# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_weizzh_190701_2
_database_code_depnum_ccdc_archive 'CCDC 2033526'
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-08-13
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H14 Cl N O2 Pt S'
_chemical_formula_sum            'C15 H14 Cl N O2 Pt S'
_chemical_formula_weight         502.87
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1'
8 'x+1/2, -y+1/2, z+1'

_cell_length_a                   21.4385(4)
_cell_length_b                   16.0457(3)
_cell_length_c                   17.8853(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6152.47(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    15083
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2390
_cell_measurement_theta_min      3.4130
_exptl_absorpt_coefficient_mu    19.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3807
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26871
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.44
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9563
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 117.00   0.50    0.30    --   46.12  65.00 -55.00  178
  2  ω    -95.00 -66.00   0.50    1.20    -- -100.00 103.00  33.00   58
  3  ω   -112.00 -49.00   0.50    1.20    -- -100.00  61.00 157.00  126
  4  ω    131.00 157.00   0.50    1.20    --  105.44  65.00 -55.00   52
  5  ω   -116.00 -78.00   0.50    0.30    --  -46.12-125.00 -90.00   76
  6  ω   -116.00 -90.00   0.50    0.30    --  -46.12-125.00-180.00   52
  7  ω     38.00  85.00   0.50    0.30    --   46.12-125.00   0.00   94
  8  ω   -118.00 -24.00   0.50    1.20    -- -100.00  15.00 -60.00  188
  9  ω     45.00  95.00   0.50    1.20    --  105.44 -94.00-180.00  100
 10  ω     35.00  93.00   0.50    1.20    --  105.44 -94.00 -60.00  116
 11  ω    142.00 177.00   0.50    1.20    --  107.00  61.00 157.00   70
 12  ω    -98.00 -72.00   0.50    0.30    --  -46.37-125.00-180.00   52
 13  ω   -111.00 -85.00   0.50    0.30    --  -46.37-125.00-120.00   52
 14  ω   -108.00 -71.00   0.50    0.30    --  -46.37-125.00  90.00   74
 15  ω     97.00 123.00   0.50    1.20    --  107.00 -30.00 150.00   52
 16  ω    105.00 144.00   0.50    1.20    --  107.00  45.00  60.00   78
 17  ω    147.00 175.00   0.50    1.20    --  107.00  45.00  60.00   56
 18  ω     83.00 122.00   0.50    1.20    --  107.00 -45.00-120.00   78
 19  ω     52.00  79.00   0.50    1.20    --  107.00 -45.00-120.00   54
 20  ω     34.00  81.00   0.50    1.20    --  107.00 -94.00  90.00   94
 21  ω     39.00  82.00   0.50    1.20    --  107.00 -30.00 150.00   86
 22  ω     90.00 120.00   0.50    1.20    --  107.00  61.00-180.00   60
 23  ω    135.00 178.00   0.50    1.20    --  107.00  61.00-180.00   86
 24  ω    124.00 160.00   0.50    1.20    --  107.00  45.00  90.00   72
 25  ω     23.00 118.00   0.50    0.30    --   46.37  77.00  30.00  190
 26  ω     30.00 118.00   0.50    0.30    --   46.37  57.00 -90.00  176
 27  ω     15.00  95.00   0.50    0.30    --   46.37-125.00-180.00  160
 28  ω     30.00 118.00   0.50    0.30    --   46.37  57.00 120.00  176
 29  ω     30.00 108.00   0.50    0.30    --   46.37  57.00-150.00  156
 30  ω     23.00 118.00   0.50    0.30    --   46.37  77.00 150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0015720000
_diffrn_orient_matrix_UB_12      -0.0356088000
_diffrn_orient_matrix_UB_13      -0.0654203000
_diffrn_orient_matrix_UB_21      0.0689944000
_diffrn_orient_matrix_UB_22      -0.0541434000
_diffrn_orient_matrix_UB_23      0.0213469000
_diffrn_orient_matrix_UB_31      -0.0667980000
_diffrn_orient_matrix_UB_32      -0.0567526000
_diffrn_orient_matrix_UB_33      0.0205907000
_diffrn_oxdiff_digest_frames     
;
0177f3dfa985093ad9bffb9d81b32ead7901040cb69
;
_diffrn_oxdiff_digest_hkl        
;
01d92a000d65da2ef02f1eabb6a73415f2c0aa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5110
_reflns_number_total             5386
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.904
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.232
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0880P)²+79.0257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1375
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.332413(17) 0.58428(2) 0.41602(3) 0.03381(9) Uani 1 1 d . . .
Cl Cl 0.40851(12) 0.49755(15) 0.46634(15) 0.0443(6) Uani 1 1 d . . .
S S 0.40535(13) 0.61989(15) 0.33400(14) 0.0380(5) Uani 1 1 d . . .
O4 O 0.2710(4) 0.6533(5) 0.3609(4) 0.0463(18) Uani 1 1 d . . .
O5 O 0.4262(4) 0.5554(4) 0.2816(4) 0.0441(18) Uani 1 1 d . . .
N3 N 0.2539(4) 0.5612(5) 0.4802(5) 0.0335(18) Uani 1 1 d . . .
C C 0.1896(6) 0.4934(6) 0.5753(5) 0.043(2) Uani 1 1 d . . .
C1C C 0.2099(6) 0.6345(6) 0.3808(6) 0.044(3) Uani 1 1 d . . .
C1E C 0.2355(6) 0.4271(6) 0.6808(6) 0.044(3) Uani 1 1 d . . .
H1E H 0.2320 0.3968 0.7249 0.052 Uiso 1 1 calc R . .
C1F C 0.2955(6) 0.4542(7) 0.6556(6) 0.051(3) Uani 1 1 d . . .
H1F H 0.3306 0.4414 0.6839 0.061 Uiso 1 1 calc R . .
C1I C 0.4697(5) 0.6601(7) 0.3847(7) 0.047(3) Uani 1 1 d . . .
H1IA H 0.4557 0.7038 0.4173 0.070 Uiso 1 1 calc R . .
H1IB H 0.5001 0.6819 0.3505 0.070 Uiso 1 1 calc R . .
H1IC H 0.4882 0.6163 0.4139 0.070 Uiso 1 1 calc R . .
C2 C 0.2029(5) 0.5846(5) 0.4435(6) 0.035(2) Uani 1 1 d . . .
C6 C 0.2480(5) 0.5169(6) 0.5473(6) 0.035(2) Uani 1 1 d . . .
C9 C 0.1405(5) 0.5642(6) 0.4719(7) 0.041(3) Uani 1 1 d . . .
C10 C 0.1353(5) 0.5178(7) 0.5339(7) 0.043(3) Uani 1 1 d . . .
H10 H 0.0960 0.5013 0.5502 0.052 Uiso 1 1 calc R . .
C11 C 0.3778(6) 0.7067(6) 0.2832(7) 0.043(3) Uani 1 1 d . . .
H11A H 0.3416 0.6909 0.2550 0.064 Uiso 1 1 calc R . .
H11B H 0.4098 0.7257 0.2497 0.064 Uiso 1 1 calc R . .
H11C H 0.3671 0.7507 0.3173 0.064 Uiso 1 1 calc R . .
C15 C 0.0875(5) 0.5960(7) 0.4272(7) 0.051(3) Uani 1 1 d . . .
H15 H 0.0466 0.5838 0.4408 0.062 Uiso 1 1 calc R . .
C16 C 0.1859(6) 0.4449(7) 0.6424(7) 0.047(3) Uani 1 1 d . . .
H16 H 0.1472 0.4257 0.6586 0.056 Uiso 1 1 calc R . .
C17 C 0.3023(6) 0.4987(6) 0.5904(7) 0.046(3) Uani 1 1 d . . .
H17 H 0.3414 0.5165 0.5747 0.055 Uiso 1 1 calc R . .
C18 C 0.0995(6) 0.6427(8) 0.3669(7) 0.056(3) Uani 1 1 d . . .
H18 H 0.0660 0.6630 0.3394 0.067 Uiso 1 1 calc R . .
C19 C 0.1590(6) 0.6621(7) 0.3435(7) 0.048(3) Uani 1 1 d . . .
H19 H 0.1643 0.6949 0.3011 0.057 Uiso 1 1 calc R . .
Pt2 Pt 0.386756(19) 0.75159(2) 0.58529(3) 0.03650(10) Uani 1 1 d . . .
Cl1 Cl 0.48089(13) 0.8122(3) 0.55017(19) 0.0664(9) Uani 1 1 d . . .
S1 S 0.44407(13) 0.69170(15) 0.67244(16) 0.0423(6) Uani 1 1 d . . .
O3 O 0.3097(3) 0.7026(5) 0.6293(5) 0.0463(19) Uani 1 1 d . . .
O7 O 0.4798(4) 0.7444(4) 0.7222(5) 0.046(2) Uani 1 1 d . . .
N4 N 0.3238(4) 0.7995(5) 0.5069(5) 0.0334(19) Uani 1 1 d . . .
C1 C 0.3955(7) 0.6273(7) 0.7293(8) 0.066(4) Uani 1 1 d . . .
H1A H 0.3531 0.6462 0.7260 0.099 Uiso 1 1 calc R . .
H1B H 0.4092 0.6304 0.7804 0.099 Uiso 1 1 calc R . .
H1C H 0.3981 0.5707 0.7123 0.099 Uiso 1 1 calc R . .
C1A C 0.3436(7) 0.9332(8) 0.3116(8) 0.058(3) Uani 1 1 d . . .
H1AA H 0.3484 0.9625 0.2671 0.070 Uiso 1 1 calc R . .
C1B C 0.2077(5) 0.8053(6) 0.4929(7) 0.042(3) Uani 1 1 d . . .
C1D C 0.2643(5) 0.7794(6) 0.5314(6) 0.044(3) Uani 1 1 d . . .
C1G C 0.1990(6) 0.7078(6) 0.6203(7) 0.050(3) Uani 1 1 d . . .
H1G H 0.1955 0.6733 0.6619 0.060 Uiso 1 1 calc R . .
C1H C 0.3976(7) 0.9087(7) 0.3510(6) 0.047(3) Uani 1 1 d . . .
H1H H 0.4372 0.9222 0.3336 0.056 Uiso 1 1 calc R . .
C1J C 0.4940(7) 0.6184(8) 0.6307(7) 0.061(3) Uani 1 1 d . . .
H1JA H 0.4704 0.5832 0.5978 0.092 Uiso 1 1 calc R . .
H1JB H 0.5133 0.5851 0.6688 0.092 Uiso 1 1 calc R . .
H1JC H 0.5256 0.6470 0.6026 0.092 Uiso 1 1 calc R . .
C3 C 0.2592(4) 0.7327(6) 0.5958(6) 0.032(2) Uani 1 1 d . . .
C4 C 0.3896(5) 0.8644(5) 0.4156(8) 0.047(3) Uani 1 1 d . . .
H4 H 0.4249 0.8475 0.4419 0.057 Uiso 1 1 calc R . .
C5 C 0.3317(5) 0.8433(6) 0.4439(6) 0.037(2) Uani 1 1 d . . .
C7 C 0.2784(6) 0.8706(7) 0.4024(6) 0.048(3) Uani 1 1 d . . .
C8 C 0.1466(4) 0.7330(7) 0.5846(10) 0.048(3) Uani 1 1 d . . .
H8 H 0.1079 0.7180 0.6037 0.057 Uiso 1 1 calc R . .
C12 C 0.2180(5) 0.8502(6) 0.4278(6) 0.039(2) Uani 1 1 d . . .
H12 H 0.1838 0.8675 0.3998 0.047 Uiso 1 1 calc R . .
C13 C 0.1496(6) 0.7803(7) 0.5209(7) 0.047(3) Uani 1 1 d . . .
H13 H 0.1132 0.7958 0.4963 0.056 Uiso 1 1 calc R . .
C14 C 0.2883(7) 0.9170(6) 0.3344(7) 0.051(3) Uani 1 1 d . . .
H14 H 0.2541 0.9353 0.3068 0.061 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 Cl 2.325(3) . ?
Pt1 S 2.219(3) . ?
Pt1 O4 1.984(8) . ?
Pt1 N3 2.072(8) . ?
S O5 1.466(7) . ?
S C1I 1.773(11) . ?
S C11 1.764(11) . ?
O4 C1C 1.391(15) . ?
N3 C2 1.330(13) . ?
N3 C6 1.400(13) . ?
C C6 1.400(15) . ?
C C10 1.434(16) . ?
C C16 1.433(15) . ?
C1C C2 1.386(15) . ?
C1C C19 1.353(16) . ?
C1E H1E 0.9300 . ?
C1E C1F 1.430(18) . ?
C1E C16 1.299(18) . ?
C1F H1F 0.9300 . ?
C1F C17 1.376(16) . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C2 C9 1.467(15) . ?
C6 C17 1.426(16) . ?
C9 C10 1.339(17) . ?
C9 C15 1.480(17) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C18 1.338(19) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.378(19) . ?
C19 H19 0.9300 . ?
Pt2 Cl1 2.327(3) . ?
Pt2 S1 2.205(3) . ?
Pt2 O3 1.991(7) . ?
Pt2 N4 2.093(8) . ?
S1 O7 1.447(8) . ?
S1 C1 1.785(14) . ?
S1 C1J 1.756(13) . ?
O3 C3 1.328(12) . ?
N4 C1D 1.387(15) . ?
N4 C5 1.339(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1A H1AA 0.9300 . ?
C1A C1H 1.41(2) . ?
C1A C14 1.28(2) . ?
C1B C1D 1.455(15) . ?
C1B C12 1.387(16) . ?
C1B C13 1.401(17) . ?
C1D C3 1.380(15) . ?
C1G H1G 0.9300 . ?
C1G C3 1.418(15) . ?
C1G C8 1.355(18) . ?
C1H H1H 0.9300 . ?
C1H C4 1.368(18) . ?
C1J H1JA 0.9600 . ?
C1J H1JB 0.9600 . ?
C1J H1JC 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(16) . ?
C5 C7 1.430(15) . ?
C7 C12 1.411(16) . ?
C7 C14 1.442(17) . ?
C8 H8 0.9300 . ?
C8 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

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
S Pt1 Cl 85.16(9) . . ?
O4 Pt1 Cl 172.9(2) . . ?
O4 Pt1 S 89.7(2) . . ?
O4 Pt1 N3 80.6(3) . . ?
N3 Pt1 Cl 104.4(2) . . ?
N3 Pt1 S 170.2(2) . . ?
O5 S Pt1 117.1(3) . . ?
O5 S C1I 110.3(5) . . ?
O5 S C11 109.3(5) . . ?
C1I S Pt1 107.7(4) . . ?
C11 S Pt1 107.9(4) . . ?
C11 S C1I 103.7(6) . . ?
C1C O4 Pt1 112.1(6) . . ?
C2 N3 Pt1 110.1(7) . . ?
C2 N3 C6 119.5(9) . . ?
C6 N3 Pt1 129.7(7) . . ?
C6 C C10 117.9(9) . . ?
C6 C C16 119.7(10) . . ?
C16 C C10 122.4(11) . . ?
C2 C1C O4 115.8(9) . . ?
C19 C1C O4 124.2(10) . . ?
C19 C1C C2 120.0(11) . . ?
C1F C1E H1E 119.9 . . ?
C16 C1E H1E 119.9 . . ?
C16 C1E C1F 120.2(10) . . ?
C1E C1F H1F 119.3 . . ?
C17 C1F C1E 121.3(11) . . ?
C17 C1F H1F 119.3 . . ?
S C1I H1IA 109.5 . . ?
S C1I H1IB 109.5 . . ?
S C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
N3 C2 C1C 118.3(10) . . ?
N3 C2 C9 121.0(10) . . ?
C1C C2 C9 120.5(10) . . ?
N3 C6 C 121.6(9) . . ?
N3 C6 C17 119.5(9) . . ?
C C6 C17 118.8(9) . . ?
C2 C9 C15 115.8(10) . . ?
C10 C9 C2 119.1(10) . . ?
C10 C9 C15 125.1(10) . . ?
C C10 H10 119.6 . . ?
C9 C10 C 120.8(10) . . ?
C9 C10 H10 119.6 . . ?
S C11 H11A 109.5 . . ?
S C11 H11B 109.5 . . ?
S C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C15 H15 120.7 . . ?
C18 C15 C9 118.7(11) . . ?
C18 C15 H15 120.7 . . ?
C C16 H16 119.4 . . ?
C1E C16 C 121.2(11) . . ?
C1E C16 H16 119.4 . . ?
C1F C17 C6 118.6(11) . . ?
C1F C17 H17 120.7 . . ?
C6 C17 H17 120.7 . . ?
C15 C18 H18 118.3 . . ?
C15 C18 C19 123.4(12) . . ?
C19 C18 H18 118.3 . . ?
C1C C19 C18 121.4(12) . . ?
C1C C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
S1 Pt2 Cl1 83.66(11) . . ?
O3 Pt2 Cl1 172.4(3) . . ?
O3 Pt2 S1 90.6(2) . . ?
O3 Pt2 N4 82.8(3) . . ?
N4 Pt2 Cl1 103.0(2) . . ?
N4 Pt2 S1 173.3(2) . . ?
O7 S1 Pt2 118.3(3) . . ?
O7 S1 C1 107.2(6) . . ?
O7 S1 C1J 109.3(6) . . ?
C1 S1 Pt2 109.3(4) . . ?
C1J S1 Pt2 109.3(4) . . ?
C1J S1 C1 102.2(7) . . ?
C3 O3 Pt2 110.8(6) . . ?
C1D N4 Pt2 107.2(6) . . ?
C5 N4 Pt2 132.5(7) . . ?
C5 N4 C1D 120.3(8) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1H C1A H1AA 118.5 . . ?
C14 C1A H1AA 118.5 . . ?
C14 C1A C1H 123.0(13) . . ?
C12 C1B C1D 114.4(10) . . ?
C12 C1B C13 126.1(10) . . ?
C13 C1B C1D 119.4(11) . . ?
N4 C1D C1B 123.4(10) . . ?
C3 C1D N4 117.6(9) . . ?
C3 C1D C1B 119.0(10) . . ?
C3 C1G H1G 119.2 . . ?
C8 C1G H1G 119.2 . . ?
C8 C1G C3 121.6(11) . . ?
C1A C1H H1H 121.2 . . ?
C4 C1H C1A 117.7(12) . . ?
C4 C1H H1H 121.2 . . ?
S1 C1J H1JA 109.5 . . ?
S1 C1J H1JB 109.5 . . ?
S1 C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
O3 C3 C1D 120.6(8) . . ?
O3 C3 C1G 120.0(9) . . ?
C1D C3 C1G 118.9(9) . . ?
C1H C4 H4 118.4 . . ?
C1H C4 C5 123.2(11) . . ?
C5 C4 H4 118.4 . . ?
N4 C5 C4 123.3(10) . . ?
N4 C5 C7 119.7(10) . . ?
C4 C5 C7 117.0(10) . . ?
C5 C7 C14 118.6(11) . . ?
C12 C7 C5 119.7(10) . . ?
C12 C7 C14 121.7(11) . . ?
C1G C8 H8 119.4 . . ?
C1G C8 C13 121.2(11) . . ?
C13 C8 H8 119.4 . . ?
C1B C12 C7 122.4(9) . . ?
C1B C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C1B C13 H13 120.1 . . ?
C8 C13 C1B 119.8(11) . . ?
C8 C13 H13 120.1 . . ?
C1A C14 C7 120.6(13) . . ?
C1A C14 H14 119.7 . . ?
C7 C14 H14 119.7 . . ?

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 O4 C1C C2 11.6(10) . . . . ?
Pt1 O4 C1C C19 -168.7(9) . . . . ?
Pt1 N3 C2 C1C -13.9(10) . . . . ?
Pt1 N3 C2 C9 171.2(7) . . . . ?
Pt1 N3 C6 C -167.0(7) . . . . ?
Pt1 N3 C6 C17 16.2(12) . . . . ?
Cl Pt1 S O5 66.7(4) . . . . ?
Cl Pt1 S C1I -58.2(4) . . . . ?
Cl Pt1 S C11 -169.5(4) . . . . ?
Cl Pt1 O4 C1C 120.5(18) . . . . ?
Cl Pt1 N3 C2 -159.4(5) . . . . ?
Cl Pt1 N3 C6 11.1(8) . . . . ?
S Pt1 O4 C1C 164.1(6) . . . . ?
S Pt1 N3 C2 7.2(17) . . . . ?
S Pt1 N3 C6 177.7(9) . . . . ?
O4 Pt1 S O5 -108.4(4) . . . . ?
O4 Pt1 S C1I 126.7(5) . . . . ?
O4 Pt1 S C11 15.4(5) . . . . ?
O4 Pt1 N3 C2 15.5(6) . . . . ?
O4 Pt1 N3 C6 -174.1(8) . . . . ?
O4 C1C C2 N3 2.1(13) . . . . ?
O4 C1C C2 C9 177.0(8) . . . . ?
O4 C1C C19 C18 -178.7(10) . . . . ?
N3 Pt1 S O5 -100.3(13) . . . . ?
N3 Pt1 S C1I 134.9(13) . . . . ?
N3 Pt1 S C11 23.5(14) . . . . ?
N3 Pt1 O4 C1C -14.5(6) . . . . ?
N3 C2 C9 C10 -3.2(14) . . . . ?
N3 C2 C9 C15 178.1(9) . . . . ?
N3 C6 C17 C1F -179.2(9) . . . . ?
C C6 C17 C1F 3.9(14) . . . . ?
C1C C2 C9 C10 -178.0(10) . . . . ?
C1C C2 C9 C15 3.4(13) . . . . ?
C1E C1F C17 C6 -0.7(16) . . . . ?
C1F C1E C16 C -1.7(16) . . . . ?
C2 N3 C6 C 2.7(13) . . . . ?
C2 N3 C6 C17 -174.1(9) . . . . ?
C2 C1C C19 C18 1.0(16) . . . . ?
C2 C9 C10 C 4.5(16) . . . . ?
C2 C9 C15 C18 -2.3(15) . . . . ?
C6 N3 C2 C1C 174.5(8) . . . . ?
C6 N3 C2 C9 -0.4(13) . . . . ?
C6 C C10 C9 -2.3(15) . . . . ?
C6 C C16 C1E 5.0(16) . . . . ?
C9 C15 C18 C19 0.7(17) . . . . ?
C10 C C6 N3 -1.4(14) . . . . ?
C10 C C6 C17 175.4(9) . . . . ?
C10 C C16 C1E -176.5(10) . . . . ?
C10 C9 C15 C18 179.1(11) . . . . ?
C15 C9 C10 C -176.9(10) . . . . ?
C15 C18 C19 C1C 0.0(18) . . . . ?
C16 C C6 N3 177.2(9) . . . . ?
C16 C C6 C17 -6.0(14) . . . . ?
C16 C C10 C9 179.1(10) . . . . ?
C16 C1E C1F C17 -0.4(17) . . . . ?
C19 C1C C2 N3 -177.6(9) . . . . ?
C19 C1C C2 C9 -2.8(14) . . . . ?
Pt2 O3 C3 C1D 10.4(12) . . . . ?
Pt2 O3 C3 C1G -178.0(8) . . . . ?
Pt2 N4 C1D C1B 177.4(7) . . . . ?
Pt2 N4 C1D C3 -2.5(10) . . . . ?
Pt2 N4 C5 C4 2.5(15) . . . . ?
Pt2 N4 C5 C7 -177.6(7) . . . . ?
Cl1 Pt2 S1 O7 56.3(4) . . . . ?
Cl1 Pt2 S1 C1 179.4(5) . . . . ?
Cl1 Pt2 S1 C1J -69.6(6) . . . . ?
Cl1 Pt2 O3 C3 131.4(17) . . . . ?
Cl1 Pt2 N4 C1D -169.0(5) . . . . ?
Cl1 Pt2 N4 C5 9.7(9) . . . . ?
S1 Pt2 O3 C3 172.7(7) . . . . ?
S1 Pt2 N4 C1D 18(2) . . . . ?
S1 Pt2 N4 C5 -163.1(15) . . . . ?
O3 Pt2 S1 O7 -118.6(5) . . . . ?
O3 Pt2 S1 C1 4.4(6) . . . . ?
O3 Pt2 S1 C1J 115.4(6) . . . . ?
O3 Pt2 N4 C1D 6.0(6) . . . . ?
O3 Pt2 N4 C5 -175.3(9) . . . . ?
N4 Pt2 S1 O7 -131(2) . . . . ?
N4 Pt2 S1 C1 -8(2) . . . . ?
N4 Pt2 S1 C1J 103(2) . . . . ?
N4 Pt2 O3 C3 -8.7(7) . . . . ?
N4 C1D C3 O3 -5.3(14) . . . . ?
N4 C1D C3 C1G -177.0(9) . . . . ?
N4 C5 C7 C12 -0.7(14) . . . . ?
N4 C5 C7 C14 -179.4(9) . . . . ?
C1A C1H C4 C5 -0.4(16) . . . . ?
C1B C1D C3 O3 174.8(9) . . . . ?
C1B C1D C3 C1G 3.1(14) . . . . ?
C1D N4 C5 C4 -179.0(9) . . . . ?
C1D N4 C5 C7 0.9(14) . . . . ?
C1D C1B C12 C7 -1.5(14) . . . . ?
C1D C1B C13 C8 1.0(16) . . . . ?
C1G C8 C13 C1B -1.8(18) . . . . ?
C1H C1A C14 C7 -1.0(19) . . . . ?
C1H C4 C5 N4 179.5(10) . . . . ?
C1H C4 C5 C7 -0.4(15) . . . . ?
C3 C1G C8 C13 3.4(19) . . . . ?
C4 C5 C7 C12 179.2(9) . . . . ?
C4 C5 C7 C14 0.6(14) . . . . ?
C5 N4 C1D C1B -1.4(14) . . . . ?
C5 N4 C1D C3 178.7(9) . . . . ?
C5 C7 C12 C1B 1.1(15) . . . . ?
C5 C7 C14 C1A 0.1(16) . . . . ?
C8 C1G C3 O3 -175.8(11) . . . . ?
C8 C1G C3 C1D -4.1(16) . . . . ?
C12 C1B C1D N4 1.7(13) . . . . ?
C12 C1B C1D C3 -178.4(9) . . . . ?
C12 C1B C13 C8 177.3(11) . . . . ?
C12 C7 C14 C1A -178.5(11) . . . . ?
C13 C1B C1D N4 178.4(9) . . . . ?
C13 C1B C1D C3 -1.7(14) . . . . ?
C13 C1B C12 C7 -178.0(10) . . . . ?
C14 C1A C1H C4 1.2(19) . . . . ?
C14 C7 C12 C1B 179.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 27.518
_oxdiff_exptl_absorpt_empirical_full_min 0.387
####################################################################### 
# 
# 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_weizzh_190708
_database_code_depnum_ccdc_archive 'CCDC 2033527'
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-08-13
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H12 Cl N O2 Pt S'
_chemical_formula_sum            'C11 H12 Cl N O2 Pt S'
_chemical_formula_weight         452.82
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y+1/2, z'
4 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.28560(10)
_cell_length_b                   17.1489(2)
_cell_length_c                   9.90310(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1237.29(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2350
_cell_measurement_theta_min      2.5600
_exptl_absorpt_coefficient_mu    24.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10433
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_min         5.16
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9629
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -172.00-126.00   0.50    0.08    -- -100.00-107.00-167.00   92
  2  ω    131.00 170.00   0.50    0.08    --  105.44  66.00  50.00   78
  3  ω     87.00 123.00   0.50    0.08    --  105.44  66.00  50.00   72
  4  ω     33.00 109.00   0.50    0.08    --  105.44 -58.00  65.00  152
  5  ω   -111.00 -81.00   0.50    0.05    --  -46.37-125.00  90.00   60
  6  ω     18.00  90.00   0.50    0.05    --   46.37-125.00 -90.00  144
  7  ω     37.00 115.00   0.50    0.05    --   46.37  58.00-153.00  156
  8  ω   -168.00-105.00   0.50    0.08    -- -100.00 -45.00 -60.00  126
  9  ω   -118.00 -92.00   0.50    0.08    -- -100.00-107.00-167.00   52
 10  ω     49.00  75.00   0.50    0.08    --  105.44 -94.00-120.00   52
 11  ω    -28.00  -3.00   0.50    0.50    --  -46.37  58.00-153.00   50
 12  ω   -132.00 -92.00   0.50    0.80    -- -100.00 -61.00 150.00   80
 13  ω     71.00 117.00   0.50    0.80    --  107.00-125.00  30.00   92
 14  ω     35.00  83.00   0.50    0.80    --  107.00 -15.00  60.00   96
 15  ω     90.00 124.00   0.50    0.80    --  107.00 -15.00  60.00   68
 16  ω     93.00 134.00   0.50    0.80    --  107.00  30.00  30.00   82
 17  ω    153.00 178.00   0.50    0.80    --  107.00  30.00  30.00   50
 18  ω     36.00  61.00   0.50    0.80    --  107.00-125.00  30.00   50
 19  ω     37.00  62.00   0.50    0.80    --  107.00-125.00 120.00   50
 20  ω     48.00  99.00   0.50    0.80    --  107.00 -94.00  30.00  102
 21  ω     23.00 118.00   0.50    0.50    --   46.37  77.00 -30.00  190
 22  ω    -25.00  63.00   0.50    0.50    --   46.37 -58.00  65.00  176
 23  ω     23.00 118.00   0.50    0.50    --   46.37  77.00 -90.00  190
 24  ω     23.00 118.00   0.50    0.50    --   46.37  77.00  90.00  190
 25  ω   -175.00-136.00   0.50    0.80    -- -100.00 -30.00 150.00   78
 26  ω   -173.00 -76.00   0.50    0.80    -- -100.00 -77.00-120.00  194
 27  ω     34.00 109.00   0.50    0.80    --  107.00 -94.00-150.00  150
 28  ω     50.00  75.00   0.50    0.50    --   46.37  58.00-153.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1041745000
_diffrn_orient_matrix_UB_12      -0.0732576000
_diffrn_orient_matrix_UB_13      -0.0657236000
_diffrn_orient_matrix_UB_21      0.1008218000
_diffrn_orient_matrix_UB_22      -0.1321724000
_diffrn_orient_matrix_UB_23      0.0202962000
_diffrn_orient_matrix_UB_31      -0.1539576000
_diffrn_orient_matrix_UB_32      -0.0369030000
_diffrn_orient_matrix_UB_33      0.0577753000
_diffrn_oxdiff_digest_frames     
;
01ed5262aea5bb349b74b40d3adce5828f0098420fe
;
_diffrn_oxdiff_digest_hkl        
;
0138c48366664a301cab5bc06847be5674f109
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2173
_reflns_number_total             2214
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0592
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.5154(7) 0.8504(4) 0.5137(7) 0.0168(12) Uani 1 1 d . . .
C2 C 0.5311(7) 0.9230(4) 0.4562(6) 0.0198(13) Uani 1 1 d . . .
H2 H 0.5123 0.9676 0.5078 0.024 Uiso 1 1 calc R . .
C3 C 0.5763(8) 0.9292(3) 0.3176(6) 0.0246(12) Uani 1 1 d . . .
H3 H 0.5837 0.9784 0.2785 0.029 Uiso 1 1 calc R . .
C4 C 0.6097(7) 0.8640(3) 0.2385(5) 0.0214(11) Uani 1 1 d . . .
H4 H 0.6423 0.8696 0.1482 0.026 Uiso 1 1 calc R . .
C5 C 0.5940(8) 0.7894(3) 0.2959(6) 0.0181(10) Uani 1 1 d . . .
C6 C 0.5464(8) 0.7835(4) 0.4336(8) 0.0152(14) Uani 1 1 d . . .
C7 C 0.5551(8) 0.6477(4) 0.4266(7) 0.0200(13) Uani 1 1 d . . .
H7 H 0.5412 0.5997 0.4692 0.024 Uiso 1 1 calc R . .
C8 C 0.6034(8) 0.6494(3) 0.2889(5) 0.0209(12) Uani 1 1 d . . .
H8 H 0.6192 0.6030 0.2416 0.025 Uiso 1 1 calc R . .
C9 C 0.6269(8) 0.7192(3) 0.2253(5) 0.0180(14) Uani 1 1 d . . .
H9 H 0.6645 0.7205 0.1356 0.022 Uiso 1 1 calc R . .
C10 C 0.2598(7) 0.5840(3) 0.8473(5) 0.0206(10) Uani 1 1 d . . .
H10A H 0.1579 0.5909 0.7870 0.031 Uiso 1 1 calc R . .
H10B H 0.2487 0.6197 0.9216 0.031 Uiso 1 1 calc R . .
H10C H 0.2604 0.5315 0.8809 0.031 Uiso 1 1 calc R . .
C11 C 0.6298(7) 0.5863(3) 0.8896(5) 0.0223(10) Uani 1 1 d . . .
H11A H 0.6202 0.5335 0.9209 0.033 Uiso 1 1 calc R . .
H11B H 0.6063 0.6214 0.9632 0.033 Uiso 1 1 calc R . .
H11C H 0.7511 0.5953 0.8551 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.4256(2) 0.76202(7) 0.91723(14) 0.0173(3) Uani 1 1 d . . .
N1 N 0.5287(6) 0.7121(3) 0.4974(6) 0.0140(11) Uani 1 1 d . . .
O1 O 0.4695(5) 0.8410(2) 0.6448(4) 0.0146(9) Uani 1 1 d . . .
O2 O 0.4900(5) 0.5397(3) 0.6598(3) 0.0233(10) Uani 1 1 d . . .
Pt1 Pt 0.47260(2) 0.725576(10) 0.69627(3) 0.01279(10) Uani 1 1 d . . .
S S 0.46701(15) 0.60247(8) 0.75980(13) 0.0153(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(10) . ?
C1 C6 1.414(9) . ?
C1 O1 1.351(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(8) . ?
C5 C6 1.411(10) . ?
C5 C9 1.414(7) . ?
C6 N1 1.383(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(9) . ?
C7 N1 1.322(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(7) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 S 1.769(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 S 1.771(5) . ?
Cl1 Pt1 2.3013(14) . ?
N1 Pt1 2.025(6) . ?
O1 Pt1 2.044(4) . ?
O2 S 1.472(4) . ?
Pt1 S 2.2032(14) . ?

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
C2 C1 C6 119.3(6) . . ?
O1 C1 C2 121.8(5) . . ?
O1 C1 C6 118.8(6) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 C9 124.2(5) . . ?
C6 C5 C9 117.3(5) . . ?
C5 C6 C1 121.5(6) . . ?
N1 C6 C1 116.6(7) . . ?
N1 C6 C5 121.9(6) . . ?
C8 C7 H7 118.9 . . ?
N1 C7 H7 118.9 . . ?
N1 C7 C8 122.1(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C5 C9 H9 120.1 . . ?
C8 C9 C5 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S C10 H10A 109.5 . . ?
S C10 H10B 109.5 . . ?
S C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S C11 H11A 109.5 . . ?
S C11 H11B 109.5 . . ?
S C11 H11C 109.5 . . ?
C6 N1 Pt1 111.2(5) . . ?
C7 N1 C6 118.9(6) . . ?
C7 N1 Pt1 129.8(5) . . ?
C1 O1 Pt1 110.6(4) . . ?
N1 Pt1 Cl1 170.36(16) . . ?
N1 Pt1 O1 82.5(2) . . ?
N1 Pt1 S 99.93(17) . . ?
O1 Pt1 Cl1 88.41(12) . . ?
O1 Pt1 S 177.25(11) . . ?
S Pt1 Cl1 89.20(5) . . ?
C10 S C11 100.8(2) . . ?
C10 S Pt1 109.08(18) . . ?
C11 S Pt1 110.18(18) . . ?
O2 S C10 107.2(2) . . ?
O2 S C11 107.3(2) . . ?
O2 S Pt1 120.43(18) . . ?

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
C1 C2 C3 C4 -1.6(8) . . . . ?
C1 C6 N1 C7 179.6(5) . . . . ?
C1 C6 N1 Pt1 -2.6(6) . . . . ?
C1 O1 Pt1 Cl1 172.9(3) . . . . ?
C1 O1 Pt1 N1 -3.8(3) . . . . ?
C1 O1 Pt1 S -158(2) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
C2 C1 C6 N1 179.9(5) . . . . ?
C2 C1 O1 Pt1 -177.1(4) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C3 C4 C5 C9 -179.2(5) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C4 C5 C6 N1 -179.8(5) . . . . ?
C4 C5 C9 C8 -178.3(5) . . . . ?
C5 C6 N1 C7 -0.8(9) . . . . ?
C5 C6 N1 Pt1 177.0(5) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C6 C1 O1 Pt1 3.5(6) . . . . ?
C6 C5 C9 C8 3.2(9) . . . . ?
C6 N1 Pt1 Cl1 -16.6(10) . . . . ?
C6 N1 Pt1 O1 3.4(4) . . . . ?
C6 N1 Pt1 S -177.8(3) . . . . ?
C7 C8 C9 C5 -3.1(9) . . . . ?
C7 N1 Pt1 Cl1 160.9(6) . . . . ?
C7 N1 Pt1 O1 -179.0(5) . . . . ?
C7 N1 Pt1 S -0.3(5) . . . . ?
C8 C7 N1 C6 1.0(9) . . . . ?
C8 C7 N1 Pt1 -176.3(4) . . . . ?
C9 C5 C6 C1 178.3(5) . . . . ?
C9 C5 C6 N1 -1.2(9) . . . . ?
Cl1 Pt1 S C10 55.18(18) . . . . ?
Cl1 Pt1 S C11 -54.6(2) . . . . ?
Cl1 Pt1 S O2 179.7(2) . . . . ?
N1 C7 C8 C9 0.9(9) . . . . ?
N1 Pt1 S C10 -127.9(2) . . . . ?
N1 Pt1 S C11 122.3(2) . . . . ?
N1 Pt1 S O2 -3.4(2) . . . . ?
O1 C1 C2 C3 -178.8(5) . . . . ?
O1 C1 C6 C5 179.7(5) . . . . ?
O1 C1 C6 N1 -0.7(8) . . . . ?
O1 Pt1 S C10 26(2) . . . . ?
O1 Pt1 S C11 -84(2) . . . . ?
O1 Pt1 S O2 150(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.724
_oxdiff_exptl_absorpt_empirical_full_min 0.170
