# 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_FO5546
_database_code_depnum_ccdc_archive 'CCDC 1446182'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H12 O2 S2'
_chemical_formula_sum            'C11 H12 O2 S2'
_chemical_formula_weight         240.33

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'
O O 0.0106 0.0060 '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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.4024(4)
_cell_length_b                   14.0954(6)
_cell_length_c                   7.7684(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.530(2)
_cell_angle_gamma                90
_cell_volume                     1137.94(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8017
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8017
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.47
_reflns_number_total             2583
_reflns_number_gt                2245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+1.4707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2583
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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
S1 S -0.01097(6) 0.40867(5) 0.71935(9) 0.03378(19) Uani 1 1 d . . .
S2 S 0.12509(6) 0.34076(5) 1.04413(9) 0.03291(19) Uani 1 1 d . . .
O1 O 0.19498(18) 0.41618(14) 0.4756(2) 0.0321(4) Uani 1 1 d . . .
H1O2 H 0.117(4) 0.419(3) 0.522(5) 0.084(14) Uiso 1 1 d . . .
O2 O 0.51937(15) 0.42205(12) 0.7964(2) 0.0263(4) Uani 1 1 d . . .
C1 C 0.1248(2) 0.37709(17) 0.8301(3) 0.0234(5) Uani 1 1 d . . .
C2 C 0.2510(2) 0.37579(18) 0.7664(3) 0.0228(5) Uani 1 1 d . . .
H2 H 0.317(3) 0.358(2) 0.846(4) 0.031(7) Uiso 1 1 d . . .
C3 C 0.2817(2) 0.39193(16) 0.5995(3) 0.0242(5) Uani 1 1 d . . .
C4 C 0.4112(2) 0.37801(17) 0.5333(3) 0.0232(5) Uani 1 1 d . . .
C5 C 0.4182(3) 0.34856(18) 0.3615(3) 0.0279(5) Uani 1 1 d . . .
H5 H 0.335(3) 0.340(2) 0.292(4) 0.034(8) Uiso 1 1 d . . .
C6 C 0.5343(3) 0.33197(19) 0.2875(4) 0.0325(6) Uani 1 1 d . . .
H6 H 0.536(3) 0.313(2) 0.169(4) 0.030(7) Uiso 1 1 d . . .
C7 C 0.6473(3) 0.3462(2) 0.3849(4) 0.0343(6) Uani 1 1 d . . .
H7 H 0.725(3) 0.334(2) 0.339(4) 0.040(9) Uiso 1 1 d . . .
C8 C 0.6450(2) 0.37555(19) 0.5547(3) 0.0293(5) Uani 1 1 d . . .
H8 H 0.724(3) 0.3864(19) 0.618(3) 0.025(7) Uiso 1 1 d . . .
C9 C 0.5276(2) 0.39205(16) 0.6303(3) 0.0229(5) Uani 1 1 d . . .
C10 C -0.0400(3) 0.3481(2) 1.1020(4) 0.0371(6) Uani 1 1 d . . .
H10C H -0.090(3) 0.301(2) 1.038(4) 0.043(9) Uiso 1 1 d . . .
H10B H -0.067(3) 0.412(2) 1.082(4) 0.041(9) Uiso 1 1 d . . .
H10A H -0.038(4) 0.334(3) 1.228(5) 0.072(13) Uiso 1 1 d . . .
C11 C 0.6380(2) 0.4410(2) 0.8926(4) 0.0302(6) Uani 1 1 d . . .
H11C H 0.616(2) 0.4640(19) 1.004(3) 0.021(7) Uiso 1 1 d . . .
H11B H 0.688(3) 0.488(2) 0.833(3) 0.026(7) Uiso 1 1 d . . .
H11A H 0.685(3) 0.382(2) 0.909(4) 0.036(8) Uiso 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
S1 C1 1.681(2) . ?
S2 C1 1.739(3) . ?
S2 C10 1.797(3) . ?
O1 C3 1.334(3) . ?
O1 H1O2 0.90(5) . ?
O2 C9 1.364(3) . ?
O2 C11 1.439(3) . ?
C1 C2 1.424(3) . ?
C2 C3 1.368(3) . ?
C2 H2 0.94(3) . ?
C3 C4 1.476(3) . ?
C4 C5 1.403(3) . ?
C4 C9 1.412(3) . ?
C5 C6 1.380(4) . ?
C5 H5 1.01(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.96(3) . ?
C7 C8 1.384(4) . ?
C7 H7 0.91(3) . ?
C8 C9 1.398(3) . ?
C8 H8 0.95(3) . ?
C10 H10C 0.97(3) . ?
C10 H10B 0.95(3) . ?
C10 H10A 1.00(4) . ?
C11 H11C 0.96(3) . ?
C11 H11B 0.97(3) . ?
C11 H11A 0.97(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
C1 S2 C10 105.11(13) . . ?
C3 O1 H1O2 108(3) . . ?
C9 O2 C11 117.42(19) . . ?
C2 C1 S1 126.29(19) . . ?
C2 C1 S2 111.47(17) . . ?
S1 C1 S2 122.23(14) . . ?
C3 C2 C1 125.8(2) . . ?
C3 C2 H2 118.1(18) . . ?
C1 C2 H2 115.9(18) . . ?
O1 C3 C2 123.1(2) . . ?
O1 C3 C4 112.4(2) . . ?
C2 C3 C4 124.3(2) . . ?
C5 C4 C9 118.0(2) . . ?
C5 C4 C3 117.2(2) . . ?
C9 C4 C3 124.8(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 120.4(17) . . ?
C4 C5 H5 117.7(17) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.3(18) . . ?
C7 C6 H6 120.6(18) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119(2) . . ?
C6 C7 H7 120.0(19) . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.3(17) . . ?
C9 C8 H8 120.5(17) . . ?
O2 C9 C8 122.8(2) . . ?
O2 C9 C4 117.4(2) . . ?
C8 C9 C4 119.8(2) . . ?
S2 C10 H10C 109.4(19) . . ?
S2 C10 H10B 107(2) . . ?
H10C C10 H10B 114(3) . . ?
S2 C10 H10A 105(2) . . ?
H10C C10 H10A 111(3) . . ?
H10B C10 H10A 110(3) . . ?
O2 C11 H11C 107.4(16) . . ?
O2 C11 H11B 110.1(16) . . ?
H11C C11 H11B 110(2) . . ?
O2 C11 H11A 108.8(18) . . ?
H11C C11 H11A 108(2) . . ?
H11B C11 H11A 112(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_FO5815
_database_code_depnum_ccdc_archive 'CCDC 1446183'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 O2 S2'
_chemical_formula_sum            'C10 H10 O2 S2'
_chemical_formula_weight         226.30

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'
O O 0.0106 0.0060 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   3.9126(1)
_cell_length_b                   11.6243(5)
_cell_length_c                   22.2479(9)
_cell_angle_alpha                98.186(2)
_cell_angle_beta                 90.339(2)
_cell_angle_gamma                94.310(2)
_cell_volume                     998.58(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6425
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      26.73

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6425
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.73
_reflns_number_total             4098
_reflns_number_gt                3245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+5.4362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4098
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_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
S1A S 1.2393(3) 0.72027(10) 0.87811(5) 0.0180(3) Uani 1 1 d . . .
S2A S 1.4691(3) 0.48194(10) 0.83826(5) 0.0187(3) Uani 1 1 d . . .
O1A O 1.0555(10) 0.8013(3) 0.76540(15) 0.0226(8) Uani 1 1 d . . .
H1OA H 1.081(16) 0.802(6) 0.808(3) 0.044(19) Uiso 1 1 d . . .
O2A O 0.8427(9) 0.9002(3) 0.56549(17) 0.0214(8) Uani 1 1 d . . .
H2OA H 0.830(15) 0.882(5) 0.531(3) 0.028(17) Uiso 1 1 d . . .
C1A C 1.3187(11) 0.6129(4) 0.8235(2) 0.0147(9) Uani 1 1 d . . .
C2A C 1.2698(12) 0.6148(4) 0.7596(2) 0.0177(10) Uani 1 1 d . . .
H2AA H 1.3231 0.5474 0.7330 0.021 Uiso 1 1 calc R . .
C3A C 1.1542(11) 0.7040(4) 0.7337(2) 0.0148(9) Uani 1 1 d . . .
C4A C 1.1240(12) 0.7051(4) 0.6675(2) 0.0163(10) Uani 1 1 d . . .
C5A C 1.2237(12) 0.6120(4) 0.6256(2) 0.0178(10) Uani 1 1 d . . .
H5AA H 1.3128 0.5467 0.6396 0.021 Uiso 1 1 calc R . .
C6A C 1.1928(12) 0.6152(4) 0.5639(2) 0.0198(10) Uani 1 1 d . . .
H6AA H 1.2607 0.5518 0.5359 0.024 Uiso 1 1 calc R . .
C7A C 1.0636(12) 0.7099(4) 0.5424(2) 0.0196(10) Uani 1 1 d . . .
H7AA H 1.0410 0.7114 0.5000 0.024 Uiso 1 1 calc R . .
C8A C 0.9671(12) 0.8034(4) 0.5843(2) 0.0159(9) Uani 1 1 d . . .
C9A C 0.9930(12) 0.8004(4) 0.6458(2) 0.0176(10) Uani 1 1 d . . .
H9AA H 0.9215 0.8634 0.6737 0.021 Uiso 1 1 calc R . .
C10A C 1.5447(14) 0.5061(5) 0.9188(2) 0.0191(10) Uani 1 1 d . . .
H10B H 1.640(17) 0.438(6) 0.926(3) 0.05(2) Uiso 1 1 d . . .
H10A H 1.338(17) 0.519(5) 0.941(3) 0.042(18) Uiso 1 1 d . . .
H10C H 1.712(15) 0.578(5) 0.927(3) 0.032(16) Uiso 1 1 d . . .
S1B S 0.2247(3) 1.00663(10) 0.12084(5) 0.0187(3) Uani 1 1 d . . .
S2B S -0.0954(3) 0.76867(10) 0.07363(5) 0.0188(3) Uani 1 1 d . . .
O1B O 0.4265(10) 0.9876(3) 0.24598(16) 0.0242(8) Uani 1 1 d . . .
H1OB H 0.37(2) 1.013(7) 0.211(4) 0.07(2) Uiso 1 1 d . . .
O2B O 0.7777(9) 0.8917(3) 0.44240(15) 0.0240(8) Uani 1 1 d . . .
H2OB H 0.8788 0.9525 0.4326 0.029 Uiso 1 1 calc R . .
C1B C 0.1077(11) 0.8698(4) 0.1307(2) 0.0156(9) Uani 1 1 d . . .
C2B C 0.1592(12) 0.8194(4) 0.1849(2) 0.0160(9) Uani 1 1 d . . .
H2B H 0.067(12) 0.737(4) 0.183(2) 0.015(13) Uiso 1 1 d . . .
C3B C 0.3087(12) 0.8757(4) 0.2374(2) 0.0162(9) Uani 1 1 d . . .
C4B C 0.3639(12) 0.8180(4) 0.2917(2) 0.0153(9) Uani 1 1 d . . .
C5B C 0.2406(11) 0.7032(4) 0.2943(2) 0.0155(9) Uani 1 1 d . . .
H5BA H 0.1157 0.6595 0.2608 0.019 Uiso 1 1 calc R . .
C6B C 0.3005(12) 0.6533(4) 0.3456(2) 0.0173(10) Uani 1 1 d . . .
H6B H 0.211(12) 0.572(4) 0.346(2) 0.011(12) Uiso 1 1 d . . .
C7B C 0.4818(13) 0.7156(4) 0.3953(2) 0.0199(10) Uani 1 1 d . . .
H7B H 0.525(14) 0.680(5) 0.429(3) 0.028(15) Uiso 1 1 d . . .
C8B C 0.6008(12) 0.8304(4) 0.3926(2) 0.0160(9) Uani 1 1 d . . .
C9B C 0.5434(12) 0.8825(4) 0.3417(2) 0.0151(9) Uani 1 1 d . . .
H9B H 0.625(14) 0.962(5) 0.339(2) 0.024(14) Uiso 1 1 d . . .
C10B C -0.1573(14) 0.8514(5) 0.0131(2) 0.0216(11) Uani 1 1 d . . .
H10F H -0.298(15) 0.798(5) -0.016(3) 0.030(16) Uiso 1 1 d . . .
H10E H -0.283(14) 0.913(5) 0.029(3) 0.027(15) Uiso 1 1 d . . .
H10D H 0.065(14) 0.874(5) -0.003(2) 0.023(14) Uiso 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
S1A C1A 1.662(5) . ?
S2A C1A 1.746(5) . ?
S2A C10A 1.793(5) . ?
O1A C3A 1.330(6) . ?
O1A H1OA 0.96(7) . ?
O2A C8A 1.376(6) . ?
O2A H2OA 0.76(6) . ?
C1A C2A 1.435(6) . ?
C2A C3A 1.361(6) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.477(6) . ?
C4A C9A 1.399(6) . ?
C4A C5A 1.405(6) . ?
C5A C6A 1.382(7) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.389(7) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.405(7) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.376(6) . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.93(7) . ?
C10A H10A 0.96(7) . ?
C10A H10C 1.02(6) . ?
S1B C1B 1.668(5) . ?
S2B C1B 1.746(5) . ?
S2B C10B 1.789(5) . ?
O1B C3B 1.334(6) . ?
O1B H1OB 0.90(8) . ?
O2B C8B 1.380(6) . ?
O2B H2OB 0.8400 . ?
C1B C2B 1.432(6) . ?
C2B C3B 1.360(6) . ?
C2B H2B 1.00(5) . ?
C3B C4B 1.487(6) . ?
C4B C5B 1.394(6) . ?
C4B C9B 1.402(7) . ?
C5B C6B 1.379(6) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.390(7) . ?
C6B H6B 0.98(5) . ?
C7B C8B 1.390(7) . ?
C7B H7B 0.93(6) . ?
C8B C9B 1.384(6) . ?
C9B H9B 0.96(6) . ?
C10B H10F 0.97(6) . ?
C10B H10E 0.93(6) . ?
C10B H10D 0.98(6) . ?

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
C1A S2A C10A 103.4(2) . . ?
C3A O1A H1OA 112(4) . . ?
C8A O2A H2OA 102(5) . . ?
C2A C1A S1A 125.2(4) . . ?
C2A C1A S2A 112.0(3) . . ?
S1A C1A S2A 122.8(3) . . ?
C3A C2A C1A 126.1(4) . . ?
C3A C2A H2AA 116.9 . . ?
C1A C2A H2AA 116.9 . . ?
O1A C3A C2A 123.4(4) . . ?
O1A C3A C4A 112.0(4) . . ?
C2A C3A C4A 124.5(4) . . ?
C9A C4A C5A 118.9(4) . . ?
C9A C4A C3A 119.7(4) . . ?
C5A C4A C3A 121.4(4) . . ?
C6A C5A C4A 120.3(4) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C7A 120.8(4) . . ?
C5A C6A H6AA 119.6 . . ?
C7A C6A H6AA 119.6 . . ?
C6A C7A C8A 118.9(4) . . ?
C6A C7A H7AA 120.6 . . ?
C8A C7A H7AA 120.6 . . ?
O2A C8A C9A 118.0(4) . . ?
O2A C8A C7A 121.3(4) . . ?
C9A C8A C7A 120.7(4) . . ?
C8A C9A C4A 120.4(4) . . ?
C8A C9A H9AA 119.8 . . ?
C4A C9A H9AA 119.8 . . ?
S2A C10A H10B 102(4) . . ?
S2A C10A H10A 112(4) . . ?
H10B C10A H10A 113(6) . . ?
S2A C10A H10C 105(3) . . ?
H10B C10A H10C 113(5) . . ?
H10A C10A H10C 110(5) . . ?
C1B S2B C10B 103.9(2) . . ?
C3B O1B H1OB 104(5) . . ?
C8B O2B H2OB 109.5 . . ?
C2B C1B S1B 126.0(4) . . ?
C2B C1B S2B 111.5(4) . . ?
S1B C1B S2B 122.5(3) . . ?
C3B C2B C1B 125.7(4) . . ?
C3B C2B H2B 119(3) . . ?
C1B C2B H2B 116(3) . . ?
O1B C3B C2B 124.5(4) . . ?
O1B C3B C4B 112.2(4) . . ?
C2B C3B C4B 123.4(4) . . ?
C5B C4B C9B 119.8(4) . . ?
C5B C4B C3B 121.9(4) . . ?
C9B C4B C3B 118.3(4) . . ?
C6B C5B C4B 119.8(4) . . ?
C6B C5B H5BA 120.1 . . ?
C4B C5B H5BA 120.1 . . ?
C5B C6B C7B 121.2(4) . . ?
C5B C6B H6B 118(3) . . ?
C7B C6B H6B 121(3) . . ?
C8B C7B C6B 118.7(4) . . ?
C8B C7B H7B 121(4) . . ?
C6B C7B H7B 120(4) . . ?
O2B C8B C9B 120.6(4) . . ?
O2B C8B C7B 118.2(4) . . ?
C9B C8B C7B 121.2(4) . . ?
C8B C9B C4B 119.3(4) . . ?
C8B C9B H9B 123(3) . . ?
C4B C9B H9B 118(3) . . ?
S2B C10B H10F 104(3) . . ?
S2B C10B H10E 107(3) . . ?
H10F C10B H10E 109(5) . . ?
S2B C10B H10D 109(3) . . ?
H10F C10B H10D 113(5) . . ?
H10E C10B H10D 115(5) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_FO5658
_database_code_depnum_ccdc_archive 'CCDC 1446184'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H17 Cl O3 Pt S3'
_chemical_formula_sum            'C13 H17 Cl O3 Pt S3'
_chemical_formula_weight         547.99

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'
O O 0.0106 0.0060 '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'
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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.9758(2)
_cell_length_b                   19.2769(4)
_cell_length_c                   8.0124(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.398(1)
_cell_angle_gamma                90
_cell_volume                     1684.70(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    13229
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    8.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13229
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         27.40
_reflns_number_total             3830
_reflns_number_gt                3691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0105P)²+2.4940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3830
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0371
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.142443(8) 0.219514(5) 0.558565(11) 0.01473(4) Uani 1 1 d . . .
Cl1 Cl -0.05036(5) 0.27116(3) 0.49107(8) 0.01904(12) Uani 1 1 d . . .
S1 S 0.32921(6) 0.17130(3) 0.61599(10) 0.02398(14) Uani 1 1 d . . .
S2 S 0.58324(6) 0.20074(4) 0.63782(11) 0.03020(16) Uani 1 1 d . . .
S3 S 0.06175(5) 0.11540(3) 0.53003(8) 0.01604(12) Uani 1 1 d . . .
O1 O 0.20194(15) 0.31817(9) 0.5861(2) 0.0186(4) Uani 1 1 d . . .
O2 O 0.50799(17) 0.43132(10) 0.7543(3) 0.0255(4) Uani 1 1 d . . .
O3 O 0.14144(17) 0.05539(10) 0.5753(3) 0.0282(4) Uani 1 1 d . . .
C1 C 0.4352(2) 0.23634(14) 0.6161(3) 0.0202(5) Uani 1 1 d . . .
C2 C 0.4202(2) 0.30712(14) 0.6049(3) 0.0205(5) Uani 1 1 d . . .
H2 H 0.490(3) 0.3342(16) 0.610(4) 0.026(8) Uiso 1 1 d . . .
C3 C 0.3094(2) 0.34406(12) 0.5992(3) 0.0160(5) Uani 1 1 d . . .
C4 C 0.3098(2) 0.42152(12) 0.6020(3) 0.0161(5) Uani 1 1 d . . .
C5 C 0.2036(2) 0.45454(13) 0.5276(3) 0.0181(5) Uani 1 1 d . . .
H5 H 0.140(3) 0.4279(15) 0.477(4) 0.017(7) Uiso 1 1 d . . .
C6 C 0.1915(3) 0.52587(14) 0.5269(3) 0.0215(5) Uani 1 1 d . . .
H6 H 0.123(3) 0.5458(16) 0.475(4) 0.022(8) Uiso 1 1 d . . .
C7 C 0.2876(3) 0.56604(14) 0.5995(3) 0.0234(5) Uani 1 1 d . . .
H7 H 0.281(3) 0.6136(17) 0.600(4) 0.025(8) Uiso 1 1 d . . .
C8 C 0.3949(2) 0.53556(14) 0.6725(3) 0.0218(5) Uani 1 1 d . . .
H8 H 0.458(3) 0.5642(17) 0.723(4) 0.026(8) Uiso 1 1 d . . .
C9 C 0.4068(2) 0.46354(13) 0.6760(3) 0.0190(5) Uani 1 1 d . . .
C10 C 0.6095(3) 0.47394(17) 0.8235(4) 0.0285(6) Uani 1 1 d . . .
H10C H 0.668(3) 0.4417(19) 0.866(4) 0.034(9) Uiso 1 1 d . . .
H10B H 0.583(3) 0.5029(17) 0.909(4) 0.027(8) Uiso 1 1 d . . .
H10A H 0.638(3) 0.5006(18) 0.730(4) 0.032(9) Uiso 1 1 d . . .
C11 C 0.6820(3) 0.27290(16) 0.6983(4) 0.0282(6) Uani 1 1 d . . .
H11C H 0.652(3) 0.2975(16) 0.789(4) 0.022(8) Uiso 1 1 d . . .
H11B H 0.684(3) 0.3051(19) 0.604(4) 0.032(9) Uiso 1 1 d . . .
H11A H 0.760(3) 0.2513(19) 0.731(4) 0.036(9) Uiso 1 1 d . . .
C12 C -0.0073(3) 0.10399(15) 0.3217(3) 0.0233(5) Uani 1 1 d . . .
H12A H -0.055(3) 0.1414(18) 0.297(4) 0.026(8) Uiso 1 1 d . . .
H12C H 0.057(3) 0.1031(18) 0.253(4) 0.035(9) Uiso 1 1 d . . .
H12B H -0.052(3) 0.0595(18) 0.320(4) 0.031(9) Uiso 1 1 d . . .
C13 C -0.0682(3) 0.10857(15) 0.6426(4) 0.0252(6) Uani 1 1 d . . .
H13B H -0.124(3) 0.1430(19) 0.590(4) 0.039(10) Uiso 1 1 d . . .
H13A H -0.101(3) 0.0621(19) 0.623(4) 0.035(9) Uiso 1 1 d . . .
H13C H -0.039(3) 0.1184(18) 0.752(5) 0.033(9) Uiso 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
Pt1 O1 2.0149(17) . ?
Pt1 S3 2.1954(6) . ?
Pt1 S1 2.2511(6) . ?
Pt1 Cl1 2.3467(6) . ?
S1 C1 1.710(3) . ?
S2 C1 1.755(3) . ?
S2 C11 1.796(3) . ?
S3 O3 1.4710(19) . ?
S3 C12 1.768(3) . ?
S3 C13 1.775(3) . ?
O1 C3 1.274(3) . ?
O2 C9 1.363(3) . ?
O2 C10 1.444(3) . ?
C1 C2 1.376(4) . ?
C2 C3 1.405(3) . ?
C2 H2 0.93(3) . ?
C3 C4 1.493(3) . ?
C4 C5 1.402(3) . ?
C4 C9 1.415(3) . ?
C5 C6 1.382(4) . ?
C5 H5 0.92(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.91(3) . ?
C7 C8 1.385(4) . ?
C7 H7 0.92(3) . ?
C8 C9 1.394(4) . ?
C8 H8 0.94(3) . ?
C10 H10C 0.93(4) . ?
C10 H10B 0.95(3) . ?
C10 H10A 0.99(3) . ?
C11 H11C 0.96(3) . ?
C11 H11B 0.98(4) . ?
C11 H11A 0.97(4) . ?
C12 H12A 0.90(3) . ?
C12 H12C 0.94(3) . ?
C12 H12B 0.99(3) . ?
C13 H13B 0.97(4) . ?
C13 H13A 0.97(4) . ?
C13 H13C 0.92(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 S3 175.10(5) . . ?
O1 Pt1 S1 95.20(5) . . ?
S3 Pt1 S1 89.51(2) . . ?
O1 Pt1 Cl1 84.13(5) . . ?
S3 Pt1 Cl1 91.20(2) . . ?
S1 Pt1 Cl1 178.24(2) . . ?
C1 S1 Pt1 107.52(9) . . ?
C1 S2 C11 104.36(13) . . ?
O3 S3 C12 108.38(13) . . ?
O3 S3 C13 107.81(13) . . ?
C12 S3 C13 100.73(14) . . ?
O3 S3 Pt1 118.12(8) . . ?
C12 S3 Pt1 109.73(10) . . ?
C13 S3 Pt1 110.64(10) . . ?
C3 O1 Pt1 131.64(16) . . ?
C9 O2 C10 118.1(2) . . ?
C2 C1 S1 130.6(2) . . ?
C2 C1 S2 119.80(19) . . ?
S1 C1 S2 109.60(14) . . ?
C1 C2 C3 127.0(2) . . ?
C1 C2 H2 117.6(19) . . ?
C3 C2 H2 115.3(19) . . ?
O1 C3 C2 126.4(2) . . ?
O1 C3 C4 113.2(2) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C9 118.0(2) . . ?
C5 C4 C3 116.5(2) . . ?
C9 C4 C3 125.4(2) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.2(18) . . ?
C4 C5 H5 118.9(18) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120(2) . . ?
C7 C6 H6 121(2) . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 120(2) . . ?
C8 C7 H7 119(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119(2) . . ?
C9 C8 H8 121(2) . . ?
O2 C9 C8 122.2(2) . . ?
O2 C9 C4 118.0(2) . . ?
C8 C9 C4 119.8(2) . . ?
O2 C10 H10C 103(2) . . ?
O2 C10 H10B 109.2(19) . . ?
H10C C10 H10B 112(3) . . ?
O2 C10 H10A 108(2) . . ?
H10C C10 H10A 111(3) . . ?
H10B C10 H10A 113(3) . . ?
S2 C11 H11C 110.0(19) . . ?
S2 C11 H11B 110(2) . . ?
H11C C11 H11B 108(3) . . ?
S2 C11 H11A 103(2) . . ?
H11C C11 H11A 112(3) . . ?
H11B C11 H11A 113(3) . . ?
S3 C12 H12A 106(2) . . ?
S3 C12 H12C 107(2) . . ?
H12A C12 H12C 110(3) . . ?
S3 C12 H12B 106.1(19) . . ?
H12A C12 H12B 115(3) . . ?
H12C C12 H12B 112(3) . . ?
S3 C13 H13B 103(2) . . ?
S3 C13 H13A 107(2) . . ?
H13B C13 H13A 111(3) . . ?
S3 C13 H13C 104(2) . . ?
H13B C13 H13C 114(3) . . ?
H13A C13 H13C 115(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_FO5801
_database_code_depnum_ccdc_archive 'CCDC 1446185'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H17 Cl O3 Pt S3'
_chemical_formula_sum            'C13 H17 Cl O3 Pt S3'
_chemical_formula_weight         547.99

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 c 1'
_symmetry_space_group_name_Hall  'P 3 -2"c'

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

_cell_length_a                   34.3480(5)
_cell_length_b                   34.3480(5)
_cell_length_c                   7.2750(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7433.04(18)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    64398
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            yelloq
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4716
_exptl_absorpt_coefficient_mu    9.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64398
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.51
_reflns_number_total             11219
_reflns_number_gt                8758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+71.0743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.131(9)
_refine_ls_number_reflns         11219
_refine_ls_number_parameters     568
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.519436(18) 0.559097(18) 0.5010(3) 0.0378(2) Uani 1 1 d . . .
Cl1A Cl 0.58744(11) 0.62721(11) 0.5070(6) 0.0397(6) Uani 1 1 d . . .
S1A S 0.45452(12) 0.49298(11) 0.5033(7) 0.0393(7) Uani 1 1 d . . .
S2A S 0.35634(14) 0.45644(14) 0.4999(7) 0.0522(10) Uani 1 1 d . . .
S3A S 0.55639(11) 0.52217(11) 0.5081(5) 0.0328(6) Uani 1 1 d . . .
O1A O 0.4909(4) 0.5970(4) 0.4853(16) 0.051(3) Uani 1 1 d . . .
O2A O 0.5053(4) 0.7426(4) 0.558(2) 0.085(4) Uani 1 1 d . . .
O3A O 0.5286(3) 0.4729(3) 0.5094(14) 0.043(2) Uani 1 1 d . . .
C1A C 0.4111(4) 0.5028(5) 0.492(2) 0.048(4) Uani 1 1 d . . .
C2A C 0.4123(5) 0.5431(5) 0.474(3) 0.065(5) Uani 1 1 d . . .
H2AA H 0.3845 0.5415 0.4672 0.078 Uiso 1 1 calc R . .
C3A C 0.4496(5) 0.5859(5) 0.4647(19) 0.043(3) Uani 1 1 d . . .
C4A C 0.4424(5) 0.6256(5) 0.4452(17) 0.044(3) Uani 1 1 d . . .
C5A C 0.4041(5) 0.6228(5) 0.3621(19) 0.050(3) Uani 1 1 d . . .
H5AA H 0.3822 0.5960 0.3101 0.060 Uiso 1 1 calc R . .
C6A C 0.3994(7) 0.6608(5) 0.359(2) 0.058(4) Uani 1 1 d . . .
H6AA H 0.3742 0.6594 0.3042 0.070 Uiso 1 1 calc R . .
C7A C 0.4325(7) 0.7012(6) 0.438(2) 0.065(5) Uani 1 1 d . . .
H7AA H 0.4289 0.7263 0.4367 0.077 Uiso 1 1 calc R . .
C8A C 0.4704(4) 0.7043(4) 0.516(2) 0.036(3) Uani 1 1 d . . .
C9A C 0.4746(4) 0.6663(4) 0.5160(17) 0.030(2) Uani 1 1 d . . .
H9AA H 0.5005 0.6684 0.5661 0.036 Uiso 1 1 calc R . .
C10A C 0.5066(5) 0.7848(4) 0.535(2) 0.043(3) Uani 1 1 d . . .
H10A H 0.5358 0.8089 0.5680 0.064 Uiso 1 1 calc R . .
H10B H 0.4844 0.7855 0.6129 0.064 Uiso 1 1 calc R . .
H10C H 0.5004 0.7880 0.4093 0.064 Uiso 1 1 calc R . .
C11A C 0.3617(5) 0.4067(4) 0.5111(19) 0.038(3) Uani 1 1 d . . .
H11A H 0.3324 0.3804 0.5146 0.057 Uiso 1 1 calc R . .
H11B H 0.3781 0.4078 0.6200 0.057 Uiso 1 1 calc R . .
H11C H 0.3777 0.4055 0.4047 0.057 Uiso 1 1 calc R . .
C12A C 0.5944(4) 0.5385(4) 0.3239(18) 0.039(3) Uani 1 1 d . . .
H12A H 0.6110 0.5229 0.3314 0.058 Uiso 1 1 calc R . .
H12B H 0.6149 0.5703 0.3298 0.058 Uiso 1 1 calc R . .
H12C H 0.5782 0.5312 0.2100 0.058 Uiso 1 1 calc R . .
C13A C 0.5936(4) 0.5383(5) 0.6985(15) 0.035(3) Uani 1 1 d . . .
H13A H 0.6087 0.5212 0.6985 0.052 Uiso 1 1 calc R . .
H13B H 0.5768 0.5328 0.8105 0.052 Uiso 1 1 calc R . .
H13C H 0.6154 0.5698 0.6896 0.052 Uiso 1 1 calc R . .
Pt1B Pt 0.774238(18) 0.627042(18) 0.4951(2) 0.0364(3) Uani 1 1 d . . .
Cl1B Cl 0.70599(11) 0.62641(13) 0.4990(5) 0.0395(7) Uani 1 1 d . . .
S1B S 0.84055(12) 0.62841(13) 0.4967(6) 0.0386(7) Uani 1 1 d . . .
S2B S 0.87700(13) 0.56667(13) 0.4920(6) 0.0471(9) Uani 1 1 d . . .
S3B S 0.81110(11) 0.70067(11) 0.5023(5) 0.0336(7) Uani 1 1 d . . .
O1B O 0.7360(3) 0.5596(4) 0.4818(17) 0.051(3) Uani 1 1 d . . .
O2B O 0.5903(4) 0.4293(4) 0.558(2) 0.085(4) Uani 1 1 d . . .
O3B O 0.8602(3) 0.7220(3) 0.5071(14) 0.039(2) Uani 1 1 d . . .
C1B C 0.8310(5) 0.5758(5) 0.485(2) 0.044(3) Uani 1 1 d . . .
C2B C 0.7909(6) 0.5341(6) 0.465(3) 0.066(5) Uani 1 1 d . . .
H2BA H 0.7936 0.5086 0.4521 0.080 Uiso 1 1 calc R . .
C3B C 0.7463(6) 0.5280(5) 0.462(2) 0.057(4) Uani 1 1 d . . .
C4B C 0.7077(6) 0.4832(6) 0.454(2) 0.058(4) Uani 1 1 d . . .
C5B C 0.7111(6) 0.4477(5) 0.358(2) 0.060(4) Uani 1 1 d . . .
H5BA H 0.7379 0.4531 0.3050 0.072 Uiso 1 1 calc R . .
C6B C 0.6732(6) 0.4058(7) 0.350(3) 0.069(5) Uani 1 1 d . . .
H6BA H 0.6744 0.3824 0.2910 0.083 Uiso 1 1 calc R . .
C7B C 0.6317(5) 0.3979(7) 0.433(3) 0.063(3) Uani 1 1 d . . .
H7BA H 0.6069 0.3691 0.4356 0.076 Uiso 1 1 calc R . .
C8B C 0.6290(4) 0.4323(5) 0.505(2) 0.042(3) Uani 1 1 d . . .
C9B C 0.6669(5) 0.4753(4) 0.5063(18) 0.037(3) Uani 1 1 d . . .
H9BA H 0.6638 0.4993 0.5453 0.045 Uiso 1 1 calc R . .
C10B C 0.5493(5) 0.3892(5) 0.519(3) 0.072(6) Uani 1 1 d . . .
H10D H 0.5245 0.3932 0.5529 0.109 Uiso 1 1 calc R . .
H10E H 0.5480 0.3648 0.5886 0.109 Uiso 1 1 calc R . .
H10F H 0.5477 0.3826 0.3904 0.109 Uiso 1 1 calc R . .
C11B C 0.9244(5) 0.6204(5) 0.498(2) 0.041(3) Uani 1 1 d . . .
H11D H 0.9510 0.6180 0.5058 0.061 Uiso 1 1 calc R . .
H11E H 0.9227 0.6363 0.6040 0.061 Uiso 1 1 calc R . .
H11F H 0.9254 0.6365 0.3888 0.061 Uiso 1 1 calc R . .
C12B C 0.7949(5) 0.7224(4) 0.3143(18) 0.040(3) Uani 1 1 d . . .
H12D H 0.8115 0.7546 0.3178 0.060 Uiso 1 1 calc R . .
H12E H 0.7633 0.7121 0.3223 0.060 Uiso 1 1 calc R . .
H12F H 0.8010 0.7121 0.2012 0.060 Uiso 1 1 calc R . .
C13B C 0.7946(4) 0.7224(4) 0.6884(18) 0.040(3) Uani 1 1 d . . .
H13D H 0.8143 0.7544 0.6956 0.059 Uiso 1 1 calc R . .
H13E H 0.7963 0.7087 0.8008 0.059 Uiso 1 1 calc R . .
H13F H 0.7643 0.7160 0.6695 0.059 Uiso 1 1 calc R . .
Pt1C Pt 0.706323(15) 0.813870(15) 0.5273(2) 0.02259(14) Uani 1 1 d . . .
Cl1C Cl 0.70681(10) 0.74607(10) 0.5236(4) 0.0315(6) Uani 1 1 d . . .
S1C S 0.70523(10) 0.87919(11) 0.5263(4) 0.0259(6) Uani 1 1 d . . .
S2C S 0.76683(11) 0.97709(10) 0.5307(4) 0.0301(6) Uani 1 1 d . . .
S3C S 0.63284(10) 0.77715(10) 0.5207(4) 0.0274(6) Uani 1 1 d . . .
O1C O 0.7734(3) 0.8424(3) 0.5394(11) 0.0286(18) Uani 1 1 d . . .
O2C O 0.9035(3) 0.8276(4) 0.4381(12) 0.046(2) Uani 1 1 d . . .
C1C C 0.7576(4) 0.9223(4) 0.5339(12) 0.019(2) Uani 1 1 d . . .
O3C O 0.6108(3) 0.8043(3) 0.5159(12) 0.035(2) Uani 1 1 d . . .
C2C C 0.7979(4) 0.9212(4) 0.5486(15) 0.027(2) Uani 1 1 d . . .
H2CA H 0.8241 0.9489 0.5582 0.033 Uiso 1 1 calc R . .
C3C C 0.8033(4) 0.8847(4) 0.5505(14) 0.027(2) Uani 1 1 d . . .
C4C C 0.8501(4) 0.8916(4) 0.5603(17) 0.032(3) Uani 1 1 d . . .
C5C C 0.8857(5) 0.9299(5) 0.6493(18) 0.045(3) Uani 1 1 d . . .
H5CA H 0.8809 0.9518 0.7027 0.054 Uiso 1 1 calc R . .
C6C C 0.9282(5) 0.9335(5) 0.653(2) 0.047(3) Uani 1 1 d . . .
H6CA H 0.9519 0.9583 0.7104 0.056 Uiso 1 1 calc R . .
C7C C 0.9357(5) 0.9009(6) 0.574(3) 0.063(3) Uani 1 1 d . . .
H7CA H 0.9648 0.9057 0.5641 0.076 Uiso 1 1 calc R . .
C8C C 0.9002(5) 0.8622(4) 0.5130(18) 0.038(3) Uani 1 1 d . . .
C9C C 0.8569(5) 0.8573(5) 0.501(2) 0.042(3) Uani 1 1 d . . .
H9CA H 0.8331 0.8311 0.4527 0.050 Uiso 1 1 calc R . .
C10C C 0.9430(6) 0.8262(7) 0.4656(19) 0.052(4) Uani 1 1 d . . .
H10G H 0.9400 0.7994 0.4109 0.078 Uiso 1 1 calc R . .
H10H H 0.9485 0.8262 0.5950 0.078 Uiso 1 1 calc R . .
H10I H 0.9678 0.8520 0.4097 0.078 Uiso 1 1 calc R . .
C11C C 0.7125(4) 0.9708(5) 0.5204(16) 0.034(3) Uani 1 1 d . . .
H11G H 0.7151 0.9998 0.5095 0.051 Uiso 1 1 calc R . .
H11H H 0.6962 0.9563 0.6303 0.051 Uiso 1 1 calc R . .
H11I H 0.6967 0.9528 0.4156 0.051 Uiso 1 1 calc R . .
C12C C 0.6104(4) 0.7386(4) 0.7079(15) 0.035(3) Uani 1 1 d . . .
H12G H 0.5783 0.7253 0.7104 0.052 Uiso 1 1 calc R . .
H12H H 0.6229 0.7543 0.8212 0.052 Uiso 1 1 calc R . .
H12I H 0.6180 0.7154 0.6929 0.052 Uiso 1 1 calc R . .
C13C C 0.6106(5) 0.7380(4) 0.3336(18) 0.041(3) Uani 1 1 d . . .
H13G H 0.5784 0.7208 0.3435 0.062 Uiso 1 1 calc R . .
H13H H 0.6226 0.7182 0.3380 0.062 Uiso 1 1 calc R . .
H13I H 0.6187 0.7542 0.2193 0.062 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
Pt1A O1A 1.985(10) . ?
Pt1A S3A 2.198(3) . ?
Pt1A S1A 2.251(3) . ?
Pt1A Cl1A 2.338(3) . ?
S1A C1A 1.690(14) . ?
S2A C1A 1.755(15) . ?
S2A C11A 1.810(13) . ?
S3A O3A 1.469(10) . ?
S3A C12A 1.756(13) . ?
S3A C13A 1.775(11) . ?
O1A C3A 1.282(18) . ?
O2A C8A 1.298(17) . ?
O2A C10A 1.437(17) . ?
C1A C2A 1.37(2) . ?
C2A C3A 1.39(2) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.51(2) . ?
C4A C9A 1.379(19) . ?
C4A C5A 1.41(2) . ?
C5A C6A 1.39(2) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.40(2) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.38(2) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.383(17) . ?
C9A H9AA 0.9300 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
Pt1B O1B 2.014(11) . ?
Pt1B S3B 2.191(3) . ?
Pt1B S1B 2.255(3) . ?
Pt1B Cl1B 2.334(3) . ?
S1B C1B 1.670(16) . ?
S2B C11B 1.748(15) . ?
S2B C1B 1.760(14) . ?
S3B O3B 1.464(9) . ?
S3B C13B 1.771(13) . ?
S3B C12B 1.775(13) . ?
O1B C3B 1.31(2) . ?
O2B C8B 1.335(19) . ?
O2B C10B 1.421(17) . ?
C1B C2B 1.41(2) . ?
C2B C3B 1.44(2) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.45(2) . ?
C4B C9B 1.34(2) . ?
C4B C5B 1.46(2) . ?
C5B C6B 1.38(2) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.44(2) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.34(2) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.397(18) . ?
C9B H9BA 0.9300 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
Pt1C O1C 2.006(8) . ?
Pt1C S3C 2.186(3) . ?
Pt1C S1C 2.263(3) . ?
Pt1C Cl1C 2.337(3) . ?
S1C C1C 1.664(11) . ?
S2C C1C 1.744(11) . ?
S2C C11C 1.769(12) . ?
S3C O3C 1.466(10) . ?
S3C C12C 1.784(12) . ?
S3C C13C 1.793(13) . ?
O1C C3C 1.295(15) . ?
O2C C8C 1.364(16) . ?
O2C C10C 1.396(17) . ?
C1C C2C 1.408(15) . ?
C2C C3C 1.357(17) . ?
C2C H2CA 0.9300 . ?
C3C C4C 1.505(15) . ?
C4C C9C 1.380(18) . ?
C4C C5C 1.427(19) . ?
C5C C6C 1.40(2) . ?
C5C H5CA 0.9300 . ?
C6C C7C 1.39(2) . ?
C6C H6CA 0.9300 . ?
C7C C8C 1.36(2) . ?
C7C H7CA 0.9300 . ?
C8C C9C 1.41(2) . ?
C9C H9CA 0.9300 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C H12G 0.9600 . ?
C12C H12H 0.9600 . ?
C12C H12I 0.9600 . ?
C13C H13G 0.9600 . ?
C13C H13H 0.9600 . ?
C13C H13I 0.9600 . ?

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
O1A Pt1A S3A 174.9(3) . . ?
O1A Pt1A S1A 95.6(3) . . ?
S3A Pt1A S1A 89.10(13) . . ?
O1A Pt1A Cl1A 85.3(3) . . ?
S3A Pt1A Cl1A 90.05(12) . . ?
S1A Pt1A Cl1A 178.30(15) . . ?
C1A S1A Pt1A 109.1(5) . . ?
C1A S2A C11A 106.9(7) . . ?
O3A S3A C12A 108.9(6) . . ?
O3A S3A C13A 107.9(6) . . ?
C12A S3A C13A 101.0(6) . . ?
O3A S3A Pt1A 115.7(4) . . ?
C12A S3A Pt1A 110.5(5) . . ?
C13A S3A Pt1A 111.8(4) . . ?
C3A O1A Pt1A 130.5(10) . . ?
C8A O2A C10A 122.8(13) . . ?
C2A C1A S1A 128.5(12) . . ?
C2A C1A S2A 113.5(11) . . ?
S1A C1A S2A 118.0(9) . . ?
C1A C2A C3A 128.5(15) . . ?
C1A C2A H2AA 115.7 . . ?
C3A C2A H2AA 115.7 . . ?
O1A C3A C2A 127.3(14) . . ?
O1A C3A C4A 113.6(13) . . ?
C2A C3A C4A 118.8(13) . . ?
C9A C4A C5A 118.5(14) . . ?
C9A C4A C3A 118.1(13) . . ?
C5A C4A C3A 123.3(14) . . ?
C6A C5A C4A 119.2(16) . . ?
C6A C5A H5AA 120.4 . . ?
C4A C5A H5AA 120.4 . . ?
C5A C6A C7A 120.2(17) . . ?
C5A C6A H6AA 119.9 . . ?
C7A C6A H6AA 119.9 . . ?
C8A C7A C6A 120.9(15) . . ?
C8A C7A H7AA 119.6 . . ?
C6A C7A H7AA 119.6 . . ?
O2A C8A C7A 122.2(13) . . ?
O2A C8A C9A 118.4(12) . . ?
C7A C8A C9A 118.0(13) . . ?
C4A C9A C8A 123.2(12) . . ?
C4A C9A H9AA 118.4 . . ?
C8A C9A H9AA 118.4 . . ?
O2A C10A H10A 109.5 . . ?
O2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
S2A C11A H11A 109.5 . . ?
S2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
S2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
S3A C12A H12A 109.5 . . ?
S3A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
S3A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
S3A C13A H13A 109.5 . . ?
S3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
S3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O1B Pt1B S3B 175.4(3) . . ?
O1B Pt1B S1B 95.5(3) . . ?
S3B Pt1B S1B 88.91(13) . . ?
O1B Pt1B Cl1B 85.2(3) . . ?
S3B Pt1B Cl1B 90.49(13) . . ?
S1B Pt1B Cl1B 178.86(15) . . ?
C1B S1B Pt1B 109.1(5) . . ?
C11B S2B C1B 104.9(7) . . ?
O3B S3B C13B 107.5(6) . . ?
O3B S3B C12B 109.4(6) . . ?
C13B S3B C12B 100.2(6) . . ?
O3B S3B Pt1B 115.8(4) . . ?
C13B S3B Pt1B 112.5(5) . . ?
C12B S3B Pt1B 110.1(5) . . ?
C3B O1B Pt1B 131.9(10) . . ?
C8B O2B C10B 119.0(14) . . ?
C2B C1B S1B 131.9(12) . . ?
C2B C1B S2B 109.2(12) . . ?
S1B C1B S2B 118.9(9) . . ?
C1B C2B C3B 125.1(16) . . ?
C1B C2B H2BA 117.4 . . ?
C3B C2B H2BA 117.4 . . ?
O1B C3B C2B 126.1(15) . . ?
O1B C3B C4B 113.7(15) . . ?
C2B C3B C4B 119.9(16) . . ?
C9B C4B C3B 121.0(16) . . ?
C9B C4B C5B 118.5(15) . . ?
C3B C4B C5B 119.7(17) . . ?
C6B C5B C4B 117.8(17) . . ?
C6B C5B H5BA 121.1 . . ?
C4B C5B H5BA 121.1 . . ?
C5B C6B C7B 120.5(18) . . ?
C5B C6B H6BA 119.7 . . ?
C7B C6B H6BA 119.7 . . ?
C8B C7B C6B 119.7(17) . . ?
C8B C7B H7BA 120.1 . . ?
C6B C7B H7BA 120.1 . . ?
O2B C8B C7B 123.3(13) . . ?
O2B C8B C9B 116.5(14) . . ?
C7B C8B C9B 119.7(14) . . ?
C4B C9B C8B 122.8(14) . . ?
C4B C9B H9BA 118.6 . . ?
C8B C9B H9BA 118.6 . . ?
O2B C10B H10D 109.5 . . ?
O2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
S2B C11B H11D 109.5 . . ?
S2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
S2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
S3B C12B H12D 109.5 . . ?
S3B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
S3B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
S3B C13B H13D 109.5 . . ?
S3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
S3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O1C Pt1C S3C 174.9(3) . . ?
O1C Pt1C S1C 95.8(3) . . ?
S3C Pt1C S1C 89.15(11) . . ?
O1C Pt1C Cl1C 84.7(3) . . ?
S3C Pt1C Cl1C 90.36(11) . . ?
S1C Pt1C Cl1C 179.02(11) . . ?
C1C S1C Pt1C 109.7(4) . . ?
C1C S2C C11C 104.9(6) . . ?
O3C S3C C12C 108.8(5) . . ?
O3C S3C C13C 107.2(6) . . ?
C12C S3C C13C 99.2(6) . . ?
O3C S3C Pt1C 116.6(4) . . ?
C12C S3C Pt1C 110.9(4) . . ?
C13C S3C Pt1C 112.7(5) . . ?
C3C O1C Pt1C 128.6(8) . . ?
C8C O2C C10C 118.7(12) . . ?
C2C C1C S1C 128.1(9) . . ?
C2C C1C S2C 112.4(8) . . ?
S1C C1C S2C 119.5(6) . . ?
C3C C2C C1C 128.2(11) . . ?
C3C C2C H2CA 115.9 . . ?
C1C C2C H2CA 115.9 . . ?
O1C C3C C2C 129.6(11) . . ?
O1C C3C C4C 111.5(11) . . ?
C2C C3C C4C 118.9(11) . . ?
C9C C4C C5C 119.8(12) . . ?
C9C C4C C3C 118.2(12) . . ?
C5C C4C C3C 121.5(12) . . ?
C6C C5C C4C 117.7(13) . . ?
C6C C5C H5CA 121.1 . . ?
C4C C5C H5CA 121.1 . . ?
C7C C6C C5C 121.6(14) . . ?
C7C C6C H6CA 119.2 . . ?
C5C C6C H6CA 119.2 . . ?
C8C C7C C6C 119.1(13) . . ?
C8C C7C H7CA 120.5 . . ?
C6C C7C H7CA 120.5 . . ?
C7C C8C O2C 124.0(14) . . ?
C7C C8C C9C 121.0(13) . . ?
O2C C8C C9C 114.4(13) . . ?
C4C C9C C8C 119.7(14) . . ?
C4C C9C H9CA 120.1 . . ?
C8C C9C H9CA 120.1 . . ?
O2C C10C H10G 109.5 . . ?
O2C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
O2C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
S2C C11C H11G 109.5 . . ?
S2C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
S2C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
S3C C12C H12G 109.5 . . ?
S3C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
S3C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
S3C C13C H13G 109.5 . . ?
S3C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
S3C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.208
####################################################################### 
# 
# 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_FO5890
_database_code_depnum_ccdc_archive 'CCDC 1446186'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H17 Cl O3 Pt S3'
_chemical_formula_sum            'C13 H17 Cl O3 Pt S3'
_chemical_formula_weight         547.99

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.2182(3)
_cell_length_b                   10.6518(4)
_cell_length_c                   22.3309(7)
_cell_angle_alpha                93.262(2)
_cell_angle_beta                 97.228(2)
_cell_angle_gamma                100.948(2)
_cell_volume                     1666.54(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    20804
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    8.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20804
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7539
_reflns_number_gt                6602
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+11.0406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7539
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 1.78668(3) 0.621213(18) 0.341262(8) 0.01414(6) Uani 1 1 d . . .
Cl1A Cl 1.76002(19) 0.41444(12) 0.37616(5) 0.0200(3) Uani 1 1 d . . .
S1A S 1.81944(18) 0.81884(12) 0.30762(5) 0.0166(3) Uani 1 1 d . . .
O1A O 1.7162(5) 0.5268(3) 0.25914(15) 0.0186(8) Uani 1 1 d . . .
C1A C 1.7484(7) 0.8043(5) 0.2319(2) 0.0158(10) Uani 1 1 d . . .
S2A S 1.7566(2) 0.94426(14) 0.19419(6) 0.0238(3) Uani 1 1 d . . .
O2A O 1.4650(6) 0.1441(4) 0.03046(16) 0.0237(9) Uani 1 1 d . . .
C2A C 1.6823(8) 0.6927(5) 0.1934(2) 0.0189(11) Uani 1 1 d . . .
H2AA H 1.6363 0.7045 0.1527 0.023 Uiso 1 1 calc R . .
S3A S 1.85918(18) 0.70624(12) 0.43464(5) 0.0162(2) Uani 1 1 d . . .
O3A O 1.8912(6) 0.8466(4) 0.44603(16) 0.0236(9) Uani 1 1 d . . .
C3A C 1.6753(7) 0.5672(5) 0.2070(2) 0.0165(10) Uani 1 1 d . . .
C4A C 1.6162(7) 0.4599(5) 0.1584(2) 0.0168(10) Uani 1 1 d . . .
C5A C 1.6024(8) 0.4775(5) 0.0966(2) 0.0214(11) Uani 1 1 d . . .
H5AA H 1.6274 0.5623 0.0844 0.026 Uiso 1 1 calc R . .
C6A C 1.5538(8) 0.3758(5) 0.0525(2) 0.0207(11) Uani 1 1 d . . .
H6AA H 1.5469 0.3909 0.0108 0.025 Uiso 1 1 calc R . .
C7A C 1.5147(8) 0.2501(5) 0.0700(2) 0.0194(11) Uani 1 1 d . . .
C8A C 1.5274(8) 0.2303(5) 0.1315(2) 0.0188(11) Uani 1 1 d . . .
H8AA H 1.5012 0.1455 0.1437 0.023 Uiso 1 1 calc R . .
C9A C 1.5775(8) 0.3325(5) 0.1745(2) 0.0191(11) Uani 1 1 d . . .
H9AA H 1.5862 0.3170 0.2162 0.023 Uiso 1 1 calc R . .
C10A C 1.4229(8) 0.1596(6) -0.0328(2) 0.0225(12) Uani 1 1 d . . .
H10A H 1.3785 0.0752 -0.0551 0.034 Uiso 1 1 calc R . .
H10B H 1.5381 0.2039 -0.0475 0.034 Uiso 1 1 calc R . .
H10C H 1.3232 0.2104 -0.0389 0.034 Uiso 1 1 calc R . .
C11A C 1.8351(9) 1.0735(6) 0.2522(2) 0.0256(12) Uani 1 1 d . . .
H11A H 1.8499 1.1554 0.2337 0.038 Uiso 1 1 calc R . .
H11B H 1.9577 1.0650 0.2743 0.038 Uiso 1 1 calc R . .
H11C H 1.7407 1.0706 0.2803 0.038 Uiso 1 1 calc R . .
C12A C 1.6795(9) 0.6382(6) 0.4780(3) 0.0252(12) Uani 1 1 d . . .
H12A H 1.7244 0.6616 0.5212 0.038 Uiso 1 1 calc R . .
H12B H 1.6521 0.5446 0.4702 0.038 Uiso 1 1 calc R . .
H12C H 1.5634 0.6711 0.4663 0.038 Uiso 1 1 calc R . .
C13A C 2.0628(8) 0.6550(6) 0.4699(2) 0.0222(11) Uani 1 1 d . . .
H13A H 2.0791 0.6780 0.5136 0.033 Uiso 1 1 calc R . .
H13B H 2.1758 0.6970 0.4532 0.033 Uiso 1 1 calc R . .
H13C H 2.0461 0.5617 0.4623 0.033 Uiso 1 1 calc R . .
Pt1B Pt 1.32524(3) 0.890113(18) 0.303648(8) 0.01298(6) Uani 1 1 d . . .
Cl1B Cl 1.35497(18) 1.10304(12) 0.27855(5) 0.0182(2) Uani 1 1 d . . .
S1B S 1.30113(18) 0.68468(12) 0.32696(5) 0.0157(2) Uani 1 1 d . . .
O1B O 1.2398(5) 0.8473(3) 0.21488(15) 0.0179(8) Uani 1 1 d . . .
C1B C 1.2161(7) 0.5861(5) 0.2627(2) 0.0149(10) Uani 1 1 d . . .
S2B S 1.1873(2) 0.42131(13) 0.26743(6) 0.0240(3) Uani 1 1 d . . .
O2B O 1.0232(6) 0.8267(4) -0.06434(16) 0.0245(9) Uani 1 1 d . . .
C2B C 1.1653(8) 0.6196(5) 0.2042(2) 0.0194(11) Uani 1 1 d . . .
H2BA H 1.1132 0.5498 0.1748 0.023 Uiso 1 1 calc R . .
S3B S 1.41735(18) 0.95701(12) 0.39925(5) 0.0140(2) Uani 1 1 d . . .
O3B O 1.4306(5) 0.8583(3) 0.44297(15) 0.0187(8) Uani 1 1 d . . .
C3B C 1.1802(7) 0.7404(5) 0.1831(2) 0.0159(10) Uani 1 1 d . . .
C4B C 1.1286(7) 0.7561(5) 0.1173(2) 0.0161(10) Uani 1 1 d . . .
C5B C 1.0549(8) 0.6539(5) 0.0738(2) 0.0217(12) Uani 1 1 d . . .
H5BA H 1.0306 0.5691 0.0862 0.026 Uiso 1 1 calc R . .
C6B C 1.0157(8) 0.6728(5) 0.0125(2) 0.0216(11) Uani 1 1 d . . .
H6BA H 0.9638 0.6019 -0.0164 0.026 Uiso 1 1 calc R . .
C7B C 1.0533(8) 0.7969(5) -0.0060(2) 0.0175(10) Uani 1 1 d . . .
C8B C 1.1236(8) 0.8994(5) 0.0367(2) 0.0218(11) Uani 1 1 d . . .
H8BA H 1.1475 0.9841 0.0242 0.026 Uiso 1 1 calc R . .
C9B C 1.1599(7) 0.8796(5) 0.0980(2) 0.0170(10) Uani 1 1 d . . .
H9BA H 1.2066 0.9511 0.1268 0.020 Uiso 1 1 calc R . .
C10B C 0.9566(8) 0.7249(5) -0.1109(2) 0.0221(12) Uani 1 1 d . . .
H10D H 0.9321 0.7609 -0.1499 0.033 Uiso 1 1 calc R . .
H10E H 0.8386 0.6717 -0.1019 0.033 Uiso 1 1 calc R . .
H10F H 1.0535 0.6722 -0.1130 0.033 Uiso 1 1 calc R . .
C11B C 1.2434(9) 0.4011(5) 0.3464(2) 0.0243(12) Uani 1 1 d . . .
H11D H 1.2231 0.3094 0.3525 0.036 Uiso 1 1 calc R . .
H11E H 1.1608 0.4419 0.3695 0.036 Uiso 1 1 calc R . .
H11F H 1.3770 0.4410 0.3603 0.036 Uiso 1 1 calc R . .
C12B C 1.2641(8) 1.0549(5) 0.4239(2) 0.0197(11) Uani 1 1 d . . .
H12D H 1.3120 1.0909 0.4656 0.030 Uiso 1 1 calc R . .
H12E H 1.1356 1.0032 0.4224 0.030 Uiso 1 1 calc R . .
H12F H 1.2599 1.1248 0.3974 0.030 Uiso 1 1 calc R . .
C13B C 1.6390(7) 1.0662(5) 0.4093(2) 0.0204(11) Uani 1 1 d . . .
H13D H 1.6745 1.0966 0.4522 0.031 Uiso 1 1 calc R . .
H13E H 1.6283 1.1394 0.3853 0.031 Uiso 1 1 calc R . .
H13F H 1.7369 1.0231 0.3959 0.031 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
Pt1A O1A 1.998(3) . ?
Pt1A S3A 2.1846(12) . ?
Pt1A S1A 2.2556(13) . ?
Pt1A Cl1A 2.3595(13) . ?
S1A C1A 1.694(5) . ?
O1A C3A 1.283(6) . ?
C1A C2A 1.395(7) . ?
C1A S2A 1.748(5) . ?
S2A C11A 1.791(6) . ?
O2A C7A 1.355(6) . ?
O2A C10A 1.432(6) . ?
C2A C3A 1.381(8) . ?
C2A H2AA 0.9500 . ?
S3A O3A 1.471(4) . ?
S3A C13A 1.772(6) . ?
S3A C12A 1.784(6) . ?
C3A C4A 1.491(7) . ?
C4A C5A 1.398(7) . ?
C4A C9A 1.409(8) . ?
C5A C6A 1.384(7) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.402(8) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.396(7) . ?
C8A C9A 1.372(7) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
Pt1B O1B 2.000(3) . ?
Pt1B S3B 2.1903(11) . ?
Pt1B S1B 2.2577(13) . ?
Pt1B Cl1B 2.3440(13) . ?
S1B C1B 1.702(5) . ?
O1B C3B 1.277(6) . ?
C1B C2B 1.397(7) . ?
C1B S2B 1.739(5) . ?
S2B C11B 1.793(5) . ?
O2B C7B 1.358(6) . ?
O2B C10B 1.427(6) . ?
C2B C3B 1.386(8) . ?
C2B H2BA 0.9500 . ?
S3B O3B 1.483(4) . ?
S3B C13B 1.771(5) . ?
S3B C12B 1.772(5) . ?
C3B C4B 1.497(7) . ?
C4B C9B 1.394(7) . ?
C4B C5B 1.393(7) . ?
C5B C6B 1.397(7) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.395(8) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.381(7) . ?
C8B C9B 1.396(7) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?

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
O1A Pt1A S3A 174.44(11) . . ?
O1A Pt1A S1A 95.44(11) . . ?
S3A Pt1A S1A 90.11(5) . . ?
O1A Pt1A Cl1A 84.48(11) . . ?
S3A Pt1A Cl1A 89.98(5) . . ?
S1A Pt1A Cl1A 178.63(5) . . ?
C1A S1A Pt1A 108.84(19) . . ?
C3A O1A Pt1A 130.7(3) . . ?
C2A C1A S1A 128.6(4) . . ?
C2A C1A S2A 113.1(4) . . ?
S1A C1A S2A 118.3(3) . . ?
C1A S2A C11A 105.3(3) . . ?
C7A O2A C10A 118.8(4) . . ?
C3A C2A C1A 128.0(5) . . ?
C3A C2A H2AA 116.0 . . ?
C1A C2A H2AA 116.0 . . ?
O3A S3A C13A 107.8(3) . . ?
O3A S3A C12A 107.7(3) . . ?
C13A S3A C12A 102.2(3) . . ?
O3A S3A Pt1A 118.82(16) . . ?
C13A S3A Pt1A 109.68(19) . . ?
C12A S3A Pt1A 109.3(2) . . ?
O1A C3A C2A 127.5(5) . . ?
O1A C3A C4A 112.0(4) . . ?
C2A C3A C4A 120.5(5) . . ?
C5A C4A C9A 116.9(5) . . ?
C5A C4A C3A 123.7(5) . . ?
C9A C4A C3A 119.4(4) . . ?
C6A C5A C4A 122.5(5) . . ?
C6A C5A H5AA 118.8 . . ?
C4A C5A H5AA 118.8 . . ?
C5A C6A C7A 119.2(5) . . ?
C5A C6A H6AA 120.4 . . ?
C7A C6A H6AA 120.4 . . ?
O2A C7A C8A 116.7(5) . . ?
O2A C7A C6A 123.9(5) . . ?
C8A C7A C6A 119.3(5) . . ?
C9A C8A C7A 120.5(5) . . ?
C9A C8A H8AA 119.7 . . ?
C7A C8A H8AA 119.7 . . ?
C8A C9A C4A 121.6(5) . . ?
C8A C9A H9AA 119.2 . . ?
C4A C9A H9AA 119.2 . . ?
O2A C10A H10A 109.5 . . ?
O2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
S2A C11A H11A 109.5 . . ?
S2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
S2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
S3A C12A H12A 109.5 . . ?
S3A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
S3A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
S3A C13A H13A 109.5 . . ?
S3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
S3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O1B Pt1B S3B 174.25(11) . . ?
O1B Pt1B S1B 95.51(11) . . ?
S3B Pt1B S1B 90.18(4) . . ?
O1B Pt1B Cl1B 84.14(11) . . ?
S3B Pt1B Cl1B 90.19(4) . . ?
S1B Pt1B Cl1B 178.97(5) . . ?
C1B S1B Pt1B 108.66(18) . . ?
C3B O1B Pt1B 132.1(3) . . ?
C2B C1B S1B 128.4(4) . . ?
C2B C1B S2B 113.2(4) . . ?
S1B C1B S2B 118.4(3) . . ?
C1B S2B C11B 105.3(3) . . ?
C7B O2B C10B 118.7(4) . . ?
C3B C2B C1B 129.1(5) . . ?
C3B C2B H2BA 115.5 . . ?
C1B C2B H2BA 115.5 . . ?
O3B S3B C13B 107.8(2) . . ?
O3B S3B C12B 107.7(2) . . ?
C13B S3B C12B 101.7(3) . . ?
O3B S3B Pt1B 117.48(15) . . ?
C13B S3B Pt1B 111.30(18) . . ?
C12B S3B Pt1B 109.60(18) . . ?
O1B C3B C2B 126.1(4) . . ?
O1B C3B C4B 113.0(4) . . ?
C2B C3B C4B 120.9(5) . . ?
C9B C4B C5B 117.9(5) . . ?
C9B C4B C3B 118.4(4) . . ?
C5B C4B C3B 123.7(5) . . ?
C4B C5B C6B 121.7(5) . . ?
C4B C5B H5BA 119.2 . . ?
C6B C5B H5BA 119.2 . . ?
C7B C6B C5B 119.4(5) . . ?
C7B C6B H6BA 120.3 . . ?
C5B C6B H6BA 120.3 . . ?
O2B C7B C8B 115.9(5) . . ?
O2B C7B C6B 124.5(5) . . ?
C8B C7B C6B 119.6(5) . . ?
C7B C8B C9B 120.6(5) . . ?
C7B C8B H8BA 119.7 . . ?
C9B C8B H8BA 119.7 . . ?
C4B C9B C8B 120.8(5) . . ?
C4B C9B H9BA 119.6 . . ?
C8B C9B H9BA 119.6 . . ?
O2B C10B H10D 109.5 . . ?
O2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
S2B C11B H11D 109.5 . . ?
S2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
S2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
S3B C12B H12D 109.5 . . ?
S3B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
S3B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
S3B C13B H13D 109.5 . . ?
S3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
S3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.182
####################################################################### 
# 
# 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_FO5852
_database_code_depnum_ccdc_archive 'CCDC 1446187'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 Cl O3 Pt S3'
_chemical_formula_sum            'C14 H19 Cl O3 Pt S3'
_chemical_formula_weight         562.01

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   18.6150(6)
_cell_length_b                   7.3343(2)
_cell_length_c                   27.2528(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3720.77(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21956
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.10

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    8.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21956
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.10
_reflns_number_total             4083
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0175P)²+30.8262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4083
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.167797(11) 0.53890(3) 0.672578(7) 0.01400(8) Uani 1 1 d . . .
Cl1 Cl 0.04207(7) 0.5409(2) 0.67867(5) 0.0206(3) Uani 1 1 d . . .
S1 S 0.28852(7) 0.5440(2) 0.66741(5) 0.0170(3) Uani 1 1 d . . .
S2 S 0.40423(8) 0.5210(2) 0.59417(6) 0.0227(3) Uani 1 1 d . . .
S3 S 0.17584(7) 0.5568(2) 0.75273(5) 0.0151(3) Uani 1 1 d . . .
O1 O 0.1506(2) 0.5230(6) 0.60002(14) 0.0197(9) Uani 1 1 d . . .
O2 O 0.1647(3) 0.2826(8) 0.39266(16) 0.0360(13) Uani 1 1 d . . .
O3 O 0.2484(2) 0.5645(6) 0.77429(14) 0.0199(9) Uani 1 1 d . . .
C1 C 0.3130(3) 0.5146(8) 0.6078(2) 0.0167(11) Uani 1 1 d . . .
C2 C 0.2692(3) 0.4909(9) 0.5663(2) 0.0202(13) Uani 1 1 d . . .
H2A H 0.2933 0.4664 0.5363 0.024 Uiso 1 1 calc R . .
C3 C 0.1947(3) 0.4993(8) 0.5642(2) 0.0175(12) Uani 1 1 d . . .
C4 C 0.1572(3) 0.4943(9) 0.5154(2) 0.0209(13) Uani 1 1 d . . .
C5 C 0.0975(3) 0.6037(10) 0.5092(2) 0.0246(14) Uani 1 1 d . . .
H5A H 0.0811 0.6787 0.5353 0.030 Uiso 1 1 calc R . .
C6 C 0.0616(3) 0.6028(10) 0.4641(2) 0.0263(14) Uani 1 1 d . . .
H6A H 0.0205 0.6779 0.4595 0.032 Uiso 1 1 calc R . .
C7 C 0.0853(3) 0.4940(9) 0.4264(2) 0.0224(13) Uani 1 1 d . . .
H7A H 0.0610 0.4953 0.3957 0.027 Uiso 1 1 calc R . .
C8 C 0.1449(3) 0.3816(10) 0.4330(2) 0.0234(13) Uani 1 1 d . . .
C9 C 0.1826(3) 0.3826(9) 0.4773(2) 0.0212(12) Uani 1 1 d . . .
H9A H 0.2243 0.3097 0.4815 0.025 Uiso 1 1 calc R . .
C10 C 0.2208(4) 0.1523(13) 0.3981(3) 0.046(2) Uani 1 1 d . . .
H10A H 0.2271 0.0856 0.3673 0.069 Uiso 1 1 calc R . .
H10B H 0.2084 0.0665 0.4243 0.069 Uiso 1 1 calc R . .
H10C H 0.2656 0.2151 0.4065 0.069 Uiso 1 1 calc R . .
C11 C 0.4499(3) 0.5410(9) 0.6529(2) 0.0211(12) Uani 1 1 d . . .
H11A H 0.4360 0.6558 0.6694 0.025 Uiso 1 1 calc R . .
H11B H 0.4370 0.4375 0.6744 0.025 Uiso 1 1 calc R . .
C12 C 0.5299(3) 0.5401(11) 0.6425(3) 0.0310(15) Uani 1 1 d . . .
H12A H 0.5563 0.5540 0.6734 0.046 Uiso 1 1 calc R . .
H12B H 0.5418 0.6413 0.6205 0.046 Uiso 1 1 calc R . .
H12C H 0.5432 0.4244 0.6270 0.046 Uiso 1 1 calc R . .
C13 C 0.1294(3) 0.3723(8) 0.7805(2) 0.0195(12) Uani 1 1 d . . .
H13A H 0.1288 0.3889 0.8161 0.029 Uiso 1 1 calc R . .
H13B H 0.1538 0.2577 0.7724 0.029 Uiso 1 1 calc R . .
H13C H 0.0800 0.3683 0.7681 0.029 Uiso 1 1 calc R . .
C14 C 0.1268(3) 0.7480(8) 0.7744(2) 0.0172(11) Uani 1 1 d . . .
H14A H 0.1275 0.7494 0.8103 0.026 Uiso 1 1 calc R . .
H14B H 0.0770 0.7402 0.7629 0.026 Uiso 1 1 calc R . .
H14C H 0.1488 0.8602 0.7619 0.026 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 O1 2.007(4) . ?
Pt1 S3 2.1934(14) . ?
Pt1 S1 2.2520(14) . ?
Pt1 Cl1 2.3463(13) . ?
S1 C1 1.701(6) . ?
S2 C1 1.739(6) . ?
S2 C11 1.818(6) . ?
S3 O3 1.475(4) . ?
S3 C14 1.774(6) . ?
S3 C13 1.775(6) . ?
O1 C3 1.287(7) . ?
O2 C8 1.368(7) . ?
O2 C10 1.423(9) . ?
C1 C2 1.404(8) . ?
C2 C3 1.389(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.503(8) . ?
C4 C5 1.380(9) . ?
C4 C9 1.406(9) . ?
C5 C6 1.401(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.393(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.515(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O1 Pt1 S3 174.75(12) . . ?
O1 Pt1 S1 95.64(12) . . ?
S3 Pt1 S1 89.61(5) . . ?
O1 Pt1 Cl1 84.91(12) . . ?
S3 Pt1 Cl1 89.84(5) . . ?
S1 Pt1 Cl1 178.61(6) . . ?
C1 S1 Pt1 108.9(2) . . ?
C1 S2 C11 105.8(3) . . ?
O3 S3 C14 108.0(3) . . ?
O3 S3 C13 107.8(3) . . ?
C14 S3 C13 102.2(3) . . ?
O3 S3 Pt1 117.49(17) . . ?
C14 S3 Pt1 110.1(2) . . ?
C13 S3 Pt1 110.2(2) . . ?
C3 O1 Pt1 130.8(4) . . ?
C8 O2 C10 118.1(5) . . ?
C2 C1 S1 129.0(5) . . ?
C2 C1 S2 113.5(4) . . ?
S1 C1 S2 117.5(3) . . ?
C3 C2 C1 127.4(5) . . ?
C3 C2 H2A 116.3 . . ?
C1 C2 H2A 116.3 . . ?
O1 C3 C2 127.7(5) . . ?
O1 C3 C4 112.2(5) . . ?
C2 C3 C4 120.0(5) . . ?
C5 C4 C9 121.3(6) . . ?
C5 C4 C3 117.9(5) . . ?
C9 C4 C3 120.8(5) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
O2 C8 C7 115.2(5) . . ?
O2 C8 C9 124.1(6) . . ?
C7 C8 C9 120.6(6) . . ?
C8 C9 C4 118.2(6) . . ?
C8 C9 H9A 120.9 . . ?
C4 C9 H9A 120.9 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 107.2(4) . . ?
C12 C11 H11A 110.3 . . ?
S2 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
S2 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S3 C14 H14A 109.5 . . ?
S3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.175
####################################################################### 
# 
# 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_FO5802
_database_code_depnum_ccdc_archive 'CCDC 1446188'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 Cl O3 Pt S3'
_chemical_formula_sum            'C14 H19 Cl O3 Pt S3'
_chemical_formula_weight         562.01

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'
O O 0.0106 0.0060 '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'
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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   22.8319(7)
_cell_length_b                   7.1574(2)
_cell_length_c                   43.9897(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.662(1)
_cell_angle_gamma                90
_cell_volume                     7140.1(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    42371
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.64

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_absorpt_coefficient_mu    8.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42371
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.64
_reflns_number_total             8138
_reflns_number_gt                7346
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXTL/PC

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+243.0567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8138
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_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
Pt1A Pt 0.691813(11) 0.57137(4) 0.654251(6) 0.01599(7) Uani 1 1 d . . .
Cl1A Cl 0.78863(8) 0.5505(3) 0.64179(4) 0.0244(4) Uani 1 1 d . . .
S1A S 0.59907(7) 0.6042(2) 0.66617(4) 0.0177(3) Uani 1 1 d . . .
S2A S 0.47653(8) 0.6006(3) 0.63625(4) 0.0232(4) Uani 1 1 d . . .
S3A S 0.72532(7) 0.6101(2) 0.70245(4) 0.0177(3) Uani 1 1 d . . .
O1A O 0.6694(2) 0.5266(7) 0.60947(11) 0.0210(11) Uani 1 1 d . . .
O2A O 0.6432(2) 0.3773(8) 0.46922(12) 0.0264(12) Uani 1 1 d . . .
O3A O 0.6823(2) 0.6268(7) 0.72465(12) 0.0215(11) Uani 1 1 d . . .
C1A C 0.5517(3) 0.5775(9) 0.63366(15) 0.0149(13) Uani 1 1 d . . .
C2A C 0.5643(3) 0.5366(10) 0.60446(17) 0.0213(15) Uani 1 1 d . . .
H2AA H 0.5311 0.5195 0.5896 0.026 Uiso 1 1 calc R . .
C3A C 0.6185(3) 0.5170(10) 0.59385(17) 0.0209(15) Uani 1 1 d . . .
C4A C 0.6225(3) 0.4778(10) 0.56080(16) 0.0203(15) Uani 1 1 d . . .
C5A C 0.5737(3) 0.4742(13) 0.53886(18) 0.0306(19) Uani 1 1 d . . .
H5AA H 0.5358 0.4965 0.5450 0.037 Uiso 1 1 calc R . .
C6A C 0.5783(3) 0.4395(12) 0.50846(17) 0.0263(17) Uani 1 1 d . . .
H6AA H 0.5438 0.4367 0.4941 0.032 Uiso 1 1 calc R . .
C7A C 0.6333(3) 0.4086(10) 0.49871(16) 0.0179(14) Uani 1 1 d . . .
C8A C 0.6834(3) 0.4084(11) 0.52035(17) 0.0241(16) Uani 1 1 d . . .
H8AA H 0.7212 0.3852 0.5141 0.029 Uiso 1 1 calc R . .
C9A C 0.6778(3) 0.4419(10) 0.55090(17) 0.0206(15) Uani 1 1 d . . .
H9AA H 0.7120 0.4407 0.5654 0.025 Uiso 1 1 calc R . .
C10A C 0.5927(3) 0.3874(12) 0.44662(17) 0.0264(17) Uani 1 1 d . . .
H10A H 0.6040 0.3501 0.4267 0.040 Uiso 1 1 calc R . .
H10B H 0.5777 0.5158 0.4454 0.040 Uiso 1 1 calc R . .
H10C H 0.5619 0.3033 0.4523 0.040 Uiso 1 1 calc R . .
C11A C 0.4694(3) 0.6305(10) 0.67661(16) 0.0193(14) Uani 1 1 d . . .
H11A H 0.4885 0.5254 0.6886 0.023 Uiso 1 1 calc R . .
H11B H 0.4886 0.7483 0.6842 0.023 Uiso 1 1 calc R . .
C12A C 0.4038(3) 0.6360(13) 0.67995(19) 0.0300(18) Uani 1 1 d . . .
H12A H 0.3984 0.6466 0.7017 0.045 Uiso 1 1 calc R . .
H12B H 0.3851 0.5209 0.6716 0.045 Uiso 1 1 calc R . .
H12C H 0.3858 0.7439 0.6688 0.045 Uiso 1 1 calc R . .
C13A C 0.7720(3) 0.8082(10) 0.70668(16) 0.0209(15) Uani 1 1 d . . .
H13A H 0.7895 0.8184 0.7280 0.031 Uiso 1 1 calc R . .
H13B H 0.7490 0.9208 0.7009 0.031 Uiso 1 1 calc R . .
H13C H 0.8034 0.7949 0.6934 0.031 Uiso 1 1 calc R . .
C14A C 0.7742(3) 0.4253(11) 0.71467(18) 0.0247(16) Uani 1 1 d . . .
H14A H 0.7918 0.4486 0.7357 0.037 Uiso 1 1 calc R . .
H14B H 0.8055 0.4180 0.7012 0.037 Uiso 1 1 calc R . .
H14C H 0.7525 0.3070 0.7138 0.037 Uiso 1 1 calc R . .
Pt1B Pt 0.553202(11) 0.11614(4) 0.670056(6) 0.01555(7) Uani 1 1 d . . .
Cl1B Cl 0.46256(7) 0.1347(2) 0.69060(4) 0.0209(3) Uani 1 1 d . . .
S1B S 0.63978(8) 0.0938(2) 0.65088(4) 0.0185(3) Uani 1 1 d . . .
S2B S 0.68639(8) 0.0071(3) 0.59326(4) 0.0257(4) Uani 1 1 d . . .
S3B S 0.60109(7) 0.1231(2) 0.71605(4) 0.0167(3) Uani 1 1 d . . .
O1B O 0.5035(2) 0.1106(7) 0.62995(11) 0.0200(10) Uani 1 1 d . . .
O2B O 0.3132(2) 0.1041(9) 0.51658(13) 0.0340(14) Uani 1 1 d . . .
O3B O 0.6659(2) 0.1241(7) 0.71928(11) 0.0215(11) Uani 1 1 d . . .
C1B C 0.6259(3) 0.0468(9) 0.61301(16) 0.0183(14) Uani 1 1 d . . .
C2B C 0.5722(3) 0.0374(10) 0.59477(16) 0.0203(15) Uani 1 1 d . . .
H2BA H 0.5738 -0.0003 0.5742 0.024 Uiso 1 1 calc R . .
C3B C 0.5163(3) 0.0758(10) 0.60272(17) 0.0223(15) Uani 1 1 d . . .
C4B C 0.4642(3) 0.0831(10) 0.57883(17) 0.0213(15) Uani 1 1 d . . .
C5B C 0.4697(3) 0.0885(11) 0.54747(17) 0.0237(16) Uani 1 1 d . . .
H5BA H 0.5080 0.0880 0.5409 0.028 Uiso 1 1 calc R . .
C6B C 0.4206(3) 0.0946(12) 0.52576(19) 0.0279(17) Uani 1 1 d . . .
H6BA H 0.4251 0.0980 0.5046 0.034 Uiso 1 1 calc R . .
C7B C 0.3645(4) 0.0956(11) 0.53546(17) 0.0248(16) Uani 1 1 d . . .
C8B C 0.3591(4) 0.0909(12) 0.56661(19) 0.0295(18) Uani 1 1 d . . .
H8BA H 0.3209 0.0919 0.5732 0.035 Uiso 1 1 calc R . .
C9B C 0.4079(3) 0.0848(11) 0.58818(18) 0.0245(16) Uani 1 1 d . . .
H9BA H 0.4032 0.0818 0.6094 0.029 Uiso 1 1 calc R . .
C10B C 0.3164(4) 0.0945(13) 0.48426(18) 0.0335(19) Uani 1 1 d . . .
H10D H 0.2765 0.0992 0.4733 0.050 Uiso 1 1 calc R . .
H10E H 0.3355 -0.0226 0.4794 0.050 Uiso 1 1 calc R . .
H10F H 0.3394 0.2004 0.4780 0.050 Uiso 1 1 calc R . .
C11B C 0.7506(3) 0.0522(12) 0.61990(18) 0.0264(17) Uani 1 1 d . . .
H11C H 0.7468 0.1745 0.6300 0.032 Uiso 1 1 calc R . .
H11D H 0.7551 -0.0459 0.6359 0.032 Uiso 1 1 calc R . .
C12B C 0.8034(4) 0.0529(15) 0.6023(2) 0.041(2) Uani 1 1 d . . .
H12D H 0.8392 0.0759 0.6163 0.062 Uiso 1 1 calc R . .
H12E H 0.7988 0.1517 0.5867 0.062 Uiso 1 1 calc R . .
H12F H 0.8066 -0.0684 0.5922 0.062 Uiso 1 1 calc R . .
C13B C 0.5788(3) 0.3188(11) 0.73685(18) 0.0241(16) Uani 1 1 d . . .
H13D H 0.5922 0.3024 0.7587 0.036 Uiso 1 1 calc R . .
H13E H 0.5357 0.3289 0.7339 0.036 Uiso 1 1 calc R . .
H13F H 0.5962 0.4328 0.7294 0.036 Uiso 1 1 calc R . .
C14B C 0.5785(3) -0.0683(10) 0.73715(16) 0.0188(14) Uani 1 1 d . . .
H14D H 0.5885 -0.0444 0.7591 0.028 Uiso 1 1 calc R . .
H14E H 0.5987 -0.1816 0.7315 0.028 Uiso 1 1 calc R . .
H14F H 0.5358 -0.0851 0.7326 0.028 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
Pt1A O1A 2.003(5) . ?
Pt1A S3A 2.1865(17) . ?
Pt1A S1A 2.2521(17) . ?
Pt1A Cl1A 2.3430(17) . ?
S1A C1A 1.700(7) . ?
S2A C1A 1.742(7) . ?
S2A C11A 1.815(7) . ?
S3A O3A 1.468(5) . ?
S3A C13A 1.771(7) . ?
S3A C14A 1.774(8) . ?
O1A C3A 1.280(8) . ?
O2A C7A 1.361(8) . ?
O2A C10A 1.434(9) . ?
C1A C2A 1.380(10) . ?
C2A C3A 1.380(10) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.494(10) . ?
C4A C5A 1.387(10) . ?
C4A C9A 1.405(10) . ?
C5A C6A 1.376(10) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.392(10) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.401(10) . ?
C8A C9A 1.386(10) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.522(10) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
Pt1B O1B 1.984(5) . ?
Pt1B S3B 2.1861(17) . ?
Pt1B S1B 2.2433(17) . ?
Pt1B Cl1B 2.3561(17) . ?
S1B C1B 1.693(7) . ?
S2B C1B 1.738(7) . ?
S2B C11B 1.796(8) . ?
S3B O3B 1.470(5) . ?
S3B C14B 1.765(7) . ?
S3B C13B 1.779(8) . ?
O1B C3B 1.290(9) . ?
O2B C7B 1.355(9) . ?
O2B C10B 1.434(10) . ?
C1B C2B 1.388(10) . ?
C2B C3B 1.388(10) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.495(10) . ?
C4B C9B 1.395(10) . ?
C4B C5B 1.400(10) . ?
C5B C6B 1.387(10) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.397(11) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.390(11) . ?
C8B C9B 1.378(11) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.509(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

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
O1A Pt1A S3A 174.14(15) . . ?
O1A Pt1A S1A 96.07(14) . . ?
S3A Pt1A S1A 89.63(6) . . ?
O1A Pt1A Cl1A 84.28(14) . . ?
S3A Pt1A Cl1A 90.08(6) . . ?
S1A Pt1A Cl1A 177.65(7) . . ?
C1A S1A Pt1A 108.4(2) . . ?
C1A S2A C11A 106.0(3) . . ?
O3A S3A C13A 107.8(3) . . ?
O3A S3A C14A 107.8(3) . . ?
C13A S3A C14A 102.4(4) . . ?
O3A S3A Pt1A 118.0(2) . . ?
C13A S3A Pt1A 110.0(2) . . ?
C14A S3A Pt1A 109.7(3) . . ?
C3A O1A Pt1A 130.5(5) . . ?
C7A O2A C10A 116.4(6) . . ?
C2A C1A S1A 128.8(5) . . ?
C2A C1A S2A 113.2(5) . . ?
S1A C1A S2A 118.0(4) . . ?
C1A C2A C3A 128.9(7) . . ?
C1A C2A H2AA 115.6 . . ?
C3A C2A H2AA 115.6 . . ?
O1A C3A C2A 127.3(7) . . ?
O1A C3A C4A 112.3(6) . . ?
C2A C3A C4A 120.4(7) . . ?
C5A C4A C9A 117.3(7) . . ?
C5A C4A C3A 123.1(7) . . ?
C9A C4A C3A 119.6(6) . . ?
C6A C5A C4A 122.3(7) . . ?
C6A C5A H5AA 118.9 . . ?
C4A C5A H5AA 118.9 . . ?
C5A C6A C7A 120.1(7) . . ?
C5A C6A H6AA 120.0 . . ?
C7A C6A H6AA 120.0 . . ?
O2A C7A C6A 125.1(6) . . ?
O2A C7A C8A 115.8(6) . . ?
C6A C7A C8A 119.1(7) . . ?
C9A C8A C7A 119.9(7) . . ?
C9A C8A H8AA 120.1 . . ?
C7A C8A H8AA 120.1 . . ?
C8A C9A C4A 121.4(7) . . ?
C8A C9A H9AA 119.3 . . ?
C4A C9A H9AA 119.3 . . ?
O2A C10A H10A 109.5 . . ?
O2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C12A C11A S2A 107.4(5) . . ?
C12A C11A H11A 110.2 . . ?
S2A C11A H11A 110.2 . . ?
C12A C11A H11B 110.2 . . ?
S2A C11A H11B 110.2 . . ?
H11A C11A H11B 108.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
S3A C13A H13A 109.5 . . ?
S3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
S3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
S3A C14A H14A 109.5 . . ?
S3A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
S3A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O1B Pt1B S3B 175.19(14) . . ?
O1B Pt1B S1B 95.84(14) . . ?
S3B Pt1B S1B 88.96(6) . . ?
O1B Pt1B Cl1B 84.57(14) . . ?
S3B Pt1B Cl1B 90.62(6) . . ?
S1B Pt1B Cl1B 179.03(7) . . ?
C1B S1B Pt1B 108.2(3) . . ?
C1B S2B C11B 106.3(4) . . ?
O3B S3B C14B 107.8(3) . . ?
O3B S3B C13B 106.9(3) . . ?
C14B S3B C13B 102.8(4) . . ?
O3B S3B Pt1B 118.6(2) . . ?
C14B S3B Pt1B 108.9(2) . . ?
C13B S3B Pt1B 110.6(3) . . ?
C3B O1B Pt1B 131.4(5) . . ?
C7B O2B C10B 117.8(6) . . ?
C2B C1B S1B 129.1(5) . . ?
C2B C1B S2B 113.8(5) . . ?
S1B C1B S2B 117.1(4) . . ?
C3B C2B C1B 128.4(7) . . ?
C3B C2B H2BA 115.8 . . ?
C1B C2B H2BA 115.8 . . ?
O1B C3B C2B 125.9(7) . . ?
O1B C3B C4B 113.5(7) . . ?
C2B C3B C4B 120.7(7) . . ?
C9B C4B C5B 118.8(7) . . ?
C9B C4B C3B 118.6(7) . . ?
C5B C4B C3B 122.5(7) . . ?
C6B C5B C4B 121.4(7) . . ?
C6B C5B H5BA 119.3 . . ?
C4B C5B H5BA 119.3 . . ?
C5B C6B C7B 119.2(7) . . ?
C5B C6B H6BA 120.4 . . ?
C7B C6B H6BA 120.4 . . ?
O2B C7B C8B 115.8(7) . . ?
O2B C7B C6B 124.8(7) . . ?
C8B C7B C6B 119.4(7) . . ?
C9B C8B C7B 121.5(7) . . ?
C9B C8B H8BA 119.2 . . ?
C7B C8B H8BA 119.2 . . ?
C8B C9B C4B 119.8(7) . . ?
C8B C9B H9BA 120.1 . . ?
C4B C9B H9BA 120.1 . . ?
O2B C10B H10D 109.5 . . ?
O2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B S2B 107.8(6) . . ?
C12B C11B H11C 110.1 . . ?
S2B C11B H11C 110.1 . . ?
C12B C11B H11D 110.1 . . ?
S2B C11B H11D 110.1 . . ?
H11C C11B H11D 108.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
S3B C13B H13D 109.5 . . ?
S3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
S3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
S3B C14B H14D 109.5 . . ?
S3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
S3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.243
####################################################################### 
# 
# 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_FO5657
_database_code_depnum_ccdc_archive 'CCDC 1446189'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H15 Cl O3 Pt S3'
_chemical_formula_sum            'C12 H15 Cl O3 Pt S3'
_chemical_formula_weight         533.96

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'
O O 0.0106 0.0060 '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'
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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.8077(4)
_cell_length_b                   16.5312(5)
_cell_length_c                   7.3048(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.120(2)
_cell_angle_gamma                90
_cell_volume                     1545.56(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3469
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    9.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3469
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.44
_reflns_number_total             3469
_reflns_number_gt                2718
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3469
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.836229(14) 0.827285(11) 0.73682(3) 0.00844(6) Uani 1 1 d . . .
Cl1 Cl 0.82639(10) 0.96886(7) 0.71510(18) 0.0157(3) Uani 1 1 d . . .
S1 S 0.84685(9) 0.69251(7) 0.77446(15) 0.0113(3) Uani 1 1 d . . .
S2 S 0.74440(10) 0.54434(8) 0.7118(2) 0.0187(3) Uani 1 1 d . . .
S3 S 1.00517(10) 0.83506(8) 0.79120(16) 0.0092(3) Uani 1 1 d . . .
O1 O 0.6814(3) 0.8280(2) 0.6706(4) 0.0100(8) Uani 1 1 d . . .
O2 O 0.2590(3) 0.7092(3) 0.4529(7) 0.0337(11) Uani 1 1 d . . .
H1O2 H 0.2019 0.7307 0.4201 0.051 Uiso 1 1 calc R . .
O3 O 1.0634(3) 0.7578(2) 0.8066(5) 0.0150(8) Uani 1 1 d . . .
C1 C 0.7346(4) 0.6496(3) 0.6907(6) 0.0115(12) Uani 1 1 d . . .
C2 C 0.6464(4) 0.6874(3) 0.6181(7) 0.0105(12) Uani 1 1 d . . .
H2A H 0.5958 0.6528 0.5606 0.013 Uiso 1 1 calc R . .
C3 C 0.6217(4) 0.7693(3) 0.6178(6) 0.0105(12) Uani 1 1 d . . .
C4 C 0.5149(4) 0.7960(3) 0.5506(6) 0.0099(11) Uani 1 1 d . . .
C5 C 0.4991(5) 0.8761(4) 0.4977(7) 0.0176(13) Uani 1 1 d . . .
H5A H 0.5551 0.9137 0.5087 0.021 Uiso 1 1 calc R . .
C6 C 0.4025(5) 0.9013(4) 0.4293(7) 0.0185(13) Uani 1 1 d . . .
H6A H 0.3922 0.9559 0.3925 0.022 Uiso 1 1 calc R . .
C7 C 0.3195(4) 0.8460(3) 0.4142(8) 0.0171(13) Uani 1 1 d . . .
H7A H 0.2529 0.8631 0.3677 0.020 Uiso 1 1 calc R . .
C8 C 0.3350(4) 0.7673(3) 0.4669(7) 0.0172(14) Uani 1 1 d . . .
C9 C 0.4332(4) 0.7414(4) 0.5357(8) 0.0160(12) Uani 1 1 d . . .
H9A H 0.4434 0.6867 0.5719 0.019 Uiso 1 1 calc R . .
C10 C 0.6336(5) 0.5041(4) 0.5851(9) 0.0280(16) Uani 1 1 d . . .
H10A H 0.6352 0.4449 0.5906 0.042 Uiso 1 1 calc R . .
H10B H 0.6357 0.5217 0.4571 0.042 Uiso 1 1 calc R . .
H10C H 0.5692 0.5239 0.6382 0.042 Uiso 1 1 calc R . .
C11 C 1.0620(5) 0.8926(4) 0.6161(7) 0.0157(13) Uani 1 1 d . . .
H11A H 1.0330 0.9474 0.6157 0.024 Uiso 1 1 calc R . .
H11B H 1.0465 0.8669 0.4972 0.024 Uiso 1 1 calc R . .
H11C H 1.1378 0.8951 0.6386 0.024 Uiso 1 1 calc R . .
C12 C 1.0372(4) 0.8928(3) 0.9914(7) 0.0137(13) Uani 1 1 d . . .
H12A H 0.9884 0.9382 0.9998 0.021 Uiso 1 1 calc R . .
H12B H 1.1086 0.9136 0.9847 0.021 Uiso 1 1 calc R . .
H12C H 1.0322 0.8584 1.1000 0.021 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 O1 2.024(3) . ?
Pt1 S3 2.1892(12) . ?
Pt1 S1 2.2485(12) . ?
Pt1 Cl1 2.3489(12) . ?
S1 C1 1.697(5) . ?
S2 C1 1.751(5) . ?
S2 C10 1.793(6) . ?
S3 O3 1.481(4) . ?
S3 C11 1.771(5) . ?
S3 C12 1.782(5) . ?
O1 C3 1.286(6) . ?
O2 C8 1.369(6) . ?
O2 H1O2 0.8400 . ?
C1 C2 1.379(7) . ?
C2 C3 1.391(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.503(7) . ?
C4 C9 1.384(7) . ?
C4 C5 1.392(8) . ?
C5 C6 1.382(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.402(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.369(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.403(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O1 Pt1 S3 175.00(10) . . ?
O1 Pt1 S1 95.13(10) . . ?
S3 Pt1 S1 88.91(5) . . ?
O1 Pt1 Cl1 85.88(10) . . ?
S3 Pt1 Cl1 90.23(5) . . ?
S1 Pt1 Cl1 176.84(5) . . ?
C1 S1 Pt1 108.87(19) . . ?
C1 S2 C10 105.7(3) . . ?
O3 S3 C11 107.4(2) . . ?
O3 S3 C12 107.4(2) . . ?
C11 S3 C12 102.5(2) . . ?
O3 S3 Pt1 117.04(15) . . ?
C11 S3 Pt1 109.3(2) . . ?
C12 S3 Pt1 112.11(19) . . ?
C3 O1 Pt1 129.3(3) . . ?
C8 O2 H1O2 109.5 . . ?
C2 C1 S1 128.3(4) . . ?
C2 C1 S2 122.6(4) . . ?
S1 C1 S2 109.1(3) . . ?
C1 C2 C3 128.6(5) . . ?
C1 C2 H2A 115.7 . . ?
C3 C2 H2A 115.7 . . ?
O1 C3 C2 127.0(5) . . ?
O1 C3 C4 113.6(5) . . ?
C2 C3 C4 119.4(5) . . ?
C9 C4 C5 119.8(5) . . ?
C9 C4 C3 120.7(5) . . ?
C5 C4 C3 119.4(5) . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
O2 C8 C7 123.4(5) . . ?
O2 C8 C9 116.0(5) . . ?
C7 C8 C9 120.6(5) . . ?
C4 C9 C8 119.6(6) . . ?
C4 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S3 C11 H11A 109.5 . . ?
S3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S3 C12 H12A 109.5 . . ?
S3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_FO5814
_database_code_depnum_ccdc_archive 'CCDC 1446190'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H17 Cl O3 Pt S3'
_chemical_formula_sum            'C13 H17 Cl O3 Pt S3'
_chemical_formula_weight         547.99

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'
O O 0.0106 0.0060 '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'
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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.8292(3)
_cell_length_b                   17.2475(5)
_cell_length_c                   7.3364(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.953(2)
_cell_angle_gamma                90
_cell_volume                     1621.18(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    11189
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    9.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11189
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3691
_reflns_number_gt                3382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0150P)²+7.1520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3691
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.835962(11) 0.832504(9) 0.75373(2) 0.01199(6) Uani 1 1 d . . .
Cl1 Cl 0.83107(8) 0.96815(6) 0.72143(15) 0.0201(2) Uani 1 1 d . . .
S1 S 0.84322(8) 0.70354(6) 0.79267(15) 0.0155(2) Uani 1 1 d . . .
S2 S 0.74226(8) 0.56294(6) 0.71415(16) 0.0200(2) Uani 1 1 d . . .
S3 S 1.00458(8) 0.83578(6) 0.81731(15) 0.0153(2) Uani 1 1 d . . .
O1 O 0.6816(2) 0.83583(16) 0.6861(4) 0.0152(6) Uani 1 1 d . . .
O2 O 0.2485(3) 0.7322(3) 0.5292(7) 0.0233(13) Uani 0.722(9) 1 d P A 1
H2B H 0.1981 0.7460 0.4589 0.035 Uiso 0.722(9) 1 calc PR A 1
O2A O 0.3958(8) 0.9740(6) 0.3417(16) 0.022(3) Uani 0.278(9) 1 d P A 2
H2AA H 0.4546 0.9956 0.3478 0.032 Uiso 0.278(9) 1 calc PR A 2
O3 O 1.0591(2) 0.76054(18) 0.8377(5) 0.0224(7) Uani 1 1 d . . .
C1 C 0.7303(3) 0.6637(2) 0.7045(5) 0.0122(8) Uani 1 1 d . . .
C2 C 0.6402(3) 0.7010(2) 0.6370(6) 0.0152(8) Uani 1 1 d . . .
H2A H 0.5870 0.6686 0.5840 0.018 Uiso 1 1 calc R . .
C3 C 0.6185(3) 0.7809(2) 0.6378(6) 0.0141(8) Uani 1 1 d . . .
C4 C 0.5126(3) 0.8069(2) 0.5730(5) 0.0136(8) Uani 1 1 d . . .
C5 C 0.4999(3) 0.8810(2) 0.4949(6) 0.0163(8) Uani 1 1 d . A .
H5A H 0.5580 0.9148 0.4891 0.020 Uiso 1 1 calc R . .
C6 C 0.4025(3) 0.9043(2) 0.4267(6) 0.0166(8) Uani 1 1 d . . .
H6A H 0.3944 0.9541 0.3724 0.020 Uiso 0.722(9) 1 calc PR A 1
C7 C 0.3163(3) 0.8560(3) 0.4363(6) 0.0172(8) Uani 1 1 d . A .
H7A H 0.2499 0.8724 0.3875 0.021 Uiso 1 1 calc R . .
C8 C 0.3277(3) 0.7833(2) 0.5177(6) 0.0162(8) Uani 1 1 d . . .
H8A H 0.2689 0.7503 0.5261 0.019 Uiso 0.278(9) 1 calc PR A 2
C9 C 0.4258(3) 0.7593(2) 0.5869(6) 0.0158(8) Uani 1 1 d . A .
H9A H 0.4334 0.7100 0.6438 0.019 Uiso 1 1 calc R . .
C10 C 0.6293(3) 0.5249(2) 0.5879(6) 0.0176(9) Uani 1 1 d . . .
H10A H 0.5651 0.5367 0.6518 0.021 Uiso 1 1 calc R . .
H10B H 0.6230 0.5482 0.4644 0.021 Uiso 1 1 calc R . .
C11 C 0.6450(4) 0.4372(3) 0.5750(7) 0.0232(10) Uani 1 1 d . . .
H11A H 0.5837 0.4137 0.5122 0.035 Uiso 1 1 calc R . .
H11B H 0.6546 0.4154 0.6981 0.035 Uiso 1 1 calc R . .
H11C H 0.7070 0.4264 0.5065 0.035 Uiso 1 1 calc R . .
C12 C 1.0663(4) 0.8895(3) 0.6458(7) 0.0276(11) Uani 1 1 d . . .
H12A H 1.1415 0.8923 0.6762 0.041 Uiso 1 1 calc R . .
H12B H 1.0373 0.9421 0.6394 0.041 Uiso 1 1 calc R . .
H12C H 1.0542 0.8638 0.5275 0.041 Uiso 1 1 calc R . .
C13 C 1.0338(3) 0.8910(3) 1.0178(6) 0.0211(9) Uani 1 1 d . . .
H13A H 1.1084 0.9034 1.0262 0.032 Uiso 1 1 calc R . .
H13B H 1.0159 0.8608 1.1251 0.032 Uiso 1 1 calc R . .
H13C H 0.9932 0.9391 1.0127 0.032 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 O1 2.017(3) . ?
Pt1 S3 2.1900(10) . ?
Pt1 S1 2.2439(10) . ?
Pt1 Cl1 2.3520(10) . ?
S1 C1 1.700(4) . ?
S2 C1 1.747(4) . ?
S2 C10 1.803(4) . ?
S3 O3 1.478(3) . ?
S3 C13 1.776(4) . ?
S3 C12 1.781(5) . ?
O1 C3 1.284(5) . ?
O2 C8 1.351(6) . ?
O2 H2B 0.8400 . ?
O2A C6 1.355(12) . ?
O2A H2AA 0.8400 . ?
C1 C2 1.392(5) . ?
C2 C3 1.405(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.486(5) . ?
C4 C9 1.392(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.530(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O1 Pt1 S3 176.34(9) . . ?
O1 Pt1 S1 95.35(8) . . ?
S3 Pt1 S1 87.96(4) . . ?
O1 Pt1 Cl1 85.77(8) . . ?
S3 Pt1 Cl1 90.96(4) . . ?
S1 Pt1 Cl1 178.28(4) . . ?
C1 S1 Pt1 108.83(14) . . ?
C1 S2 C10 105.95(19) . . ?
O3 S3 C13 107.9(2) . . ?
O3 S3 C12 107.6(2) . . ?
C13 S3 C12 102.9(2) . . ?
O3 S3 Pt1 117.13(13) . . ?
C13 S3 Pt1 110.75(16) . . ?
C12 S3 Pt1 109.48(17) . . ?
C3 O1 Pt1 130.1(3) . . ?
C8 O2 H2B 109.5 . . ?
C6 O2A H2AA 109.5 . . ?
C2 C1 S1 128.6(3) . . ?
C2 C1 S2 123.0(3) . . ?
S1 C1 S2 108.4(2) . . ?
C1 C2 C3 127.8(4) . . ?
C1 C2 H2A 116.1 . . ?
C3 C2 H2A 116.1 . . ?
O1 C3 C2 127.0(4) . . ?
O1 C3 C4 114.7(4) . . ?
C2 C3 C4 118.2(4) . . ?
C9 C4 C5 119.4(4) . . ?
C9 C4 C3 121.3(4) . . ?
C5 C4 C3 119.3(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
O2A C6 C5 117.4(6) . . ?
O2A C6 C7 121.6(6) . . ?
C5 C6 C7 120.9(4) . . ?
O2A C6 H6A 3.7 . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
O2 C8 C7 123.5(4) . . ?
O2 C8 C9 116.7(4) . . ?
C7 C8 C9 119.7(4) . . ?
O2 C8 H8A 3.9 . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 120.5(4) . . ?
C4 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 S2 106.6(3) . . ?
C11 C10 H10A 110.4 . . ?
S2 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
S2 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S3 C12 H12A 109.5 . . ?
S3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.144
####################################################################### 
# 
# 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_FO5547
_database_code_depnum_ccdc_archive 'CCDC 1446191'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H17 Cl O3 Pt S3'
_chemical_formula_sum            'C13 H17 Cl O3 Pt S3'
_chemical_formula_weight         547.99

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'
O O 0.0106 0.0060 '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'
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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   5.6743(3)
_cell_length_b                   10.8876(5)
_cell_length_c                   28.1150(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.890(1)
_cell_angle_gamma                90
_cell_volume                     1730.61(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      26.37

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    8.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9805
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3467
_reflns_number_gt                3257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0110P)²+13.4261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3467
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.61521(4) 0.301501(19) 0.329157(7) 0.01703(8) Uani 1 1 d . . .
Cl1 Cl 0.8641(3) 0.33740(13) 0.26859(5) 0.0247(3) Uani 1 1 d . . .
S1 S 0.3584(3) 0.26937(14) 0.38435(5) 0.0237(3) Uani 1 1 d . . .
S2 S 0.1539(3) 0.39727(14) 0.46345(5) 0.0256(3) Uani 1 1 d . . .
S3 S 0.5066(2) 0.12456(12) 0.29659(5) 0.0187(3) Uani 1 1 d . . .
O1 O 0.7225(7) 0.4678(4) 0.35346(14) 0.0224(9) Uani 1 1 d . . .
O2 O 1.0606(11) 1.0092(5) 0.3937(2) 0.0422(14) Uani 1 1 d . . .
H1O2 H 1.144(13) 1.013(7) 0.378(3) 0.03(2) Uiso 1 1 d . . .
O3 O 0.3583(8) 0.0442(4) 0.32380(16) 0.0312(10) Uani 1 1 d . . .
C1 C 0.3490(10) 0.3972(5) 0.41860(19) 0.0203(11) Uani 1 1 d . . .
C2 C 0.4780(10) 0.5050(5) 0.4173(2) 0.0205(12) Uani 1 1 d . . .
H2A H 0.4456 0.5654 0.4403 0.025 Uiso 1 1 calc R . .
C3 C 0.6506(10) 0.5369(5) 0.38637(19) 0.0187(11) Uani 1 1 d . . .
C4 C 0.7616(10) 0.6597(5) 0.38984(19) 0.0187(11) Uani 1 1 d . . .
C5 C 0.6657(11) 0.7593(5) 0.4141(2) 0.0235(12) Uani 1 1 d . . .
H5A H 0.5278 0.7468 0.4304 0.028 Uiso 1 1 calc R . .
C6 C 0.7681(11) 0.8741(5) 0.4145(2) 0.0271(13) Uani 1 1 d . . .
H6A H 0.7008 0.9397 0.4310 0.033 Uiso 1 1 calc R . .
C7 C 0.9682(11) 0.8938(6) 0.3909(2) 0.0275(14) Uani 1 1 d . . .
C8 C 1.0673(10) 0.7977(6) 0.3663(2) 0.0243(12) Uani 1 1 d . . .
H8A H 1.2047 0.8113 0.3500 0.029 Uiso 1 1 calc R . .
C9 C 0.9636(10) 0.6823(5) 0.3659(2) 0.0229(12) Uani 1 1 d . . .
H9A H 1.0312 0.6173 0.3491 0.028 Uiso 1 1 calc R . .
C10 C 0.0040(11) 0.2506(6) 0.4586(2) 0.0272(13) Uani 1 1 d . . .
H10A H -0.0694 0.2385 0.4257 0.033 Uiso 1 1 calc R . .
H10B H 0.1178 0.1831 0.4662 0.033 Uiso 1 1 calc R . .
C11 C -0.1866(11) 0.2515(6) 0.4942(2) 0.0284(14) Uani 1 1 d . . .
H11A H -0.2675 0.1719 0.4933 0.043 Uiso 1 1 calc R . .
H11B H -0.3016 0.3166 0.4855 0.043 Uiso 1 1 calc R . .
H11C H -0.1125 0.2665 0.5264 0.043 Uiso 1 1 calc R . .
C12 C 0.7467(11) 0.0343(6) 0.2799(3) 0.0316(15) Uani 1 1 d . . .
H12A H 0.6859 -0.0409 0.2641 0.047 Uiso 1 1 calc R . .
H12B H 0.8496 0.0127 0.3085 0.047 Uiso 1 1 calc R . .
H12C H 0.8373 0.0811 0.2579 0.047 Uiso 1 1 calc R . .
C13 C 0.3572(10) 0.1542(6) 0.2399(2) 0.0239(12) Uani 1 1 d . . .
H13A H 0.3126 0.0762 0.2242 0.036 Uiso 1 1 calc R . .
H13B H 0.4616 0.2001 0.2203 0.036 Uiso 1 1 calc R . .
H13C H 0.2146 0.2027 0.2438 0.036 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 O1 2.011(4) . ?
Pt1 S3 2.1985(13) . ?
Pt1 S1 2.2450(13) . ?
Pt1 Cl1 2.3359(13) . ?
S1 C1 1.696(6) . ?
S2 C1 1.747(6) . ?
S2 C10 1.809(6) . ?
S3 O3 1.473(4) . ?
S3 C13 1.770(6) . ?
S3 C12 1.775(6) . ?
O1 C3 1.286(7) . ?
O2 C7 1.362(7) . ?
O2 H1O2 0.67(7) . ?
C1 C2 1.386(8) . ?
C2 C3 1.407(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.477(8) . ?
C4 C9 1.400(8) . ?
C4 C5 1.414(8) . ?
C5 C6 1.378(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.380(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.398(9) . ?
C8 C9 1.387(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.536(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O1 Pt1 S3 175.11(11) . . ?
O1 Pt1 S1 95.80(11) . . ?
S3 Pt1 S1 88.62(5) . . ?
O1 Pt1 Cl1 84.99(11) . . ?
S3 Pt1 Cl1 90.48(5) . . ?
S1 Pt1 Cl1 176.73(6) . . ?
C1 S1 Pt1 108.56(19) . . ?
C1 S2 C10 105.5(3) . . ?
O3 S3 C13 109.0(3) . . ?
O3 S3 C12 107.1(3) . . ?
C13 S3 C12 100.5(3) . . ?
O3 S3 Pt1 117.16(18) . . ?
C13 S3 Pt1 108.1(2) . . ?
C12 S3 Pt1 113.6(2) . . ?
C3 O1 Pt1 131.8(3) . . ?
C7 O2 H1O2 108(7) . . ?
C2 C1 S1 129.7(4) . . ?
C2 C1 S2 112.8(4) . . ?
S1 C1 S2 117.6(3) . . ?
C1 C2 C3 128.5(5) . . ?
C1 C2 H2A 115.8 . . ?
C3 C2 H2A 115.8 . . ?
O1 C3 C2 125.5(5) . . ?
O1 C3 C4 114.7(5) . . ?
C2 C3 C4 119.8(5) . . ?
C9 C4 C5 117.4(5) . . ?
C9 C4 C3 119.3(5) . . ?
C5 C4 C3 123.1(5) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
O2 C7 C6 116.3(6) . . ?
O2 C7 C8 123.4(5) . . ?
C6 C7 C8 120.2(5) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C4 121.3(6) . . ?
C8 C9 H9A 119.3 . . ?
C4 C9 H9A 119.3 . . ?
C11 C10 S2 107.3(4) . . ?
C11 C10 H10A 110.2 . . ?
S2 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
S2 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S3 C12 H12A 109.5 . . ?
S3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.890
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.149
