 Uiso 1 1 calc R U . . .
C3A C -0.755(2) 2.0381(19) 1.4172(15) 0.028(3) Uani 1 1 d . . . . .
C4A C -0.8756(17) 2.3075(17) 1.3582(14) 0.034(3) Uani 1 1 d . . . . .
H4AA H -0.9754 2.3020 1.3427 0.041 Uiso 1 1 calc R U . . .
H4AB H -0.8667 2.3877 1.3005 0.041 Uiso 1 1 calc R U . . .
C5A C -0.885(2) 2.348(2) 1.4519(14) 0.045(4) Uani 1 1 d . . . . .
H5AA H -0.9654 2.4556 1.4402 0.067 Uiso 1 1 calc R U . . .
H5AB H -0.7794 2.3358 1.4739 0.067 Uiso 1 1 calc R U . . .
H5AC H -0.9165 2.2817 1.5057 0.067 Uiso 1 1 calc R U . . .
C6A C -0.3205(19) 1.354(2) 1.7673(12) 0.022(3) Uani 1 1 d . . . . .
C7A C -0.325(3) 1.474(2) 1.7973(14) 0.033(4) Uani 1 1 d . . . . .
H7AA H -0.3793 1.5758 1.7525 0.040 Uiso 1 1 calc R U . . .
C8A C -0.249(3) 1.448(3) 1.8939(15) 0.044(5) Uani 1 1 d . . . . .
H8AA H -0.2573 1.5315 1.9160 0.053 Uiso 1 1 calc R U . . .
C9A C -0.162(2) 1.296(2) 1.9565(14) 0.030(3) Uani 1 1 d . . . . .
H9AA H -0.1087 1.2751 2.0213 0.036 Uiso 1 1 calc R U . . .
C10A C -0.156(2) 1.177(2) 1.9220(14) 0.027(3) Uani 1 1 d . . . . .
H10A H -0.0945 1.0742 1.9633 0.033 Uiso 1 1 calc R U . . .
C11A C -0.235(2) 1.205(2) 1.8300(13) 0.026(3) Uani 1 1 d . . . . .
H11A H -0.2321 1.1221 1.8093 0.032 Uiso 1 1 calc R U . . .
C12A C -0.378(2) 1.2142(18) 1.6238(12) 0.022(3) Uani 1 1 d . . . . .
C13A C -0.236(2) 1.139(2) 1.5825(13) 0.025(3) Uani 1 1 d . . . . .
H13A H -0.1686 1.1871 1.5618 0.030 Uiso 1 1 calc R U . . .
C14A C -0.191(2) 0.997(2) 1.5707(15) 0.030(4) Uani 1 1 d . . . . .
H14A H -0.0920 0.9467 1.5439 0.036 Uiso 1 1 calc R U . . .
C15A C -0.291(2) 0.927(2) 1.5980(16) 0.029(4) Uani 1 1 d . . . . .
H15A H -0.2597 0.8279 1.5905 0.035 Uiso 1 1 calc R U . . .
C16A C -0.437(2) 1.002(2) 1.6364(14) 0.027(3) Uani 1 1 d . . . . .
H16A H -0.5083 0.9563 1.6524 0.033 Uiso 1 1 calc R U . . .
C17A C -0.4774(19) 1.1430(19) 1.6511(13) 0.022(3) Uani 1 1 d . . . . .
H17A H -0.5745 1.1920 1.6804 0.026 Uiso 1 1 calc R U . . .
C18A C -0.6399(19) 1.4672(18) 1.6706(12) 0.020(3) Uani 1 1 d . . . . .
C19A C -0.683(2) 1.4450(19) 1.7738(14) 0.024(3) Uani 1 1 d . . . . .
H19A H -0.6033 1.4017 1.8305 0.028 Uiso 1 1 calc R U . . .
C20A C -0.841(2) 1.487(2) 1.7896(15) 0.030(4) Uani 1 1 d . . . . .
H20A H -0.8692 1.4698 1.8586 0.036 Uiso 1 1 calc R U . . .
C21A C -0.959(2) 1.551(2) 1.7126(17) 0.033(4) Uani 1 1 d . . . . .
H21A H -1.0671 1.5799 1.7279 0.040 Uiso 1 1 calc R U . . .
C22A C -0.923(2) 1.577(2) 1.6081(14) 0.028(3) Uani 1 1 d . . . . .
H22A H -1.0053 1.6224 1.5530 0.034 Uiso 1 1 calc R U . . .
C23A C -0.762(2) 1.5328(18) 1.5894(13) 0.025(3) Uani 1 1 d . . . . .
H23A H -0.7349 1.5473 1.5202 0.030 Uiso 1 1 calc R U . . .
Pt1B Pt -0.62233(3) 1.72962(3) 1.16693(2) 0.02239(16) Uani 1 1 d . . . . .
H1B H -0.8163 1.8566 1.1360 0.06(8) Uiso 1 1 d R . . . .
S1B S -0.7080(6) 1.5855(6) 1.2937(4) 0.0279(9) Uani 1 1 d . . . . .
P1B P -0.5653(6) 1.8856(5) 1.0381(4) 0.0203(8) Uani 1 1 d . . . . .
N1B N -0.3831(16) 1.5483(15) 1.2325(10) 0.023(2) Uani 1 1 d . . . . .
H1BC H -0.3228 1.5243 1.1798 0.027 Uiso 1 1 calc R U . . .
H1BD H -0.3359 1.5855 1.2675 0.027 Uiso 1 1 calc R U . . .
O1B O -0.1597(17) 1.2878(14) 1.2064(11) 0.044(3) Uani 1 1 d . . . . .
C1B C -0.5351(19) 1.3965(17) 1.3092(11) 0.029(3) Uani 1 1 d . . . . .
H1BA H -0.5336 1.3256 1.3767 0.035 Uiso 1 1 calc R U . . .
H1BB H -0.5478 1.3543 1.2544 0.035 Uiso 1 1 calc R U . . .
C2B C -0.3779(12) 1.4047(10) 1.3034(7) 0.0234(17) Uani 1 1 d . . . . .
H2BA H -0.3413 1.3958 1.3744 0.028 Uiso 1 1 calc R U . . .
O2B O -0.242(2) 1.1371(17) 1.3236(11) 0.047(4) Uani 1 1 d . . . . .
C3B C -0.248(3) 1.273(2) 1.2705(15) 0.035(4) Uani 1 1 d . . . . .
C4B C -0.103(3) 0.994(3) 1.3112(17) 0.063(6) Uani 1 1 d D U . . .
H4BA H -0.0860 0.9034 1.3705 0.076 Uiso 1 1 calc R U . . .
H4BB H -0.0018 1.0044 1.3056 0.076 Uiso 1 1 calc R U . . .
C5B C -0.152(3) 0.977(3) 1.2126(16) 0.058(6) Uani 1 1 d D U . . .
H5BA H -0.0660 0.8861 1.1983 0.086 Uiso 1 1 calc R U . . .
H5BB H -0.1710 1.0686 1.1555 0.086 Uiso 1 1 calc R U . . .
H5BC H -0.2513 0.9651 1.2201 0.086 Uiso 1 1 calc R U . . .
C6B C -0.6176(17) 2.0717(19) 1.0547(12) 0.021(3) Uani 1 1 d . . . . .
C7B C -0.767(2) 2.148(2) 1.0925(15) 0.030(3) Uani 1 1 d . . . . .
H7BA H -0.8368 2.1016 1.1099 0.035 Uiso 1 1 calc R U . . .
C8B C -0.810(2) 2.294(2) 1.1040(16) 0.034(4) Uani 1 1 d . . . . .
H8BA H -0.9126 2.3488 1.1257 0.040 Uiso 1 1 calc R U . . .
C9B C -0.704(2) 2.359(2) 1.0838(15) 0.031(4) Uani 1 1 d . . . . .
H9BA H -0.7306 2.4542 1.0963 0.037 Uiso 1 1 calc R U . . .
C10B C -0.561(2) 2.284(2) 1.0457(14) 0.030(4) Uani 1 1 d . . . . .
H10B H -0.4908 2.3303 1.0286 0.036 Uiso 1 1 calc R U . . .
C11B C -0.515(2) 2.1405(19) 1.0316(14) 0.027(3) Uani 1 1 d . . . . .
H11B H -0.4147 2.0899 1.0061 0.033 Uiso 1 1 calc R U . . .
C12B C -0.355(2) 1.8217(18) 1.0088(14) 0.023(3) Uani 1 1 d . . . . .
C13B C -0.238(2) 1.763(2) 1.0910(14) 0.028(3) Uani 1 1 d . . . . .
H13B H -0.2666 1.7501 1.1598 0.034 Uiso 1 1 calc R U . . .
C14B C -0.080(2) 1.723(2) 1.0720(18) 0.039(5) Uani 1 1 d . . . . .
H14B H -0.0014 1.6828 1.1290 0.047 Uiso 1 1 calc R U . . .
C15B C -0.031(2) 1.739(2) 0.9759(18) 0.038(5) Uani 1 1 d . . . . .
H15B H 0.0788 1.7131 0.9657 0.045 Uiso 1 1 calc R U . . .
C16B C -0.149(2) 1.796(2) 0.8891(16) 0.032(4) Uani 1 1 d . . . . .
H16B H -0.1191 1.8050 0.8205 0.039 Uiso 1 1 calc R U . . .
C17B C -0.310(2) 1.836(2) 0.9107(14) 0.030(4) Uani 1 1 d . . . . .
H17B H -0.3908 1.8751 0.8550 0.036 Uiso 1 1 calc R U . . .
C18B C -0.671(2) 1.9285(18) 0.9158(13) 0.022(3) Uani 1 1 d . . . . .
C19B C -0.667(2) 1.806(2) 0.8857(16) 0.030(4) Uani 1 1 d . . . . .
H19B H -0.6106 1.7029 0.9286 0.036 Uiso 1 1 calc R U . . .
C20B C -0.748(2) 1.839(2) 0.7915(14) 0.034(4) Uani 1 1 d . . . . .
H20B H -0.7465 1.7560 0.7712 0.040 Uiso 1 1 calc R U . . .
C21B C -0.828(2) 1.981(3) 0.7278(17) 0.040(5) Uani 1 1 d . . . . .
H21B H -0.8818 1.9978 0.6640 0.048 Uiso 1 1 calc R U . . .
C22B C -0.834(2) 2.104(2) 0.7546(14) 0.033(4) Uani 1 1 d . . . . .
H22B H -0.8895 2.2054 0.7097 0.040 Uiso 1 1 calc R U . . .
C23B C -0.755(2) 2.076(2) 0.8496(13) 0.026(3) Uani 1 1 d . . . . .
H23B H -0.7584 2.1601 0.8691 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A N1A 2.144(15) . ?
Pt1A P1A 2.203(5) . ?
Pt1A S1A 2.329(5) . ?
P1A C18A 1.824(16) . ?
P1A C12A 1.838(16) . ?
P1A C6A 1.847(16) . ?
S1A C1A 1.827(17) . ?
N1A C2A 1.483(16) . ?
O1A C3A 1.20(2) . ?
C1A C2A 1.514(19) . ?
O2A C3A 1.33(2) . ?
O2A C4A 1.427(19) . ?
C2A C3A 1.53(2) . ?
C4A C5A 1.43(2) . ?
C6A C7A 1.37(2) . ?
C6A C11A 1.38(2) . ?
C7A C8A 1.41(3) . ?
C8A C9A 1.40(3) . ?
C9A C10A 1.39(3) . ?
C10A C11A 1.37(2) . ?
C12A C13A 1.39(2) . ?
C12A C17A 1.39(2) . ?
C13A C14A 1.37(2) . ?
C14A C15A 1.38(3) . ?
C15A C16A 1.39(3) . ?
C16A C17A 1.39(2) . ?
C18A C23A 1.40(2) . ?
C18A C19A 1.42(2) . ?
C19A C20A 1.36(2) . ?
C20A C21A 1.34(3) . ?
C21A C22A 1.42(3) . ?
C22A C23A 1.39(2) . ?
Pt1B N1B 2.175(13) . ?
Pt1B P1B 2.229(5) . ?
Pt1B S1B 2.291(5) . ?
S1B C1B 1.836(17) . ?
P1B C18B 1.805(18) . ?
P1B C6B 1.812(17) . ?
P1B C12B 1.830(18) . ?
N1B C2B 1.487(16) . ?
O1B C3B 1.20(2) . ?
C1B C2B 1.499(17) . ?
C2B C3B 1.52(2) . ?
O2B C3B 1.34(2) . ?
O2B C4B 1.51(3) . ?
C4B C5B 1.508(13) . ?
C6B C11B 1.39(2) . ?
C6B C7B 1.41(2) . ?
C7B C8B 1.41(3) . ?
C8B C9B 1.39(3) . ?
C9B C10B 1.37(3) . ?
C10B C11B 1.39(2) . ?
C12B C17B 1.36(3) . ?
C12B C13B 1.39(3) . ?
C13B C14B 1.37(3) . ?
C14B C15B 1.35(3) . ?
C15B C16B 1.44(3) . ?
C16B C17B 1.41(3) . ?
C18B C23B 1.39(2) . ?
C18B C19B 1.40(2) . ?
C19B C20B 1.39(3) . ?
C20B C21B 1.34(3) . ?
C21B C22B 1.37(3) . ?
C22B C23B 1.40(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
N1A Pt1A P1A 101.6(4) . . ?
N1A Pt1A S1A 84.5(4) . . ?
P1A Pt1A S1A 173.61(19) . . ?
C18A P1A C12A 102.5(8) . . ?
C18A P1A C6A 103.4(8) . . ?
C12A P1A C6A 103.9(8) . . ?
C18A P1A Pt1A 116.7(5) . . ?
C12A P1A Pt1A 115.6(6) . . ?
C6A P1A Pt1A 113.0(6) . . ?
C1A S1A Pt1A 98.9(6) . . ?
C2A N1A Pt1A 108.1(8) . . ?
C2A C1A S1A 110.2(10) . . ?
C3A O2A C4A 116.9(15) . . ?
N1A C2A C1A 108.5(10) . . ?
N1A C2A C3A 110.6(11) . . ?
C1A C2A C3A 116.5(11) . . ?
O1A C3A O2A 125.6(17) . . ?
O1A C3A C2A 123.7(15) . . ?
O2A C3A C2A 110.4(14) . . ?
O2A C4A C5A 110.9(15) . . ?
C7A C6A C11A 119.9(15) . . ?
C7A C6A P1A 117.2(13) . . ?
C11A C6A P1A 122.9(13) . . ?
C6A C7A C8A 120.8(18) . . ?
C9A C8A C7A 118.7(17) . . ?
C10A C9A C8A 118.8(16) . . ?
C11A C10A C9A 121.7(18) . . ?
C10A C11A C6A 120.0(16) . . ?
C13A C12A C17A 118.0(14) . . ?
C13A C12A P1A 120.2(13) . . ?
C17A C12A P1A 121.8(12) . . ?
C14A C13A C12A 121.9(17) . . ?
C13A C14A C15A 119.7(17) . . ?
C14A C15A C16A 119.9(17) . . ?
C17A C16A C15A 119.2(16) . . ?
C16A C17A C12A 121.2(15) . . ?
C23A C18A C19A 118.5(16) . . ?
C23A C18A P1A 119.4(12) . . ?
C19A C18A P1A 122.0(13) . . ?
C20A C19A C18A 118.7(18) . . ?
C21A C20A C19A 123.1(18) . . ?
C20A C21A C22A 120.6(17) . . ?
C23A C22A C21A 117.7(16) . . ?
C22A C23A C18A 121.3(16) . . ?
N1B Pt1B P1B 101.9(4) . . ?
N1B Pt1B S1B 83.9(4) . . ?
P1B Pt1B S1B 174.2(2) . . ?
C1B S1B Pt1B 98.5(5) . . ?
C18B P1B C6B 104.6(7) . . ?
C18B P1B C12B 103.2(8) . . ?
C6B P1B C12B 102.3(7) . . ?
C18B P1B Pt1B 112.7(5) . . ?
C6B P1B Pt1B 114.4(6) . . ?
C12B P1B Pt1B 118.0(6) . . ?
C2B N1B Pt1B 115.6(8) . . ?
C2B C1B S1B 112.1(8) . . ?
N1B C2B C1B 115.6(10) . . ?
N1B C2B C3B 106.5(11) . . ?
C1B C2B C3B 111.8(11) . . ?
C3B O2B C4B 117.9(17) . . ?
O1B C3B O2B 124.1(18) . . ?
O1B C3B C2B 123.9(16) . . ?
O2B C3B C2B 112.0(16) . . ?
O2B C4B C5B 104(2) . . ?
C11B C6B C7B 119.6(15) . . ?
C11B C6B P1B 122.0(12) . . ?
C7B C6B P1B 118.5(12) . . ?
C8B C7B C6B 119.0(17) . . ?
C9B C8B C7B 120.7(18) . . ?
C10B C9B C8B 119.1(18) . . ?
C9B C10B C11B 121.6(19) . . ?
C10B C11B C6B 119.8(17) . . ?
C17B C12B C13B 119.2(17) . . ?
C17B C12B P1B 123.1(14) . . ?
C13B C12B P1B 117.7(13) . . ?
C14B C13B C12B 119.6(18) . . ?
C15B C14B C13B 123(2) . . ?
C14B C15B C16B 118.8(19) . . ?
C17B C16B C15B 117.0(17) . . ?
C12B C17B C16B 122.3(18) . . ?
C23B C18B C19B 118.3(16) . . ?
C23B C18B P1B 123.5(13) . . ?
C19B C18B P1B 118.2(13) . . ?
C20B C19B C18B 118.2(17) . . ?
C21B C20B C19B 123.2(17) . . ?
C20B C21B C22B 120.1(18) . . ?
C21B C22B C23B 118.6(19) . . ?
C18B C23B C22B 121.6(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1A S1A C1A C2A 26.0(9) . . . . ?
Pt1A N1A C2A C1A 58.6(11) . . . . ?
Pt1A N1A C2A C3A -172.5(9) . . . . ?
S1A C1A C2A N1A -56.2(12) . . . . ?
S1A C1A C2A C3A 178.2(9) . . . . ?
C4A O2A C3A O1A 4(3) . . . . ?
C4A O2A C3A C2A -169.1(14) . . . . ?
N1A C2A C3A O1A 21(2) . . . . ?
C1A C2A C3A O1A 145.2(17) . . . . ?
N1A C2A C3A O2A -165.8(13) . . . . ?
C1A C2A C3A O2A -41.3(18) . . . . ?
C3A O2A C4A C5A 79(2) . . . . ?
C18A P1A C6A C7A -79.0(16) . . . . ?
C12A P1A C6A C7A 174.2(15) . . . . ?
Pt1A P1A C6A C7A 48.1(16) . . . . ?
C18A P1A C6A C11A 101.5(16) . . . . ?
C12A P1A C6A C11A -5.2(17) . . . . ?
Pt1A P1A C6A C11A -131.3(14) . . . . ?
C11A C6A C7A C8A -3(3) . . . . ?
P1A C6A C7A C8A 177.6(16) . . . . ?
C6A C7A C8A C9A 3(3) . . . . ?
C7A C8A C9A C10A -1(3) . . . . ?
C8A C9A C10A C11A -2(3) . . . . ?
C9A C10A C11A C6A 2(3) . . . . ?
C7A C6A C11A C10A 0(3) . . . . ?
P1A C6A C11A C10A 179.6(13) . . . . ?
C18A P1A C12A C13A 168.5(14) . . . . ?
C6A P1A C12A C13A -84.1(15) . . . . ?
Pt1A P1A C12A C13A 40.4(15) . . . . ?
C18A P1A C12A C17A -11.9(15) . . . . ?
C6A P1A C12A C17A 95.6(15) . . . . ?
Pt1A P1A C12A C17A -140.0(12) . . . . ?
C17A C12A C13A C14A -2(3) . . . . ?
P1A C12A C13A C14A 178.1(14) . . . . ?
C12A C13A C14A C15A 2(3) . . . . ?
C13A C14A C15A C16A 1(3) . . . . ?
C14A C15A C16A C17A -3(3) . . . . ?
C15A C16A C17A C12A 3(3) . . . . ?
C13A C12A C17A C16A -1(2) . . . . ?
P1A C12A C17A C16A 179.5(14) . . . . ?
C12A P1A C18A C23A -80.4(14) . . . . ?
C6A P1A C18A C23A 171.8(13) . . . . ?
Pt1A P1A C18A C23A 47.0(15) . . . . ?
C12A P1A C18A C19A 95.6(15) . . . . ?
C6A P1A C18A C19A -12.2(16) . . . . ?
Pt1A P1A C18A C19A -137.0(12) . . . . ?
C23A C18A C19A C20A 1(2) . . . . ?
P1A C18A C19A C20A -175.5(13) . . . . ?
C18A C19A C20A C21A -1(3) . . . . ?
C19A C20A C21A C22A 1(3) . . . . ?
C20A C21A C22A C23A 0(3) . . . . ?
C21A C22A C23A C18A -1(3) . . . . ?
C19A C18A C23A C22A 1(2) . . . . ?
P1A C18A C23A C22A 176.7(13) . . . . ?
Pt1B S1B C1B C2B 39.8(9) . . . . ?
Pt1B N1B C2B C1B 7.8(12) . . . . ?
Pt1B N1B C2B C3B 132.7(11) . . . . ?
S1B C1B C2B N1B -33.5(13) . . . . ?
S1B C1B C2B C3B -155.6(11) . . . . ?
C4B O2B C3B O1B 8(3) . . . . ?
C4B O2B C3B C2B -170.8(15) . . . . ?
N1B C2B C3B O1B 7(2) . . . . ?
C1B C2B C3B O1B 134.0(19) . . . . ?
N1B C2B C3B O2B -174.6(14) . . . . ?
C1B C2B C3B O2B -47.5(19) . . . . ?
C3B O2B C4B C5B -82(2) . . . . ?
C18B P1B C6B C11B -98.8(15) . . . . ?
C12B P1B C6B C11B 8.5(16) . . . . ?
Pt1B P1B C6B C11B 137.3(13) . . . . ?
C18B P1B C6B C7B 81.2(15) . . . . ?
C12B P1B C6B C7B -171.4(14) . . . . ?
Pt1B P1B C6B C7B -42.6(15) . . . . ?
C11B C6B C7B C8B 1(3) . . . . ?
P1B C6B C7B C8B -178.8(14) . . . . ?
C6B C7B C8B C9B -3(3) . . . . ?
C7B C8B C9B C10B 4(3) . . . . ?
C8B C9B C10B C11B -3(3) . . . . ?
C9B C10B C11B C6B 1(3) . . . . ?
C7B C6B C11B C10B 0(3) . . . . ?
P1B C6B C11B C10B -180.0(14) . . . . ?
C18B P1B C12B C17B 10.4(16) . . . . ?
C6B P1B C12B C17B -98.1(15) . . . . ?
Pt1B P1B C12B C17B 135.4(13) . . . . ?
C18B P1B C12B C13B -172.9(13) . . . . ?
C6B P1B C12B C13B 78.6(14) . . . . ?
Pt1B P1B C12B C13B -47.8(14) . . . . ?
C17B C12B C13B C14B 1(3) . . . . ?
P1B C12B C13B C14B -175.6(15) . . . . ?
C12B C13B C14B C15B 0(3) . . . . ?
C13B C14B C15B C16B -2(3) . . . . ?
C14B C15B C16B C17B 2(3) . . . . ?
C13B C12B C17B C16B -1(3) . . . . ?
P1B C12B C17B C16B 175.8(14) . . . . ?
C15B C16B C17B C12B -1(3) . . . . ?
C6B P1B C18B C23B 6.9(16) . . . . ?
C12B P1B C18B C23B -99.7(15) . . . . ?
Pt1B P1B C18B C23B 131.8(13) . . . . ?
C6B P1B C18B C19B -173.9(14) . . . . ?
C12B P1B C18B C19B 79.4(15) . . . . ?
Pt1B P1B C18B C19B -49.0(16) . . . . ?
C23B C18B C19B C20B -1(3) . . . . ?
P1B C18B C19B C20B -179.7(14) . . . . ?
C18B C19B C20B C21B 1(3) . . . . ?
C19B C20B C21B C22B 0(3) . . . . ?
C20B C21B C22B C23B 0(3) . . . . ?
C19B C18B C23B C22B 0(3) . . . . ?
P1B C18B C23B C22B 179.1(14) . . . . ?
C21B C22B C23B C18B 1(3) . . . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -3.569
_refine_diff_density_rms         0.240


# start Validation Reply Form
_vrf_PLAT111_jdu03gig            
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The structure is chiral and so it was refined in the space group
 P1. It can be also refined in the space group P-1 applying a disorder on
 the chiral atom present. In the space group P1 the structure shows strong
 pseudo-symmetry and large correlation especially between the pseudo-symmetry
 equivalent positions of the Platinum atoms. Yet it was considered more
 correct to refine in the chiral space group P1.
;
_vrf_PLAT113_jdu03gig            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check 
RESPONSE: The structure is chiral and so it was refined in the space group
 P1. It can be also refined in the space group P-1 applying a disorder on
 the chiral atom present. In the space group P1 the structure shows strong
 pseudo-symmetry and large correlation especially between the pseudo-symmetry
 equivalent positions of the Platinum atoms. Yet it was considered more
 correct to refine in the chiral space group P1.
;
_vrf_PLAT342_jdu03gig            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02857 Ang.  
RESPONSE: The low bond precision is due to the strong pseudo-symmetry
 observed in the crystal.
;
_vrf_PLAT972_jdu03gig            
;
PROBLEM: Check Calcd Residual Density  0.76A From    Pt1B      -3.50 eA-3  
RESPONSE: The presence of some residual electron density in the surrounding
 of the Platinum atom could not be avoided changing the parameters in the
 empirical absorption correction. An analitical/numerical absorption correction
 was not possible since the crystal was not more available. It was considered
 that the presence of these electron densities around the platinum atom does
 not influence the correctness of the structure and that it is common in case
 of having heavy atoms. 
;
# 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_jdu04gig
_database_code_depnum_ccdc_archive 'CCDC 1501907'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 P2 Pt S'
_chemical_formula_weight         703.65
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
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   9.6068(3)
_cell_length_b                   29.7785(11)
_cell_length_c                   10.3464(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.467(2)
_cell_angle_gamma                90
_cell_volume                     2754.53(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    42246
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      31.53

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.306
_shelx_estimated_absorpt_T_min   0.087
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_specimen_support 
'magnetic support with 20 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'MACScience Co. M18X-HF'
_diffrn_source_power             48
_diffrn_source_current           250
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            42246
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         31.532
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8644
_reflns_number_gt                6178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+7.6151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8644
_refine_ls_number_parameters     431
_refine_ls_number_restraints     637
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.015
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.08534(3) -0.13877(2) 0.68945(2) 0.03613(9) Uani 1 1 d . . . . .
H1 H 1.0803 -0.1134 0.5618 0.20(7) Uiso 1 1 d R . . . .
P1 P 0.92231(16) -0.18611(5) 0.54194(15) 0.0271(3) Uani 1 1 d . . . . .
S1 S 1.08017(18) -0.18693(6) 0.86815(17) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.9507(6) -0.20415(19) 0.3860(6) 0.0293(11) Uani 1 1 d . . . . .
P2 P 1.24646(18) -0.08664(5) 0.82478(17) 0.0377(4) Uani 1 1 d . . . . .
C2 C 1.0624(8) -0.1855(2) 0.3498(8) 0.0442(15) Uani 1 1 d . . . . .
H2A H 1.1211 -0.1617 0.4038 0.053 Uiso 1 1 calc R U . . .
C3 C 1.0898(10) -0.2011(3) 0.2354(10) 0.058(2) Uani 1 1 d . . . . .
H3A H 1.1660 -0.1877 0.2103 0.070 Uiso 1 1 calc R U . . .
C4 C 1.0070(9) -0.2360(3) 0.1580(8) 0.0487(17) Uani 1 1 d . . . . .
H4A H 1.0275 -0.2473 0.0809 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8934(8) -0.2546(2) 0.1931(7) 0.0420(14) Uani 1 1 d . . . . .
H5A H 0.8340 -0.2780 0.1377 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8657(7) -0.2397(2) 0.3066(7) 0.0340(12) Uani 1 1 d . . . . .
H6A H 0.7895 -0.2533 0.3314 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7317(6) -0.16532(19) 0.4856(6) 0.0300(11) Uani 1 1 d . . . . .
C8 C 0.6386(7) -0.1618(2) 0.3456(7) 0.0363(13) Uani 1 1 d . . . . .
H8A H 0.6732 -0.1710 0.2747 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4943(8) -0.1447(2) 0.3115(9) 0.0507(19) Uani 1 1 d . . . . .
H9A H 0.4318 -0.1414 0.2166 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4420(10) -0.1326(3) 0.4115(13) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.3420 -0.1223 0.3865 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5331(13) -0.1351(4) 0.5484(12) 0.081(4) Uani 1 1 d . . . . .
H11A H 0.4970 -0.1255 0.6180 0.098 Uiso 1 1 calc R U . . .
C12 C 0.6765(11) -0.1515(3) 0.5863(9) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.7383 -0.1534 0.6818 0.075 Uiso 1 1 calc R U . . .
C13 C 0.9229(7) -0.23863(19) 0.6343(6) 0.0345(12) Uani 1 1 d . . . . .
H13A H 0.8288 -0.2552 0.5858 0.041 Uiso 1 1 calc R U . . .
H13B H 1.0072 -0.2577 0.6338 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9381(8) -0.2295(2) 0.7840(7) 0.0381(13) Uani 1 1 d . . . . .
H14A H 0.9648 -0.2578 0.8377 0.046 Uiso 1 1 calc R U . . .
H14B H 0.8404 -0.2193 0.7851 0.046 Uiso 1 1 calc R U . . .
C15 C 1.2053(8) -0.0651(2) 0.9804(6) 0.057(2) Uani 1 1 d G . . . .
C16 C 1.1453(13) -0.0932(2) 1.0539(10) 0.058(3) Uani 0.438(9) 1 d G U P A 1
H16A H 1.1213 -0.1234 1.0251 0.070 Uiso 0.438(9) 1 calc R U P A 1
C17 C 1.1204(13) -0.0770(3) 1.1697(10) 0.062(3) Uani 0.438(9) 1 d G U P A 1
H17A H 1.0793 -0.0962 1.2199 0.074 Uiso 0.438(9) 1 calc R U P A 1
C18 C 1.1554(10) -0.0328(3) 1.2118(8) 0.074(2) Uani 1 1 d G U . A .
H18A H 1.1384 -0.0217 1.2909 0.089 Uiso 1 1 calc R U . B 1
C19 C 1.2155(13) -0.0047(2) 1.1383(10) 0.059(3) Uani 0.438(9) 1 d G U P A 1
H19A H 1.2394 0.0256 1.1671 0.071 Uiso 0.438(9) 1 calc R U P A 1
C20 C 1.2404(12) -0.0208(2) 1.0226(9) 0.051(3) Uani 0.438(9) 1 d G U P A 1
H20A H 1.2814 -0.0016 0.9723 0.062 Uiso 0.438(9) 1 calc R U P A 1
C16' C 1.0931(15) -0.0761(5) 0.9915(18) 0.053(3) Uani 0.562(9) 1 d . U P A 2
H16B H 1.0178 -0.0917 0.9194 0.064 Uiso 0.562(9) 1 calc R U P A 2
C17' C 1.0744(17) -0.0643(6) 1.1232(19) 0.058(2) Uani 0.562(9) 1 d . U P A 2
H17B H 1.0008 -0.0800 1.1466 0.070 Uiso 0.562(9) 1 calc R U P A 2
C19' C 1.3184(18) -0.0377(5) 1.2042(17) 0.058(2) Uani 0.562(9) 1 d . U P A 2
H19B H 1.4030 -0.0305 1.2845 0.070 Uiso 0.562(9) 1 calc R U P A 2
C20' C 1.3425(16) -0.0520(5) 1.0859(14) 0.048(2) Uani 0.562(9) 1 d . U P A 2
H20B H 1.4373 -0.0529 1.0768 0.058 Uiso 0.562(9) 1 calc R U P A 2
C21 C 1.4254(8) -0.1068(3) 0.9191(10) 0.030(2) Uani 0.428(8) 1 d DG U P C 1
C22 C 1.4653(12) -0.1468(3) 0.8727(11) 0.033(2) Uani 0.428(8) 1 d DG U P C 1
H22 H 1.3928 -0.1633 0.8008 0.040 Uiso 0.428(8) 1 calc R U P C 1
C23 C 1.6112(13) -0.1625(3) 0.9315(13) 0.039(3) Uani 0.428(8) 1 d DG U P C 1
H23 H 1.6385 -0.1899 0.8998 0.047 Uiso 0.428(8) 1 calc R U P C 1
C24 C 1.7173(9) -0.1383(3) 1.0367(12) 0.040(2) Uani 0.428(8) 1 d DG U P C 1
H24 H 1.8170 -0.1491 1.0769 0.048 Uiso 0.428(8) 1 calc R U P C 1
C25 C 1.6774(9) -0.0983(3) 1.0832(10) 0.039(2) Uani 0.428(8) 1 d DG U P C 1
H25 H 1.7498 -0.0817 1.1551 0.047 Uiso 0.428(8) 1 calc R U P C 1
C26 C 1.5314(10) -0.0825(3) 1.0244(10) 0.033(2) Uani 0.428(8) 1 d DG U P C 1
H26 H 1.5042 -0.0552 1.0561 0.039 Uiso 0.428(8) 1 calc R U P C 1
C21' C 1.4510(11) -0.1049(3) 0.8785(12) 0.0315(19) Uani 0.572(8) 1 d D U P C 2
C22' C 1.4800(13) -0.1496(4) 0.9158(13) 0.033(2) Uani 0.572(8) 1 d D U P C 2
H22' H 1.3999 -0.1691 0.9101 0.040 Uiso 0.572(8) 1 calc R U P C 2
C23' C 1.6245(13) -0.1659(4) 0.9612(14) 0.039(2) Uani 0.572(8) 1 d D U P C 2
H23' H 1.6416 -0.1968 0.9839 0.046 Uiso 0.572(8) 1 calc R U P C 2
C24' C 1.7440(12) -0.1386(4) 0.9745(13) 0.0406(19) Uani 0.572(8) 1 d D U P C 2
H24' H 1.8435 -0.1496 1.0148 0.049 Uiso 0.572(8) 1 calc R U P C 2
C25' C 1.7160(12) -0.0937(4) 0.9270(13) 0.045(2) Uani 0.572(8) 1 d D U P C 2
H25' H 1.7949 -0.0750 0.9243 0.054 Uiso 0.572(8) 1 calc R U P C 2
C26' C 1.5689(11) -0.0776(3) 0.8841(12) 0.040(2) Uani 0.572(8) 1 d D U P C 2
H26' H 1.5500 -0.0469 0.8581 0.048 Uiso 0.572(8) 1 calc R U P C 2
C27 C 1.2550(7) -0.0347(2) 0.7335(7) 0.0393(12) Uani 1 1 d D U . . .
C30 C 1.2596(10) 0.0437(3) 0.5847(9) 0.0589(17) Uani 1 1 d D U . . .
H30 H 1.2663 0.0721 0.5503 0.071 Uiso 1 1 d R U . D .
C28 C 1.1186(18) -0.0159(5) 0.6580(17) 0.046(2) Uani 0.462(8) 1 d . U P D 1
H28 H 1.0276 -0.0278 0.6599 0.055 Uiso 0.462(8) 1 calc R U P D 1
C29 C 1.122(2) 0.0222(5) 0.5771(18) 0.051(3) Uani 0.462(8) 1 d . U P D 1
H29 H 1.0296 0.0341 0.5154 0.061 Uiso 0.462(8) 1 calc R U P D 1
C31 C 1.385(2) 0.0141(5) 0.6450(18) 0.049(2) Uani 0.462(8) 1 d . U P D 1
H31 H 1.4739 0.0202 0.6286 0.059 Uiso 0.462(8) 1 calc R U P D 1
C32 C 1.3826(18) -0.0230(5) 0.7262(16) 0.042(2) Uani 0.462(8) 1 d . U P D 1
H32 H 1.4715 -0.0392 0.7748 0.051 Uiso 0.462(8) 1 calc R U P D 1
C28' C 1.2287(15) 0.0074(3) 0.7791(13) 0.042(2) Uani 0.538(8) 1 d D U P D 2
H28' H 1.2108 0.0091 0.8634 0.051 Uiso 0.538(8) 1 calc R U P D 2
C29' C 1.2275(17) 0.0472(4) 0.7066(12) 0.051(2) Uani 0.538(8) 1 d D U P D 2
H29' H 1.2060 0.0753 0.7383 0.061 Uiso 0.538(8) 1 calc R U P D 2
C31' C 1.3086(16) 0.0061(3) 0.5426(14) 0.051(2) Uani 0.538(8) 1 d D U P D 2
H31' H 1.3438 0.0060 0.4679 0.061 Uiso 0.538(8) 1 calc R U P D 2
C32' C 1.3041(15) -0.0323(4) 0.6154(13) 0.044(2) Uani 0.538(8) 1 d D U P D 2
H32' H 1.3356 -0.0595 0.5865 0.052 Uiso 0.538(8) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2405(14) . ?
Pt1 P2 2.2758(15) . ?
Pt1 S1 2.3547(19) . ?
P1 C1 1.814(6) . ?
P1 C7 1.815(6) . ?
P1 C13 1.831(6) . ?
S1 C14 1.832(7) . ?
C1 C2 1.376(9) . ?
C1 C6 1.403(8) . ?
P2 C21 1.743(7) . ?
P2 C27 1.829(7) . ?
P2 C15 1.904(6) . ?
P2 C21' 1.915(10) . ?
C2 C3 1.384(11) . ?
C3 C4 1.373(12) . ?
C4 C5 1.385(11) . ?
C5 C6 1.370(9) . ?
C7 C12 1.393(10) . ?
C7 C8 1.400(8) . ?
C8 C9 1.396(10) . ?
C9 C10 1.353(15) . ?
C10 C11 1.368(16) . ?
C11 C12 1.377(12) . ?
C13 C14 1.527(9) . ?
C15 C16' 1.172(15) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C20' 1.424(15) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C17' 1.345(19) . ?
C18 C19 1.3900 . ?
C18 C19' 1.604(18) . ?
C19 C20 1.3900 . ?
C16' C17' 1.48(2) . ?
C19' C20' 1.39(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C21' C26' 1.378(12) . ?
C21' C22' 1.384(12) . ?
C22' C23' 1.380(12) . ?
C23' C24' 1.371(14) . ?
C24' C25' 1.414(13) . ?
C25' C26' 1.402(12) . ?
C27 C32 1.304(17) . ?
C27 C28 1.376(15) . ?
C27 C28' 1.395(8) . ?
C27 C32' 1.463(15) . ?
C30 C31' 1.347(9) . ?
C30 C29' 1.407(9) . ?
C30 C31 1.434(19) . ?
C30 C29 1.447(19) . ?
C28 C29 1.42(2) . ?
C31 C32 1.39(2) . ?
C28' C29' 1.401(9) . ?
C31' C32' 1.378(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 175.35(6) . . ?
P1 Pt1 S1 86.64(5) . . ?
P2 Pt1 S1 97.89(6) . . ?
C1 P1 C7 106.1(3) . . ?
C1 P1 C13 103.8(3) . . ?
C7 P1 C13 105.6(3) . . ?
C1 P1 Pt1 119.82(19) . . ?
C7 P1 Pt1 112.1(2) . . ?
C13 P1 Pt1 108.30(19) . . ?
C14 S1 Pt1 105.9(2) . . ?
C2 C1 C6 119.3(6) . . ?
C2 C1 P1 120.5(5) . . ?
C6 C1 P1 120.0(5) . . ?
C21 P2 C27 111.0(4) . . ?
C21 P2 C15 96.3(4) . . ?
C27 P2 C15 102.4(3) . . ?
C27 P2 C21' 98.9(4) . . ?
C15 P2 C21' 111.0(4) . . ?
C21 P2 Pt1 114.8(3) . . ?
C27 P2 Pt1 114.1(2) . . ?
C15 P2 Pt1 116.4(2) . . ?
C21' P2 Pt1 112.3(3) . . ?
C1 C2 C3 120.5(7) . . ?
C4 C3 C2 120.1(7) . . ?
C3 C4 C5 119.6(7) . . ?
C6 C5 C4 120.9(7) . . ?
C5 C6 C1 119.5(6) . . ?
C12 C7 C8 118.5(6) . . ?
C12 C7 P1 118.4(5) . . ?
C8 C7 P1 123.1(5) . . ?
C9 C8 C7 119.2(7) . . ?
C10 C9 C8 121.0(8) . . ?
C9 C10 C11 120.1(8) . . ?
C10 C11 C12 120.5(9) . . ?
C11 C12 C7 120.5(8) . . ?
C14 C13 P1 111.0(4) . . ?
C13 C14 S1 112.5(5) . . ?
C16 C15 C20 120.0 . . ?
C16' C15 C20' 128.9(11) . . ?
C16' C15 P2 118.1(8) . . ?
C16 C15 P2 121.1(4) . . ?
C20 C15 P2 118.9(4) . . ?
C20' C15 P2 108.7(7) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17' C18 C19' 103.6(9) . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C15 C16' C17' 116.8(13) . . ?
C18 C17' C16' 123.9(13) . . ?
C20' C19' C18 123.4(12) . . ?
C19' C20' C15 110.7(12) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P2 116.2(6) . . ?
C26 C21 P2 123.4(6) . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C26' C21' C22' 118.5(10) . . ?
C26' C21' P2 125.8(8) . . ?
C22' C21' P2 115.7(8) . . ?
C23' C22' C21' 120.5(10) . . ?
C24' C23' C22' 121.8(11) . . ?
C23' C24' C25' 118.6(10) . . ?
C26' C25' C24' 118.4(10) . . ?
C21' C26' C25' 121.9(10) . . ?
C32 C27 C28 125.3(11) . . ?
C28' C27 C32' 113.0(8) . . ?
C32 C27 P2 118.6(8) . . ?
C28 C27 P2 115.1(8) . . ?
C28' C27 P2 122.5(7) . . ?
C32' C27 P2 124.2(6) . . ?
C31' C30 C29' 124.7(10) . . ?
C31 C30 C29 110.9(11) . . ?
C27 C28 C29 116.1(15) . . ?
C28 C29 C30 122.6(14) . . ?
C32 C31 C30 123.6(15) . . ?
C27 C32 C31 118.0(14) . . ?
C27 C28' C29' 123.1(11) . . ?
C28' C29' C30 117.1(11) . . ?
C30 C31' C32' 115.3(11) . . ?
C31' C32' C27 125.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C2 121.2(6) . . . . ?
C13 P1 C1 C2 -127.7(6) . . . . ?
Pt1 P1 C1 C2 -6.8(6) . . . . ?
C7 P1 C1 C6 -63.5(5) . . . . ?
C13 P1 C1 C6 47.6(5) . . . . ?
Pt1 P1 C1 C6 168.5(4) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
P1 C1 C2 C3 176.1(6) . . . . ?
C1 C2 C3 C4 -1.0(13) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
C3 C4 C5 C6 -2.1(12) . . . . ?
C4 C5 C6 C1 1.9(10) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
P1 C1 C6 C5 -176.6(5) . . . . ?
C1 P1 C7 C12 176.4(6) . . . . ?
C13 P1 C7 C12 66.6(7) . . . . ?
Pt1 P1 C7 C12 -51.1(6) . . . . ?
C1 P1 C7 C8 -4.8(6) . . . . ?
C13 P1 C7 C8 -114.5(5) . . . . ?
Pt1 P1 C7 C8 127.7(5) . . . . ?
C12 C7 C8 C9 0.1(10) . . . . ?
P1 C7 C8 C9 -178.8(5) . . . . ?
C7 C8 C9 C10 -1.8(11) . . . . ?
C8 C9 C10 C11 3.0(14) . . . . ?
C9 C10 C11 C12 -2.4(16) . . . . ?
C10 C11 C12 C7 0.7(17) . . . . ?
C8 C7 C12 C11 0.5(13) . . . . ?
P1 C7 C12 C11 179.4(8) . . . . ?
C1 P1 C13 C14 166.3(4) . . . . ?
C7 P1 C13 C14 -82.3(5) . . . . ?
Pt1 P1 C13 C14 37.9(5) . . . . ?
P1 C13 C14 S1 -44.0(6) . . . . ?
Pt1 S1 C14 C13 29.7(5) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
P2 C15 C16 C17 178.1(5) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
P2 C15 C20 C19 -178.1(5) . . . . ?
C20' C15 C16' C17' 17(2) . . . . ?
P2 C15 C16' C17' 171.3(11) . . . . ?
C19' C18 C17' C16' -36.6(18) . . . . ?
C15 C16' C17' C18 18(2) . . . . ?
C17' C18 C19' C20' 30.3(18) . . . . ?
C18 C19' C20' C15 -5.2(19) . . . . ?
C16' C15 C20' C19' -21.7(19) . . . . ?
P2 C15 C20' C19' -177.5(10) . . . . ?
C27 P2 C21 C22 -112.3(6) . . . . ?
C15 P2 C21 C22 141.9(6) . . . . ?
Pt1 P2 C21 C22 18.9(7) . . . . ?
C27 P2 C21 C26 60.0(8) . . . . ?
C15 P2 C21 C26 -45.8(7) . . . . ?
Pt1 P2 C21 C26 -168.8(5) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
P2 C21 C22 C23 172.6(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
P2 C21 C26 C25 -172.0(9) . . . . ?
C26' C21' C22' C23' 1.8(18) . . . . ?
P2 C21' C22' C23' -177.6(10) . . . . ?
C21' C22' C23' C24' 2(2) . . . . ?
C22' C23' C24' C25' -6(2) . . . . ?
C23' C24' C25' C26' 7.6(19) . . . . ?
C22' C21' C26' C25' -0.4(19) . . . . ?
P2 C21' C26' C25' 178.9(9) . . . . ?
C24' C25' C26' C21' -4.3(19) . . . . ?
C21 P2 C27 C32 12.0(10) . . . . ?
C15 P2 C27 C32 113.8(9) . . . . ?
Pt1 P2 C27 C32 -119.5(9) . . . . ?
C21 P2 C27 C28 -178.9(9) . . . . ?
C15 P2 C27 C28 -77.1(9) . . . . ?
Pt1 P2 C27 C28 49.6(9) . . . . ?
C15 P2 C27 C28' -2.2(8) . . . . ?
C21' P2 C27 C28' -116.2(9) . . . . ?
Pt1 P2 C27 C28' 124.5(8) . . . . ?
C15 P2 C27 C32' 171.3(8) . . . . ?
C21' P2 C27 C32' 57.4(9) . . . . ?
Pt1 P2 C27 C32' -62.0(8) . . . . ?
C32 C27 C28 C29 -7(2) . . . . ?
P2 C27 C28 C29 -174.9(12) . . . . ?
C27 C28 C29 C30 -7(2) . . . . ?
C31 C30 C29 C28 19(2) . . . . ?
C29 C30 C31 C32 -20(2) . . . . ?
C28 C27 C32 C31 6(2) . . . . ?
P2 C27 C32 C31 173.8(11) . . . . ?
C30 C31 C32 C27 9(2) . . . . ?
C32' C27 C28' C29' 9.1(16) . . . . ?
P2 C27 C28' C29' -176.7(10) . . . . ?
C27 C28' C29' C30 -2(2) . . . . ?
C31' C30 C29' C28' -8(2) . . . . ?
C29' C30 C31' C32' 10.0(19) . . . . ?
C30 C31' C32' C27 -2(2) . . . . ?
C28' C27 C32' C31' -7.5(17) . . . . ?
P2 C27 C32' C31' 178.5(11) . . . . ?

_refine_diff_density_max         6.203
_refine_diff_density_min         -2.873
_refine_diff_density_rms         0.190

# start Validation Reply Form
_vrf_PLAT971_jdu04gig            
;
PROBLEM: Check Calcd Residual Density  0.93A From      S1       6.31 eA-3  
RESPONSE: The presence of some residual electron density in the surrounding
 of the Platinum atom could not be avoided changing the parameters in the
 empirical absorption correction. An analitical/numerical absorption correction
 was not possible since the crystal was not more available. It was considered
 that the presence of these electron densities around the platinum atom does
 not influence the correctness of the structure and that it is common in case
 of having heavy atoms. This electron density is located between the Sulfur
 and the Platinum atom.
;
_vrf_PLAT972_jdu04gig            
;
PROBLEM: Check Calcd Residual Density  0.77A From     Pt1      -2.74 eA-3  
RESPONSE: The presence of some residual electron density in the surrounding
 of the Platinum atom could not be avoided changing the parameters in the
 empirical absorption correction. An analitical/numerical absorption correction
 was not possible since the crystal was not more available. It was considered
 that the presence of these electron densities around the platinum atom does
 not influence the correctness of the structure and that it is common in case
 of having heavy atoms.
;
# end Validation Reply Form


