# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a40514a
_database_code_depnum_ccdc_archive 'CCDC 1016359'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'Salicyaldiminato-Pt-DMSO '
_chemical_name_common            C-1-Cis
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H20 Cl N O2 Pt S'
_chemical_formula_weight         484.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.403(5)
_cell_length_b                   11.272(4)
_cell_length_c                   21.371(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.987(5)
_cell_angle_gamma                90
_cell_volume                     3169(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    865
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      26.095

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.151
_shelx_estimated_absorpt_T_min   0.262
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14237
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6193
_reflns_number_gt                3855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0221P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6193
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.826
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.37296(2) 0.26441(2) 0.20378(2) 0.02807(8) Uani 1 1 d . . . . .
Cl1 Cl 0.46140(16) 0.44044(15) 0.21834(10) 0.0473(5) Uani 1 1 d . . . . .
S1 S 0.41899(13) 0.24565(15) 0.11064(9) 0.0371(4) Uani 1 1 d . . . . .
N1 N 0.2925(4) 0.1129(4) 0.2012(3) 0.0242(13) Uani 1 1 d . . . . .
O1 O 0.3453(4) 0.2923(4) 0.2922(2) 0.0372(12) Uani 1 1 d . . . . .
O2 O 0.3825(4) 0.1464(4) 0.0678(3) 0.0528(16) Uani 1 1 d . . . . .
C1 C 0.3572(5) 0.2048(6) 0.3336(4) 0.0343(17) Uani 1 1 d . . . . .
C2 C 0.3358(5) 0.0852(6) 0.3173(4) 0.0314(17) Uani 1 1 d . . . . .
C3 C 0.3453(6) -0.0009(6) 0.3642(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.3276 -0.0788 0.3526 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3791(7) 0.0247(7) 0.4256(4) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.3861 -0.0348 0.4563 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4039(7) 0.1417(7) 0.4431(4) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.4285 0.1601 0.4856 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3923(6) 0.2294(6) 0.3983(4) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.4081 0.3072 0.4110 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2923(5) 0.0539(5) 0.2525(4) 0.0325(18) Uani 1 1 d . . . . .
H7 H 0.2597 -0.0192 0.2471 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2218(6) 0.0699(6) 0.1418(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.2614 0.0521 0.1094 0.050 Uiso 1 1 calc R U . . .
H8B H 0.1894 -0.0030 0.1515 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1424(5) 0.1578(6) 0.1162(4) 0.0355(18) Uani 1 1 d . . . . .
H9 H 0.1754 0.2296 0.1042 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0757(6) 0.1917(7) 0.1650(5) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.0414 0.1223 0.1762 0.100 Uiso 1 1 calc R U . . .
H10B H 0.0264 0.2498 0.1466 0.100 Uiso 1 1 calc R U . . .
H10C H 0.1178 0.2240 0.2025 0.100 Uiso 1 1 calc R U . . .
C11 C 0.0750(8) 0.1045(8) 0.0555(5) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.1170 0.0817 0.0259 0.132 Uiso 1 1 calc R U . . .
H11B H 0.0265 0.1627 0.0362 0.132 Uiso 1 1 calc R U . . .
H11C H 0.0398 0.0361 0.0670 0.132 Uiso 1 1 calc R U . . .
C12 C 0.5503(6) 0.2389(8) 0.1257(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.5720 0.1645 0.1456 0.100 Uiso 1 1 calc R U . . .
H12B H 0.5773 0.3028 0.1535 0.100 Uiso 1 1 calc R U . . .
H12C H 0.5744 0.2456 0.0863 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3937(7) 0.3769(6) 0.0646(4) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.4082 0.3635 0.0229 0.095 Uiso 1 1 calc R U . . .
H13B H 0.4357 0.4401 0.0850 0.095 Uiso 1 1 calc R U . . .
H13C H 0.3234 0.3981 0.0609 0.095 Uiso 1 1 calc R U . . .
Pt2 Pt 0.90065(2) 0.26354(2) 0.28854(2) 0.03000(8) Uani 1 1 d . . . . .
Cl2 Cl 0.98651(15) 0.43739(15) 0.27907(11) 0.0510(6) Uani 1 1 d . . . . .
S2 S 0.99827(13) 0.23893(15) 0.38297(9) 0.0347(4) Uani 1 1 d . . . . .
N2 N 0.8149(4) 0.1163(4) 0.2880(3) 0.0267(13) Uani 1 1 d . . . . .
O3 O 0.8285(4) 0.2971(4) 0.1989(2) 0.0376(12) Uani 1 1 d . . . . .
O4 O 0.9827(4) 0.1398(4) 0.4242(3) 0.0452(14) Uani 1 1 d . . . . .
C14 C 0.8083(5) 0.2122(6) 0.1564(3) 0.0335(17) Uani 1 1 d . . . . .
C15 C 0.7878(5) 0.0944(6) 0.1717(4) 0.0350(18) Uani 1 1 d . . . . .
C16 C 0.7584(6) 0.0120(6) 0.1226(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.7411 -0.0644 0.1331 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7543(6) 0.0390(7) 0.0606(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.7375 -0.0181 0.0290 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7762(6) 0.1556(8) 0.0457(4) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.7731 0.1766 0.0033 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8019(6) 0.2394(7) 0.0921(4) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.8156 0.3164 0.0806 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7785(6) 0.0611(6) 0.2347(4) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.7423 -0.0081 0.2383 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7785(5) 0.0732(6) 0.3448(4) 0.0376(19) Uani 1 1 d . . . . .
H21A H 0.8365 0.0521 0.3774 0.045 Uiso 1 1 calc R U . . .
H21B H 0.7381 0.0022 0.3337 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7152(6) 0.1648(6) 0.3713(4) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.7601 0.2302 0.3889 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6316(6) 0.2148(7) 0.3211(4) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.6608 0.2588 0.2906 0.083 Uiso 1 1 calc R U . . .
H23B H 0.5897 0.2665 0.3408 0.083 Uiso 1 1 calc R U . . .
H23C H 0.5910 0.1512 0.3000 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6722(6) 0.1086(8) 0.4258(4) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.6216 0.0509 0.4088 0.100 Uiso 1 1 calc R U . . .
H24B H 0.6421 0.1690 0.4478 0.100 Uiso 1 1 calc R U . . .
H24C H 0.7261 0.0705 0.4549 0.100 Uiso 1 1 calc R U . . .
C25 C 1.1241(5) 0.2235(7) 0.3698(4) 0.053(2) Uani 1 1 d . . . . .
H25A H 1.1711 0.2314 0.4095 0.079 Uiso 1 1 calc R U . . .
H25B H 1.1375 0.2840 0.3408 0.079 Uiso 1 1 calc R U . . .
H25C H 1.1320 0.1468 0.3518 0.079 Uiso 1 1 calc R U . . .
C26 C 1.0056(6) 0.3691(6) 0.4311(4) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.9487 0.3712 0.4525 0.070 Uiso 1 1 calc R U . . .
H26B H 1.0043 0.4381 0.4046 0.070 Uiso 1 1 calc R U . . .
H26C H 1.0676 0.3681 0.4622 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.015(5) . ?
Pt1 O1 2.018(5) . ?
Pt1 S1 2.2035(18) . ?
Pt1 Cl1 2.3018(18) . ?
S1 O2 1.469(5) . ?
S1 C12 1.729(8) . ?
S1 C13 1.773(7) . ?
N1 C7 1.281(8) . ?
N1 C8 1.513(9) . ?
O1 C1 1.314(8) . ?
C1 C6 1.401(10) . ?
C1 C2 1.408(9) . ?
C2 C3 1.383(9) . ?
C2 C7 1.441(10) . ?
C3 C4 1.336(11) . ?
C4 C5 1.393(10) . ?
C5 C6 1.364(10) . ?
C8 C9 1.481(9) . ?
C9 C10 1.546(10) . ?
C9 C11 1.553(11) . ?
Pt2 O3 2.010(5) . ?
Pt2 N2 2.018(5) . ?
Pt2 S2 2.203(2) . ?
Pt2 Cl2 2.3009(18) . ?
S2 O4 1.463(5) . ?
S2 C25 1.771(7) . ?
S2 C26 1.784(7) . ?
N2 C20 1.308(9) . ?
N2 C21 1.473(8) . ?
O3 C14 1.312(8) . ?
C14 C19 1.395(10) . ?
C14 C15 1.407(9) . ?
C15 C16 1.401(10) . ?
C15 C20 1.425(10) . ?
C16 C17 1.350(11) . ?
C17 C18 1.397(10) . ?
C18 C19 1.365(10) . ?
C21 C22 1.513(9) . ?
C22 C23 1.505(10) . ?
C22 C24 1.532(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 O1 87.9(2) . . ?
N1 Pt1 S1 97.76(16) . . ?
O1 Pt1 S1 173.54(14) . . ?
N1 Pt1 Cl1 173.42(16) . . ?
O1 Pt1 Cl1 85.47(13) . . ?
S1 Pt1 Cl1 88.81(7) . . ?
O2 S1 C12 106.8(3) . . ?
O2 S1 C13 106.5(4) . . ?
C12 S1 C13 102.7(4) . . ?
O2 S1 Pt1 121.3(2) . . ?
C12 S1 Pt1 106.6(3) . . ?
C13 S1 Pt1 111.4(3) . . ?
C7 N1 C8 116.6(5) . . ?
C7 N1 Pt1 120.3(5) . . ?
C8 N1 Pt1 122.7(4) . . ?
C1 O1 Pt1 119.6(4) . . ?
O1 C1 C6 119.4(6) . . ?
O1 C1 C2 124.0(7) . . ?
C6 C1 C2 116.6(7) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 C7 119.3(6) . . ?
C1 C2 C7 119.9(6) . . ?
C4 C3 C2 121.8(7) . . ?
C3 C4 C5 119.1(8) . . ?
C6 C5 C4 120.6(8) . . ?
C5 C6 C1 121.4(7) . . ?
N1 C7 C2 128.9(6) . . ?
C9 C8 N1 112.7(5) . . ?
C8 C9 C10 112.6(6) . . ?
C8 C9 C11 108.2(6) . . ?
C10 C9 C11 109.8(7) . . ?
O3 Pt2 N2 88.8(2) . . ?
O3 Pt2 S2 171.98(14) . . ?
N2 Pt2 S2 98.04(17) . . ?
O3 Pt2 Cl2 85.05(14) . . ?
N2 Pt2 Cl2 173.73(17) . . ?
S2 Pt2 Cl2 88.18(7) . . ?
O4 S2 C25 105.7(3) . . ?
O4 S2 C26 106.2(3) . . ?
C25 S2 C26 102.9(3) . . ?
O4 S2 Pt2 121.3(2) . . ?
C25 S2 Pt2 106.5(3) . . ?
C26 S2 Pt2 112.5(3) . . ?
C20 N2 C21 115.7(5) . . ?
C20 N2 Pt2 120.9(5) . . ?
C21 N2 Pt2 122.9(5) . . ?
C14 O3 Pt2 121.4(4) . . ?
O3 C14 C19 119.2(6) . . ?
O3 C14 C15 123.5(6) . . ?
C19 C14 C15 117.3(7) . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 C20 118.0(6) . . ?
C14 C15 C20 121.6(6) . . ?
C17 C16 C15 122.6(7) . . ?
C16 C17 C18 117.7(8) . . ?
C19 C18 C17 121.3(8) . . ?
C18 C19 C14 121.5(7) . . ?
N2 C20 C15 127.7(6) . . ?
N2 C21 C22 112.4(5) . . ?
C23 C22 C21 112.5(7) . . ?
C23 C22 C24 111.1(7) . . ?
C21 C22 C24 108.7(6) . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.171

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1016409'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Pt-ONN
_chemical_name_common            C-3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Cl N2 O Pt'
_chemical_formula_weight         435.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.719(4)
_cell_length_b                   12.484(5)
_cell_length_c                   19.494(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2608.5(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    882
_cell_measurement_theta_min      3.264
_cell_measurement_theta_max      27.079

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.948
_shelx_estimated_absorpt_T_min   0.097
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10020
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             2300
_reflns_number_gt                1901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1986P)²+25.2748P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2300
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2653
_refine_ls_wR_factor_gt          0.2390
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.71474(5) 0.68775(4) 0.40139(3) 0.0333(5) Uani 1 1 d . . . . .
Cl1 Cl 0.8992(4) 0.6632(4) 0.3417(2) 0.0541(11) Uani 1 1 d . . . . .
O1 O 0.7815(9) 0.5700(9) 0.4578(7) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.5621(11) 0.6983(9) 0.4585(7) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.6686(16) 0.8079(10) 0.3314(9) 0.048(4) Uani 1 1 d . . . . .
C1 C 0.7422(16) 0.5384(12) 0.5183(9) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.6328(14) 0.5764(11) 0.5497(8) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.6025(19) 0.5379(15) 0.6143(10) 0.056(5) Uani 1 1 d . . . . .
H3 H 0.5288 0.5610 0.6347 0.068 Uiso 1 1 calc R U . . .
C4 C 0.677(2) 0.4670(14) 0.6493(10) 0.055(4) Uani 1 1 d . . . . .
H4 H 0.6556 0.4441 0.6931 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7832(19) 0.4306(17) 0.6184(14) 0.063(6) Uani 1 1 d . . . . .
H5 H 0.8338 0.3818 0.6413 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8163(19) 0.4650(13) 0.5545(10) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.8892 0.4393 0.5346 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5490(14) 0.6487(13) 0.5153(8) 0.045(3) Uani 1 1 d . . . . .
H7 H 0.4738 0.6610 0.5378 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4505(15) 0.7653(14) 0.4415(10) 0.054(4) Uani 1 1 d . . . . .
H8A H 0.4512 0.8291 0.4699 0.065 Uiso 1 1 calc R U . . .
H8B H 0.3755 0.7253 0.4524 0.065 Uiso 1 1 calc R U . . .
C9 C 0.446(2) 0.7985(13) 0.3666(13) 0.063(6) Uani 1 1 d . . . . .
H9A H 0.4479 0.7349 0.3380 0.076 Uiso 1 1 calc R U . . .
H9B H 0.3683 0.8358 0.3577 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5515(16) 0.8687(13) 0.3479(11) 0.056(4) Uani 1 1 d . . . . .
H10A H 0.5681 0.9172 0.3857 0.067 Uiso 1 1 calc R U . . .
H10B H 0.5280 0.9116 0.3085 0.067 Uiso 1 1 calc R U . . .
C11 C 0.656(2) 0.7557(17) 0.2628(10) 0.064(5) Uani 1 1 d . . . . .
H11A H 0.6492 0.8097 0.2280 0.096 Uiso 1 1 calc R U . . .
H11B H 0.5819 0.7120 0.2624 0.096 Uiso 1 1 calc R U . . .
H11C H 0.7274 0.7117 0.2541 0.096 Uiso 1 1 calc R U . . .
C12 C 0.761(2) 0.8899(14) 0.3280(9) 0.054(4) Uani 1 1 d . . . . .
H12A H 0.7242 0.9551 0.3118 0.081 Uiso 1 1 calc R U . . .
H12B H 0.8265 0.8683 0.2971 0.081 Uiso 1 1 calc R U . . .
H12C H 0.7960 0.9014 0.3728 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 1.970(12) . ?
Pt1 N1 1.983(13) . ?
Pt1 N2 2.088(15) . ?
Pt1 Cl1 2.315(4) . ?
O1 C1 1.31(2) . ?
N1 C7 1.28(2) . ?
N1 C8 1.498(18) . ?
N2 C12 1.43(2) . ?
N2 C11 1.49(2) . ?
N2 C10 1.50(2) . ?
C1 C6 1.40(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.39(2) . ?
C2 C7 1.44(2) . ?
C3 C4 1.37(3) . ?
C4 C5 1.36(3) . ?
C5 C6 1.36(3) . ?
C8 C9 1.52(3) . ?
C9 C10 1.48(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
O1 Pt1 N1 92.1(5) . . ?
O1 Pt1 N2 170.7(6) . . ?
N1 Pt1 N2 97.1(6) . . ?
O1 Pt1 Cl1 82.6(4) . . ?
N1 Pt1 Cl1 174.7(4) . . ?
N2 Pt1 Cl1 88.2(5) . . ?
C1 O1 Pt1 127.5(10) . . ?
C7 N1 C8 112.0(13) . . ?
C7 N1 Pt1 123.1(10) . . ?
C8 N1 Pt1 124.9(11) . . ?
C12 N2 C11 109.7(16) . . ?
C12 N2 C10 103.3(13) . . ?
C11 N2 C10 109.6(15) . . ?
C12 N2 Pt1 112.3(12) . . ?
C11 N2 Pt1 107.1(10) . . ?
C10 N2 Pt1 114.8(13) . . ?
O1 C1 C6 117.8(16) . . ?
O1 C1 C2 123.8(14) . . ?
C6 C1 C2 118.4(17) . . ?
C3 C2 C1 118.3(16) . . ?
C3 C2 C7 119.6(15) . . ?
C1 C2 C7 122.0(15) . . ?
C4 C3 C2 122.5(17) . . ?
C5 C4 C3 118.7(19) . . ?
C6 C5 C4 121(2) . . ?
C5 C6 C1 121.2(18) . . ?
N1 C7 C2 129.7(13) . . ?
N1 C8 C9 113.0(15) . . ?
C10 C9 C8 112.1(17) . . ?
C9 C10 N2 113.2(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C6 -169.3(12) . . . . ?
Pt1 O1 C1 C2 9(2) . . . . ?
O1 C1 C2 C3 -179.0(16) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
O1 C1 C2 C7 5(2) . . . . ?
C6 C1 C2 C7 -177.6(15) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C7 C2 C3 C4 178.5(17) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
O1 C1 C6 C5 178.3(18) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
C8 N1 C7 C2 179.6(15) . . . . ?
Pt1 N1 C7 C2 -1(2) . . . . ?
C3 C2 C7 N1 175.0(17) . . . . ?
C1 C2 C7 N1 -9(3) . . . . ?
C7 N1 C8 C9 -163.1(14) . . . . ?
Pt1 N1 C8 C9 17.7(19) . . . . ?
N1 C8 C9 C10 -64.2(19) . . . . ?
C8 C9 C10 N2 83(2) . . . . ?
C12 N2 C10 C9 -169.4(17) . . . . ?
C11 N2 C10 C9 74(2) . . . . ?
Pt1 N2 C10 C9 -47(2) . . . . ?

_refine_diff_density_max         4.859
_refine_diff_density_min         -6.080
_refine_diff_density_rms         0.560

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_mo_40925a
_database_code_depnum_ccdc_archive 'CCDC 1026340'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        C-1-trans
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H20 Cl N O2 Pt S'
_chemical_formula_weight         484.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.0909(18)
_cell_length_b                   11.667(2)
_cell_length_c                   15.142(3)
_cell_angle_alpha                71.177(3)
_cell_angle_beta                 72.413(3)
_cell_angle_gamma                79.211(3)
_cell_volume                     1600.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6037
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    9.061
_shelx_estimated_absorpt_T_min   0.193
_shelx_estimated_absorpt_T_max   0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11457
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.471
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7141
_reflns_number_gt                5794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0744P)²+0.6569P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7141
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.88916(3) 0.78230(2) 0.11035(2) 0.02402(10) Uani 1 1 d . . . . .
Cl1 Cl 0.8358(3) 0.7741(2) 0.27051(16) 0.0523(6) Uani 1 1 d . . . . .
N1 N 0.8214(6) 0.9627(6) 0.0690(5) 0.0267(13) Uani 1 1 d . . . . .
O1 O 0.9339(8) 0.7689(6) -0.0217(4) 0.0479(16) Uani 1 1 d . . . . .
O2 O 0.8592(6) 0.5015(5) 0.1640(4) 0.0338(12) Uani 1 1 d . . . . .
S1 S 0.96488(19) 0.58385(17) 0.14685(14) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.9151(10) 0.8548(8) -0.1030(7) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.9604(11) 0.8202(10) -0.1889(6) 0.048(2) Uani 1 1 d . . . . .
H2 H 1.0004 0.7410 -0.1903 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9426(15) 0.9089(11) -0.2703(7) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.9650 0.8862 -0.3276 0.083 Uiso 1 1 calc R U . . .
C4 C 0.8954(11) 1.0274(12) -0.2755(7) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.8955 1.0852 -0.3354 0.077 Uiso 1 1 calc R U . . .
C5 C 0.8491(9) 1.0597(9) -0.1944(7) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.8063 1.1391 -0.1968 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8626(8) 0.9759(8) -0.1012(6) 0.0310(17) Uani 1 1 d . . . . .
C7 C 0.8193(8) 1.0208(7) -0.0184(6) 0.0352(18) Uani 1 1 d . . . . .
H7 H 0.7850 1.1034 -0.0294 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7679(8) 1.0338(7) 0.1412(6) 0.0304(17) Uani 1 1 d . . . . .
H8A H 0.7749 1.1204 0.1072 0.037 Uiso 1 1 calc R U . . .
H8B H 0.8279 1.0097 0.1858 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6193(9) 1.0167(8) 0.1989(6) 0.0364(19) Uani 1 1 d . . . . .
H9 H 0.6080 0.9286 0.2226 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5162(10) 1.0796(9) 0.1415(7) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.4224 1.0655 0.1818 0.074 Uiso 1 1 calc R U . . .
H10B H 0.5339 1.0480 0.0866 0.074 Uiso 1 1 calc R U . . .
H10C H 0.5253 1.1663 0.1186 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5923(10) 1.0647(9) 0.2847(7) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.6152 1.1481 0.2626 0.074 Uiso 1 1 calc R U . . .
H11B H 0.6498 1.0151 0.3270 0.074 Uiso 1 1 calc R U . . .
H11C H 0.4945 1.0618 0.3198 0.074 Uiso 1 1 calc R U . . .
C12 C 1.1125(8) 0.5538(8) 0.0533(7) 0.040(2) Uani 1 1 d . . . . .
H12A H 1.1441 0.4676 0.0699 0.060 Uiso 1 1 calc R U . . .
H12B H 1.1873 0.6001 0.0465 0.060 Uiso 1 1 calc R U . . .
H12C H 1.0862 0.5774 -0.0071 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0384(10) 0.5332(9) 0.2466(7) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.9699 0.5495 0.3029 0.064 Uiso 1 1 calc R U . . .
H13B H 1.1196 0.5759 0.2321 0.064 Uiso 1 1 calc R U . . .
H13C H 1.0662 0.4464 0.2595 0.064 Uiso 1 1 calc R U . . .
Pt2 Pt 0.38884(3) 0.51691(2) 0.28863(2) 0.02487(10) Uani 1 1 d . . . . .
Cl2 Cl 0.3916(3) 0.36773(18) 0.21869(16) 0.0431(5) Uani 1 1 d . . . . .
N2 N 0.3343(7) 0.4049(6) 0.4257(5) 0.0300(14) Uani 1 1 d . . . . .
O3 O 0.3860(7) 0.6609(5) 0.3339(4) 0.0389(14) Uani 1 1 d . . . . .
O4 O 0.3378(6) 0.6855(5) 0.0873(4) 0.0389(14) Uani 1 1 d . . . . .
S2 S 0.44907(19) 0.64138(17) 0.13919(14) 0.0283(4) Uani 1 1 d . . . . .
C14 C 0.3608(8) 0.6630(7) 0.4245(6) 0.0345(18) Uani 1 1 d . . . . .
C15 C 0.3663(10) 0.7756(8) 0.4378(7) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.3917 0.8427 0.3837 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3365(10) 0.7880(9) 0.5248(8) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.3333 0.8660 0.5313 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3087(10) 0.6885(9) 0.6099(7) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.2916 0.6990 0.6715 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3077(9) 0.5760(8) 0.5986(6) 0.0376(19) Uani 1 1 d . . . . .
H18 H 0.2915 0.5081 0.6534 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3306(7) 0.5613(8) 0.5061(6) 0.0300(16) Uani 1 1 d . . . . .
C20 C 0.3249(7) 0.4424(7) 0.4999(5) 0.0266(15) Uani 1 1 d . . . . .
H20 H 0.3123 0.3812 0.5592 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3109(9) 0.2765(7) 0.4498(6) 0.0324(17) Uani 1 1 d . . . . .
H21A H 0.3192 0.2352 0.5157 0.039 Uiso 1 1 calc R U . . .
H21B H 0.3845 0.2381 0.4061 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1737(9) 0.2581(7) 0.4432(6) 0.0328(17) Uani 1 1 d . . . . .
H22 H 0.1732 0.2854 0.3742 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0477(9) 0.3263(10) 0.4988(8) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.0443 0.2982 0.5671 0.080 Uiso 1 1 calc R U . . .
H23B H -0.0376 0.3107 0.4896 0.080 Uiso 1 1 calc R U . . .
H23C H 0.0570 0.4129 0.4748 0.080 Uiso 1 1 calc R U . . .
C24 C 0.1616(11) 0.1174(8) 0.4817(8) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.2466 0.0749 0.4514 0.076 Uiso 1 1 calc R U . . .
H24B H 0.0826 0.0994 0.4662 0.076 Uiso 1 1 calc R U . . .
H24C H 0.1481 0.0909 0.5512 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5941(10) 0.5743(10) 0.0650(7) 0.056(3) Uani 1 1 d . . . . .
H25A H 0.5688 0.5012 0.0593 0.084 Uiso 1 1 calc R U . . .
H25B H 0.6723 0.5535 0.0938 0.084 Uiso 1 1 calc R U . . .
H25C H 0.6201 0.6315 0.0013 0.084 Uiso 1 1 calc R U . . .
C26 C 0.5225(10) 0.7659(9) 0.1368(6) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.5157 0.8313 0.0789 0.068 Uiso 1 1 calc R U . . .
H26B H 0.6200 0.7429 0.1369 0.068 Uiso 1 1 calc R U . . .
H26C H 0.4728 0.7931 0.1934 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 1.963(6) . ?
Pt1 N1 2.039(6) . ?
Pt1 S1 2.2399(19) . ?
Pt1 Cl1 2.294(2) . ?
N1 C7 1.282(10) . ?
N1 C8 1.495(10) . ?
O1 C1 1.353(10) . ?
O2 S1 1.478(6) . ?
S1 C13 1.765(9) . ?
S1 C12 1.788(8) . ?
C1 C2 1.406(13) . ?
C1 C6 1.419(12) . ?
C2 C3 1.365(14) . ?
C3 C4 1.361(18) . ?
C4 C5 1.325(16) . ?
C5 C6 1.463(11) . ?
C6 C7 1.429(12) . ?
C8 C9 1.504(11) . ?
C9 C10 1.492(14) . ?
C9 C11 1.508(12) . ?
Pt2 O3 2.002(6) . ?
Pt2 N2 2.037(7) . ?
Pt2 S2 2.2311(19) . ?
Pt2 Cl2 2.303(2) . ?
N2 C20 1.303(10) . ?
N2 C21 1.471(10) . ?
O3 C14 1.325(10) . ?
O4 S2 1.483(6) . ?
S2 C26 1.736(9) . ?
S2 C25 1.778(9) . ?
C14 C15 1.406(11) . ?
C14 C19 1.410(11) . ?
C15 C16 1.308(13) . ?
C16 C17 1.424(14) . ?
C17 C18 1.379(13) . ?
C18 C19 1.412(11) . ?
C19 C20 1.433(11) . ?
C21 C22 1.478(12) . ?
C22 C23 1.538(13) . ?
C22 C24 1.569(12) . ?

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 N1 92.7(3) . . ?
O1 Pt1 S1 83.96(18) . . ?
N1 Pt1 S1 176.61(19) . . ?
O1 Pt1 Cl1 173.39(19) . . ?
N1 Pt1 Cl1 93.5(2) . . ?
S1 Pt1 Cl1 89.87(8) . . ?
C7 N1 C8 116.4(7) . . ?
C7 N1 Pt1 122.8(6) . . ?
C8 N1 Pt1 120.8(5) . . ?
C1 O1 Pt1 129.0(6) . . ?
O2 S1 C13 107.7(4) . . ?
O2 S1 C12 108.4(4) . . ?
C13 S1 C12 100.5(5) . . ?
O2 S1 Pt1 114.9(2) . . ?
C13 S1 Pt1 113.9(3) . . ?
C12 S1 Pt1 110.3(3) . . ?
O1 C1 C2 116.7(8) . . ?
O1 C1 C6 120.5(8) . . ?
C2 C1 C6 122.5(8) . . ?
C3 C2 C1 115.6(10) . . ?
C4 C3 C2 125.6(10) . . ?
C5 C4 C3 118.7(9) . . ?
C4 C5 C6 122.1(9) . . ?
C1 C6 C7 126.6(7) . . ?
C1 C6 C5 114.8(8) . . ?
C7 C6 C5 118.5(8) . . ?
N1 C7 C6 128.3(8) . . ?
N1 C8 C9 113.9(7) . . ?
C10 C9 C8 112.8(7) . . ?
C10 C9 C11 110.0(7) . . ?
C8 C9 C11 107.9(8) . . ?
O3 Pt2 N2 93.1(2) . . ?
O3 Pt2 S2 86.21(17) . . ?
N2 Pt2 S2 179.27(19) . . ?
O3 Pt2 Cl2 173.08(17) . . ?
N2 Pt2 Cl2 93.58(19) . . ?
S2 Pt2 Cl2 87.14(8) . . ?
C20 N2 C21 114.6(7) . . ?
C20 N2 Pt2 120.9(5) . . ?
C21 N2 Pt2 124.4(5) . . ?
C14 O3 Pt2 126.9(5) . . ?
O4 S2 C26 108.8(4) . . ?
O4 S2 C25 107.9(5) . . ?
C26 S2 C25 99.5(5) . . ?
O4 S2 Pt2 116.5(2) . . ?
C26 S2 Pt2 111.5(3) . . ?
C25 S2 Pt2 111.3(4) . . ?
O3 C14 C15 116.2(7) . . ?
O3 C14 C19 124.6(7) . . ?
C15 C14 C19 119.2(8) . . ?
C16 C15 C14 120.6(9) . . ?
C15 C16 C17 122.9(9) . . ?
C18 C17 C16 117.5(9) . . ?
C17 C18 C19 121.0(9) . . ?
C14 C19 C18 118.7(8) . . ?
C14 C19 C20 123.3(7) . . ?
C18 C19 C20 118.0(7) . . ?
N2 C20 C19 130.7(7) . . ?
N2 C21 C22 114.1(6) . . ?
C21 C22 C23 114.8(7) . . ?
C21 C22 C24 106.7(7) . . ?
C23 C22 C24 110.4(7) . . ?

_refine_diff_density_max         2.143
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.259

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 'slow evaporation of DCM'
