# 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 2021

####################################################################### 
# 
# 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_mo_ZL336_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2061163'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cl2 O2 Pt S4'
_chemical_formula_weight         658.54

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

_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.
;

# start Validation Reply Form
_vrf_PLAT971_mo_ZL336_0m_a       
;
PROBLEM: Check Calcd Resid. Dens. 0.94A From Pt1 4.67 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule, or a partially disorded CO ligand. Its presence is likely due to the presence of a strong absorber (Pt) in its proximity and/or imperfections in the absorption corrections.
;
_vrf_PLAT972_mo_ZL336_0m_a       
;
PROBLEM: Check Calcd Resid. Dens. 0.88A From Pt1 -3.64 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule, or a partially disorded CO ligand. Its presence is likely due to the presence of a strong absorber (Pt) in its proximity and/or imperfections in the absorption corrections.
;
_vrf_PLAT973_mo_ZL336_0m_a       
;
PROBLEM: Check Calcd Positive Resid. Density on Pt1 1.72 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule, or a partially disorded CO ligand. Its presence is likely due to the presence of a strong absorber (Pt) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

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

_cell_length_a                   8.7795(10)
_cell_length_b                   10.6638(11)
_cell_length_c                   11.6995(13)
_cell_angle_alpha                82.207(4)
_cell_angle_beta                 75.761(4)
_cell_angle_gamma                79.045(4)
_cell_volume                     1037.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7623
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.31
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.214
_exptl_absorpt_coefficient_mu    7.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4427
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1342 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7872.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            17238
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4229
_reflns_number_gt                3256
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+39.7650P] 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         4229
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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_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 0.52862(8) 0.49689(5) 0.74364(5) 0.0290(2) Uani 1 1 d . . . . .
O1 O 0.8024(13) 0.3467(9) 0.5952(9) 0.033(2) Uani 1 1 d . . . . .
S1 S 0.9082(5) 0.1324(4) 0.7337(4) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.7104(17) 0.3558(12) 0.6961(12) 0.0215(15) Uani 1 1 d . . . . .
Cl1 Cl 0.3564(5) 0.3555(3) 0.7370(3) 0.0331(9) Uani 1 1 d . . . . .
Cl2 Cl 0.3085(5) 0.6537(3) 0.8109(4) 0.0360(9) Uani 1 1 d . . . . .
O2 O 0.7313(13) 0.6369(10) 0.8280(9) 0.036(3) Uani 1 1 d . . . . .
S2 S 0.9383(6) -0.1068(4) 0.9197(4) 0.0418(10) Uani 1 1 d . . . . .
C2 C 0.7406(16) 0.2470(12) 0.7797(12) 0.0215(15) Uani 1 1 d . . . . .
C4 C 0.7158(18) 0.0940(13) 0.9424(14) 0.030(3) Uani 1 1 d . . . . .
S4 S 0.7873(5) 1.0751(3) 0.4643(4) 0.0384(10) Uani 1 1 d . . . . .
C3 C 0.6508(19) 0.2146(13) 0.8916(12) 0.029(3) Uani 1 1 d . . . . .
H3 H 0.556762 0.266993 0.929612 0.035 Uiso 1 1 calc R U . . .
S3 S 0.7586(5) 0.8634(3) 0.6797(4) 0.0326(9) Uani 1 1 d . . . . .
C5 C 0.8546(17) 0.0420(12) 0.8651(12) 0.0215(15) Uani 1 1 d . . . . .
C6 C 0.785(2) -0.0994(16) 1.0437(16) 0.045(4) Uani 1 1 d . . . . .
H6 H 0.777276 -0.166950 1.105758 0.054 Uiso 1 1 calc R U . . .
C7 C 0.678(2) 0.0069(17) 1.0471(15) 0.042(4) Uani 1 1 d . . . . .
H7 H 0.587363 0.023509 1.110369 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7776(19) 0.4382(14) 0.4912(14) 0.034(4) Uani 1 1 d . . . . .
H8A H 0.680105 0.428046 0.467625 0.041 Uiso 1 1 calc R U . . .
H8B H 0.766529 0.527682 0.510129 0.041 Uiso 1 1 calc R U . . .
C18 C 0.905(2) 0.4550(17) 0.8970(15) 0.043(4) Uani 1 1 d . . . . .
H18A H 0.920961 0.417890 0.821979 0.065 Uiso 1 1 calc R U . . .
H18B H 0.915106 0.386023 0.960505 0.065 Uiso 1 1 calc R U . . .
H18C H 0.986338 0.509222 0.890094 0.065 Uiso 1 1 calc R U . . .
C17 C 0.744(2) 0.5342(14) 0.9249(14) 0.036(4) Uani 1 1 d . . . . .
H17A H 0.661308 0.479867 0.933036 0.044 Uiso 1 1 calc R U . . .
H17B H 0.727155 0.572018 1.000648 0.044 Uiso 1 1 calc R U . . .
C9 C 0.917(2) 0.4080(16) 0.3965(15) 0.043(4) Uani 1 1 d . . . . .
H9A H 0.929695 0.317941 0.381763 0.064 Uiso 1 1 calc R U . . .
H9B H 1.011926 0.422578 0.419680 0.064 Uiso 1 1 calc R U . . .
H9C H 0.904095 0.463195 0.324326 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6633(17) 0.6294(12) 0.7504(12) 0.0215(15) Uani 1 1 d . . . . .
C11 C 0.6669(17) 0.7377(12) 0.6603(12) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.6215(18) 0.7545(13) 0.5524(13) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.567879 0.697185 0.527716 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6652(18) 0.8675(12) 0.4845(13) 0.027(3) Uani 1 1 d . . . . .
C14 C 0.739(2) 0.9342(13) 0.5438(14) 0.033(4) Uani 1 1 d . . . . .
C15 C 0.711(2) 1.0424(14) 0.3501(14) 0.036(4) Uani 1 1 d . . . . .
H15 H 0.712502 1.097274 0.278846 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6478(17) 0.9330(12) 0.3704(13) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.599329 0.903147 0.317322 0.030 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 C1 1.999(14) . ?
Pt1 C10 2.028(13) . ?
Pt1 Cl1 2.350(3) . ?
Pt1 Cl2 2.351(4) . ?
O1 C1 1.260(17) . ?
O1 C8 1.485(16) . ?
S1 C5 1.711(14) . ?
S1 C2 1.747(14) . ?
C1 C2 1.442(17) . ?
O2 C10 1.222(16) . ?
O2 C17 1.476(17) . ?
S2 C6 1.72(2) . ?
S2 C5 1.726(13) . ?
C2 C3 1.39(2) . ?
C4 C5 1.40(2) . ?
C4 C3 1.419(19) . ?
C4 C7 1.44(2) . ?
S4 C14 1.723(14) . ?
S4 C15 1.738(17) . ?
C3 H3 0.9500 . ?
S3 C14 1.699(16) . ?
S3 C11 1.755(13) . ?
C6 C7 1.33(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.45(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C18 C17 1.49(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.453(17) . ?
C11 C12 1.394(19) . ?
C12 C13 1.414(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(2) . ?
C13 C16 1.449(19) . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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 Pt1 C10 96.3(5) . . ?
C1 Pt1 Cl1 87.8(4) . . ?
C10 Pt1 Cl1 175.8(4) . . ?
C1 Pt1 Cl2 176.2(4) . . ?
C10 Pt1 Cl2 85.7(4) . . ?
Cl1 Pt1 Cl2 90.20(14) . . ?
C1 O1 C8 122.3(11) . . ?
C5 S1 C2 88.7(7) . . ?
O1 C1 C2 113.4(12) . . ?
O1 C1 Pt1 126.7(9) . . ?
C2 C1 Pt1 119.8(10) . . ?
C10 O2 C17 121.9(11) . . ?
C6 S2 C5 89.5(8) . . ?
C3 C2 C1 129.5(13) . . ?
C3 C2 S1 113.6(10) . . ?
C1 C2 S1 116.9(10) . . ?
C5 C4 C3 110.0(13) . . ?
C5 C4 C7 110.8(13) . . ?
C3 C4 C7 139.1(15) . . ?
C14 S4 C15 90.0(7) . . ?
C2 C3 C4 112.0(14) . . ?
C2 C3 H3 124.0 . . ?
C4 C3 H3 124.0 . . ?
C14 S3 C11 89.9(7) . . ?
C4 C5 S1 115.7(10) . . ?
C4 C5 S2 112.6(10) . . ?
S1 C5 S2 131.6(9) . . ?
C7 C6 S2 115.6(14) . . ?
C7 C6 H6 122.2 . . ?
S2 C6 H6 122.2 . . ?
C6 C7 C4 111.5(16) . . ?
C6 C7 H7 124.3 . . ?
C4 C7 H7 124.3 . . ?
C9 C8 O1 106.3(12) . . ?
C9 C8 H8A 110.5 . . ?
O1 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
O1 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C17 C18 108.6(13) . . ?
O2 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C11 114.3(11) . . ?
O2 C10 Pt1 127.8(10) . . ?
C11 C10 Pt1 117.5(9) . . ?
C12 C11 C10 130.2(12) . . ?
C12 C11 S3 112.5(10) . . ?
C10 C11 S3 117.0(9) . . ?
C11 C12 C13 111.5(12) . . ?
C11 C12 H12 124.3 . . ?
C13 C12 H12 124.3 . . ?
C14 C13 C12 111.8(13) . . ?
C14 C13 C16 112.3(12) . . ?
C12 C13 C16 135.9(13) . . ?
C13 C14 S3 114.3(10) . . ?
C13 C14 S4 112.4(11) . . ?
S3 C14 S4 133.3(9) . . ?
C16 C15 S4 114.9(12) . . ?
C16 C15 H15 122.5 . . ?
S4 C15 H15 122.5 . . ?
C15 C16 C13 110.3(13) . . ?
C15 C16 H16 124.8 . . ?
C13 C16 H16 124.8 . . ?

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
C8 O1 C1 C2 170.8(12) . . . . ?
C8 O1 C1 Pt1 -5.6(18) . . . . ?
O1 C1 C2 C3 -169.5(14) . . . . ?
Pt1 C1 C2 C3 7.3(19) . . . . ?
O1 C1 C2 S1 6.7(15) . . . . ?
Pt1 C1 C2 S1 -176.6(7) . . . . ?
C5 S1 C2 C3 0.3(11) . . . . ?
C5 S1 C2 C1 -176.4(10) . . . . ?
C1 C2 C3 C4 175.6(13) . . . . ?
S1 C2 C3 C4 -0.6(16) . . . . ?
C5 C4 C3 C2 0.6(18) . . . . ?
C7 C4 C3 C2 -175.5(18) . . . . ?
C3 C4 C5 S1 -0.4(17) . . . . ?
C7 C4 C5 S1 176.9(11) . . . . ?
C3 C4 C5 S2 -178.6(10) . . . . ?
C7 C4 C5 S2 -1.3(16) . . . . ?
C2 S1 C5 C4 0.1(12) . . . . ?
C2 S1 C5 S2 177.8(10) . . . . ?
C6 S2 C5 C4 1.2(12) . . . . ?
C6 S2 C5 S1 -176.6(11) . . . . ?
C5 S2 C6 C7 -0.8(14) . . . . ?
S2 C6 C7 C4 0(2) . . . . ?
C5 C4 C7 C6 1(2) . . . . ?
C3 C4 C7 C6 176.9(19) . . . . ?
C1 O1 C8 C9 172.4(13) . . . . ?
C10 O2 C17 C18 100.3(17) . . . . ?
C17 O2 C10 C11 -178.2(13) . . . . ?
C17 O2 C10 Pt1 9(2) . . . . ?
O2 C10 C11 C12 170.6(15) . . . . ?
Pt1 C10 C11 C12 -16(2) . . . . ?
O2 C10 C11 S3 -2.7(18) . . . . ?
Pt1 C10 C11 S3 170.6(7) . . . . ?
C14 S3 C11 C12 -1.2(12) . . . . ?
C14 S3 C11 C10 173.2(12) . . . . ?
C10 C11 C12 C13 -171.9(15) . . . . ?
S3 C11 C12 C13 1.6(17) . . . . ?
C11 C12 C13 C14 -1.3(19) . . . . ?
C11 C12 C13 C16 -179.0(16) . . . . ?
C12 C13 C14 S3 0.4(18) . . . . ?
C16 C13 C14 S3 178.7(10) . . . . ?
C12 C13 C14 S4 -178.0(11) . . . . ?
C16 C13 C14 S4 0.3(17) . . . . ?
C11 S3 C14 C13 0.4(13) . . . . ?
C11 S3 C14 S4 178.4(14) . . . . ?
C15 S4 C14 C13 -0.9(13) . . . . ?
C15 S4 C14 S3 -178.9(14) . . . . ?
C14 S4 C15 C16 1.4(13) . . . . ?
S4 C15 C16 C13 -1.5(17) . . . . ?
C14 C13 C16 C15 0.8(18) . . . . ?
C12 C13 C16 C15 178.4(17) . . . . ?

_refine_diff_density_max         5.141
_refine_diff_density_min         -3.596
_refine_diff_density_rms         0.286



####################################################################### 
# 
# 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_ZL350DCMR
_database_code_depnum_ccdc_archive 'CCDC 2061165'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Cl2 N2 Pt S4'
_chemical_formula_weight         656.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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


# start Validation Reply Form
_vrf_RINTA01_ZL350DCMR           
;
PROBLEM: The value of Rint is greater than 0.18 Rint given 0.211RESPONSE: The crystal was weakly diffracting and of poor quality. No other suitable crystals of better quality could be grown/found after repeated attempts. Despite the relatively high Rint, the structure refines well within acceptable limits.
;
_vrf_PLAT971_ZL350DCMR           
;
PROBLEM: Check Calcd Resid. Dens. 0.99A From Pt1 2.89 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule. Its presence is likely due to the presence of a strong absorber (Pt) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

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

_cell_length_a                   11.1318(6)
_cell_length_b                   17.0266(7)
_cell_length_c                   12.4532(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.318(7)
_cell_angle_gamma                90
_cell_volume                     2213.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6713
_cell_measurement_theta_min      1.9370
_cell_measurement_theta_max      28.7660
_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    6.965
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019) was used 
for absorption correction. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algoritm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW System, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29159
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_av_R_equivalents  0.2114
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4528
_reflns_number_gt                3197
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0445P)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         4528
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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 0.86986(3) 0.32918(2) 0.29764(3) 0.02130(14) Uani 1 1 d . . . . .
C1 C 0.8594(9) 0.2239(5) 0.3638(8) 0.023(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9322(2) 0.26327(15) 0.1584(2) 0.0316(6) Uani 1 1 d . . . . .
S1 S 0.6083(2) 0.21898(17) 0.2201(2) 0.0324(6) Uani 1 1 d . . . . .
N1 N 0.9594(7) 0.1809(5) 0.4134(6) 0.0221(18) Uani 1 1 d . . . . .
Cl2 Cl 0.8803(2) 0.45243(14) 0.2106(2) 0.0284(6) Uani 1 1 d . . . . .
C2 C 1.0901(9) 0.2112(7) 0.4457(9) 0.034(3) Uani 1 1 d . . . . .
H2A H 1.133659 0.185219 0.401321 0.051 Uiso 1 1 calc R U . . .
H2B H 1.134849 0.201537 0.525579 0.051 Uiso 1 1 calc R U . . .
H2C H 1.087521 0.266651 0.431219 0.051 Uiso 1 1 calc R U . . .
S2 S 0.3360(3) 0.16000(19) 0.2098(3) 0.0464(8) Uani 1 1 d . . . . .
N2 N 0.8810(7) 0.4084(4) 0.5093(6) 0.0219(17) Uani 1 1 d . . . . .
S3 S 0.5811(2) 0.43511(17) 0.2542(2) 0.0361(7) Uani 1 1 d . . . . .
C3 C 0.9550(10) 0.0972(6) 0.4446(9) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.871184 0.076393 0.404714 0.045 Uiso 1 1 calc R U . . .
H3B H 0.973697 0.092958 0.525692 0.045 Uiso 1 1 calc R U . . .
H3C H 1.017396 0.068065 0.423727 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6676(9) 0.3872(5) 0.3799(8) 0.023(2) Uani 1 1 d . . . . .
C12 C 0.8331(10) 0.4443(6) 0.5958(8) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.745984 0.461039 0.559128 0.049 Uiso 1 1 calc R U . . .
H12B H 0.885256 0.488821 0.630180 0.049 Uiso 1 1 calc R U . . .
H12C H 0.837059 0.406342 0.653923 0.049 Uiso 1 1 calc R U . . .
C11 C 1.0215(9) 0.4023(6) 0.5509(8) 0.032(2) Uani 1 1 d . . . . .
H11A H 1.048649 0.362566 0.609066 0.047 Uiso 1 1 calc R U . . .
H11B H 1.058276 0.451853 0.582410 0.047 Uiso 1 1 calc R U . . .
H11C H 1.049221 0.388566 0.488483 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8089(9) 0.3806(5) 0.4119(8) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.3405(11) 0.1152(7) 0.3347(10) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.267294 0.095539 0.344896 0.055 Uiso 1 1 calc R U . . .
S4 S 0.2819(3) 0.4267(2) 0.2000(3) 0.0508(8) Uani 1 1 d . . . . .
C4 C 0.7321(9) 0.1933(6) 0.3470(8) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.6876(9) 0.1542(6) 0.4220(8) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.740002 0.136653 0.493741 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5928(9) 0.3529(6) 0.4323(8) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.624774 0.325701 0.501207 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4993(10) 0.1729(6) 0.2673(9) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.5520(10) 0.1434(7) 0.3779(9) 0.035(3) Uani 1 1 d . . . . .
C15 C 0.4606(10) 0.3632(6) 0.3703(9) 0.033(3) Uani 1 1 d . . . . .
C18 C 0.2401(10) 0.3693(7) 0.2980(11) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.155871 0.359072 0.291711 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4409(9) 0.4089(6) 0.2748(9) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.3409(11) 0.3419(7) 0.3822(11) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.334822 0.312016 0.442564 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4542(11) 0.1106(7) 0.4149(9) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.469316 0.088714 0.486887 0.047 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 C10 1.980(10) . ?
Pt1 C1 1.993(10) . ?
Pt1 Cl1 2.364(2) . ?
Pt1 Cl2 2.384(2) . ?
C1 N1 1.295(11) . ?
C1 C4 1.456(13) . ?
S1 C7 1.711(11) . ?
S1 C4 1.754(10) . ?
N1 C2 1.462(12) . ?
N1 C3 1.483(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
S2 C9 1.718(13) . ?
S2 C7 1.721(10) . ?
N2 C10 1.290(11) . ?
N2 C11 1.470(11) . ?
N2 C12 1.490(11) . ?
S3 C16 1.727(11) . ?
S3 C13 1.731(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C13 C14 1.355(13) . ?
C13 C10 1.487(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 C8 1.314(14) . ?
C9 H9 0.9300 . ?
S4 C16 1.718(10) . ?
S4 C18 1.747(13) . ?
C4 C5 1.372(13) . ?
C5 C6 1.427(13) . ?
C5 H5 0.9300 . ?
C14 C15 1.416(13) . ?
C14 H14 0.9300 . ?
C7 C6 1.390(14) . ?
C6 C8 1.436(14) . ?
C15 C16 1.373(14) . ?
C15 C17 1.436(15) . ?
C18 C17 1.327(16) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C8 H8 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
C10 Pt1 C1 91.0(4) . . ?
C10 Pt1 Cl1 176.8(3) . . ?
C1 Pt1 Cl1 87.2(3) . . ?
C10 Pt1 Cl2 91.2(3) . . ?
C1 Pt1 Cl2 177.5(3) . . ?
Cl1 Pt1 Cl2 90.62(9) . . ?
N1 C1 C4 119.9(9) . . ?
N1 C1 Pt1 122.8(7) . . ?
C4 C1 Pt1 117.1(7) . . ?
C7 S1 C4 90.3(5) . . ?
C1 N1 C2 122.7(8) . . ?
C1 N1 C3 124.6(8) . . ?
C2 N1 C3 112.7(8) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 S2 C7 89.1(6) . . ?
C10 N2 C11 123.0(8) . . ?
C10 N2 C12 124.7(8) . . ?
C11 N2 C12 112.2(7) . . ?
C16 S3 C13 89.5(5) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C13 C10 127.4(9) . . ?
C14 C13 S3 113.4(7) . . ?
C10 C13 S3 118.8(7) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C10 C13 118.6(9) . . ?
N2 C10 Pt1 125.5(7) . . ?
C13 C10 Pt1 115.9(6) . . ?
C8 C9 S2 115.7(9) . . ?
C8 C9 H9 122.2 . . ?
S2 C9 H9 122.2 . . ?
C16 S4 C18 89.8(6) . . ?
C5 C4 C1 129.7(9) . . ?
C5 C4 S1 112.2(7) . . ?
C1 C4 S1 117.5(7) . . ?
C4 C5 C6 112.5(9) . . ?
C4 C5 H5 123.7 . . ?
C6 C5 H5 123.7 . . ?
C13 C14 C15 112.3(9) . . ?
C13 C14 H14 123.8 . . ?
C15 C14 H14 123.8 . . ?
C6 C7 S1 113.6(8) . . ?
C6 C7 S2 112.9(8) . . ?
S1 C7 S2 133.4(7) . . ?
C7 C6 C5 111.2(9) . . ?
C7 C6 C8 110.6(10) . . ?
C5 C6 C8 138.2(10) . . ?
C16 C15 C14 111.4(9) . . ?
C16 C15 C17 110.9(10) . . ?
C14 C15 C17 137.6(11) . . ?
C17 C18 S4 113.0(9) . . ?
C17 C18 H18 123.5 . . ?
S4 C18 H18 123.5 . . ?
C15 C16 S4 113.2(8) . . ?
C15 C16 S3 113.3(8) . . ?
S4 C16 S3 133.5(7) . . ?
C18 C17 C15 113.0(11) . . ?
C18 C17 H17 123.5 . . ?
C15 C17 H17 123.5 . . ?
C9 C8 C6 111.7(10) . . ?
C9 C8 H8 124.2 . . ?
C6 C8 H8 124.2 . . ?

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
C4 C1 N1 C2 -172.3(8) . . . . ?
Pt1 C1 N1 C2 12.4(12) . . . . ?
C4 C1 N1 C3 7.1(14) . . . . ?
Pt1 C1 N1 C3 -168.2(7) . . . . ?
C16 S3 C13 C14 0.8(8) . . . . ?
C16 S3 C13 C10 174.5(8) . . . . ?
C11 N2 C10 C13 177.7(8) . . . . ?
C12 N2 C10 C13 2.5(14) . . . . ?
C11 N2 C10 Pt1 -2.5(13) . . . . ?
C12 N2 C10 Pt1 -177.7(7) . . . . ?
C14 C13 C10 N2 -64.4(14) . . . . ?
S3 C13 C10 N2 122.8(8) . . . . ?
C14 C13 C10 Pt1 115.8(10) . . . . ?
S3 C13 C10 Pt1 -56.9(9) . . . . ?
C7 S2 C9 C8 0.8(10) . . . . ?
N1 C1 C4 C5 45.8(15) . . . . ?
Pt1 C1 C4 C5 -138.6(10) . . . . ?
N1 C1 C4 S1 -143.3(8) . . . . ?
Pt1 C1 C4 S1 32.3(10) . . . . ?
C7 S1 C4 C5 -2.5(8) . . . . ?
C7 S1 C4 C1 -174.9(8) . . . . ?
C1 C4 C5 C6 171.9(10) . . . . ?
S1 C4 C5 C6 0.6(12) . . . . ?
C10 C13 C14 C15 -172.0(9) . . . . ?
S3 C13 C14 C15 1.1(12) . . . . ?
C4 S1 C7 C6 3.8(9) . . . . ?
C4 S1 C7 S2 179.5(9) . . . . ?
C9 S2 C7 C6 0.0(9) . . . . ?
C9 S2 C7 S1 -175.7(9) . . . . ?
S1 C7 C6 C5 -4.2(12) . . . . ?
S2 C7 C6 C5 179.2(7) . . . . ?
S1 C7 C6 C8 175.9(8) . . . . ?
S2 C7 C6 C8 -0.7(12) . . . . ?
C4 C5 C6 C7 2.2(13) . . . . ?
C4 C5 C6 C8 -177.9(13) . . . . ?
C13 C14 C15 C16 -2.9(13) . . . . ?
C13 C14 C15 C17 -179.5(12) . . . . ?
C16 S4 C18 C17 2.2(10) . . . . ?
C14 C15 C16 S4 -177.3(7) . . . . ?
C17 C15 C16 S4 0.3(12) . . . . ?
C14 C15 C16 S3 3.5(12) . . . . ?
C17 C15 C16 S3 -178.9(8) . . . . ?
C18 S4 C16 C15 -1.3(9) . . . . ?
C18 S4 C16 S3 177.6(9) . . . . ?
C13 S3 C16 C15 -2.5(9) . . . . ?
C13 S3 C16 S4 178.5(9) . . . . ?
S4 C18 C17 C15 -2.4(14) . . . . ?
C16 C15 C17 C18 1.4(15) . . . . ?
C14 C15 C17 C18 178.0(12) . . . . ?
S2 C9 C8 C6 -1.3(14) . . . . ?
C7 C6 C8 C9 1.3(14) . . . . ?
C5 C6 C8 C9 -178.6(13) . . . . ?

_refine_diff_density_max         2.874
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.254



####################################################################### 
# 
# 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_ZL376Xtal
_database_code_depnum_ccdc_archive 'CCDC 2061166'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 Cl2 N0 O2 Pt S2'
_chemical_formula_weight         546.38

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'
O O 0.0106 0.0060 '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.
;

# start Validation Reply Form
_vrf_PLAT971_ZL376Xtal           
;
PROBLEM: Check Calcd Resid. Dens. 0.83A From Pt1 2.69 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule, or a partially disorded CO ligand. Its presence is likely due to the presence of a strong absorber (Pt) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

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                   11.5072(5)
_cell_length_b                   9.7623(3)
_cell_length_c                   16.4968(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.328(4)
_cell_angle_gamma                90
_cell_volume                     1748.75(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11417
_cell_measurement_theta_min      2.445
_cell_measurement_theta_max      30.886

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    8.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019) was used 
for absorption correction. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algoritm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW System, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25945
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3568
_reflns_number_gt                3250
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0352P)²+17.6364P] 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         3568
_refine_ls_number_parameters     200
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.126
_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 0.35604(3) 0.58058(3) 0.71000(2) 0.02619(13) Uani 1 1 d . . . . .
Cl1 Cl 0.1813(2) 0.5821(2) 0.75591(13) 0.0334(4) Uani 1 1 d . . . . .
S1 S 0.0996(2) 0.4877(2) 0.43463(14) 0.0346(5) Uani 1 1 d . . . . .
O1 O 0.2096(6) 0.7080(5) 0.5474(4) 0.0305(13) Uani 1 1 d . . . . .
C1 C 0.2415(7) 0.5963(8) 0.5902(5) 0.0233(15) Uani 1 1 d . . . . .
Cl2 Cl 0.4943(2) 0.5462(2) 0.85142(13) 0.0362(5) Uani 1 1 d . . . . .
S2 S 0.6840(3) 0.7441(3) 0.63600(19) 0.0557(7) Uani 1 1 d . . . . .
O2 O 0.5516(7) 0.4997(7) 0.6400(5) 0.0523(18) Uani 1 1 d D . . . .
C2 C 0.1874(7) 0.4779(8) 0.5421(5) 0.0244(16) Uani 1 1 d . . . . .
C3 C 0.1868(7) 0.3403(7) 0.5779(5) 0.0248(16) Uani 1 1 d . . . . .
H3 H 0.225188 0.313388 0.634550 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1149(8) 0.2551(8) 0.5076(6) 0.0330(18) Uani 1 1 d . . . . .
H4 H 0.103252 0.162111 0.514398 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0655(8) 0.3195(9) 0.4313(6) 0.0344(19) Uani 1 1 d . . . . .
H5 H 0.017312 0.275064 0.381698 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2407(9) 0.8438(8) 0.5879(6) 0.0350(19) Uani 1 1 d . . . . .
H6A H 0.294123 0.833322 0.646963 0.042 Uiso 1 1 calc R U . . .
H6B H 0.166217 0.890103 0.588087 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3037(10) 0.9265(9) 0.5395(6) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.316488 1.017812 0.562232 0.059 Uiso 1 1 calc R U . . .
H7B H 0.253710 0.929522 0.479965 0.059 Uiso 1 1 calc R U . . .
H7C H 0.381786 0.885525 0.544828 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5009(7) 0.5969(8) 0.6748(5) 0.0290(17) Uani 1 1 d . . . . .
C9 C 0.5680(7) 0.7169(9) 0.6827(5) 0.0288(17) Uani 1 1 d . . . . .
C10 C 0.5541(8) 0.8378(9) 0.7274(6) 0.0356(19) Uani 1 1 d . . . . .
H10 H 0.498354 0.846807 0.756977 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6354(10) 0.9412(11) 0.7211(7) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.637994 1.027025 0.746117 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7102(11) 0.9057(12) 0.6754(7) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.769039 0.963742 0.666728 0.069 Uiso 1 1 calc R U . . .
C13A C 0.5017(10) 0.3572(11) 0.6340(9) 0.043(3) Uani 0.817(13) 1 d D . P A 1
H13A H 0.417460 0.353858 0.595006 0.052 Uiso 0.817(13) 1 calc R U P A 1
H13B H 0.503484 0.324830 0.689962 0.052 Uiso 0.817(13) 1 calc R U P A 1
C14A C 0.5846(13) 0.2714(13) 0.6003(9) 0.055(4) Uani 0.817(13) 1 d D . P A 1
H14A H 0.560943 0.176892 0.598924 0.082 Uiso 0.817(13) 1 calc R U P A 1
H14B H 0.668406 0.281664 0.637262 0.082 Uiso 0.817(13) 1 calc R U P A 1
H14C H 0.577434 0.300923 0.543356 0.082 Uiso 0.817(13) 1 calc R U P A 1
C13B C 0.637(5) 0.493(4) 0.596(4) 0.043(3) Uani 0.183(13) 1 d D . P A 2
H13C H 0.717359 0.522800 0.632764 0.052 Uiso 0.183(13) 1 calc R U P A 2
H13D H 0.610683 0.550898 0.545329 0.052 Uiso 0.183(13) 1 calc R U P A 2
C14B C 0.638(6) 0.343(4) 0.572(4) 0.055(4) Uani 0.183(13) 1 d D . P A 2
H14D H 0.565693 0.298237 0.574860 0.082 Uiso 0.183(13) 1 calc R U P A 2
H14E H 0.710018 0.299344 0.610487 0.082 Uiso 0.183(13) 1 calc R U P A 2
H14F H 0.640545 0.336322 0.514071 0.082 Uiso 0.183(13) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C8 1.944(9) . ?
Pt1 C1 1.985(7) . ?
Pt1 Cl1 2.371(2) . ?
Pt1 Cl2 2.373(2) . ?
S1 C5 1.685(9) . ?
S1 C2 1.729(8) . ?
O1 C1 1.285(9) . ?
O1 C6 1.474(9) . ?
C1 C2 1.424(11) . ?
S2 C12 1.695(13) . ?
S2 C9 1.768(9) . ?
O2 C8 1.338(10) . ?
O2 C13B 1.40(5) . ?
O2 C13A 1.496(14) . ?
C2 C3 1.468(11) . ?
C3 C4 1.444(11) . ?
C4 C5 1.352(13) . ?
C6 C7 1.483(12) . ?
C8 C9 1.385(12) . ?
C9 C10 1.429(12) . ?
C10 C11 1.402(13) . ?
C11 C12 1.364(17) . ?
C13A C14A 1.508(9) . ?
C13B C14B 1.526(10) . ?

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
C8 Pt1 C1 92.8(3) . . ?
C8 Pt1 Cl1 174.8(2) . . ?
C1 Pt1 Cl1 87.9(2) . . ?
C8 Pt1 Cl2 86.7(2) . . ?
C1 Pt1 Cl2 176.2(2) . . ?
Cl1 Pt1 Cl2 92.90(8) . . ?
C5 S1 C2 91.7(4) . . ?
C1 O1 C6 122.1(6) . . ?
O1 C1 C2 113.0(7) . . ?
O1 C1 Pt1 126.0(6) . . ?
C2 C1 Pt1 121.1(5) . . ?
C12 S2 C9 92.1(5) . . ?
C8 O2 C13B 137.1(17) . . ?
C8 O2 C13A 118.4(7) . . ?
C1 C2 C3 125.3(7) . . ?
C1 C2 S1 121.8(6) . . ?
C3 C2 S1 112.6(6) . . ?
C4 C3 C2 106.4(7) . . ?
C5 C4 C3 115.6(7) . . ?
C4 C5 S1 113.6(6) . . ?
O1 C6 C7 109.5(7) . . ?
O2 C8 C9 109.3(7) . . ?
O2 C8 Pt1 127.5(6) . . ?
C9 C8 Pt1 123.2(6) . . ?
C8 C9 C10 126.4(8) . . ?
C8 C9 S2 124.3(6) . . ?
C10 C9 S2 109.3(7) . . ?
C11 C10 C9 111.4(9) . . ?
C12 C11 C10 114.6(10) . . ?
C11 C12 S2 112.6(8) . . ?
O2 C13A C14A 105.4(9) . . ?
O2 C13B C14B 105(3) . . ?

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
C6 O1 C1 C2 171.4(7) . . . . ?
C6 O1 C1 Pt1 -9.9(10) . . . . ?
O1 C1 C2 C3 -167.5(7) . . . . ?
Pt1 C1 C2 C3 13.7(11) . . . . ?
O1 C1 C2 S1 5.2(10) . . . . ?
Pt1 C1 C2 S1 -173.5(4) . . . . ?
C5 S1 C2 C1 -175.8(7) . . . . ?
C5 S1 C2 C3 -2.2(6) . . . . ?
C1 C2 C3 C4 175.9(8) . . . . ?
S1 C2 C3 C4 2.6(8) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C3 C4 C5 S1 0.2(10) . . . . ?
C2 S1 C5 C4 1.1(7) . . . . ?
C1 O1 C6 C7 126.9(8) . . . . ?
C13B O2 C8 C9 -15(4) . . . . ?
C13A O2 C8 C9 173.7(8) . . . . ?
C13B O2 C8 Pt1 165(4) . . . . ?
C13A O2 C8 Pt1 -6.4(12) . . . . ?
O2 C8 C9 C10 -170.7(8) . . . . ?
Pt1 C8 C9 C10 9.5(12) . . . . ?
O2 C8 C9 S2 10.6(10) . . . . ?
Pt1 C8 C9 S2 -169.3(4) . . . . ?
C12 S2 C9 C8 179.2(8) . . . . ?
C12 S2 C9 C10 0.3(7) . . . . ?
C8 C9 C10 C11 -178.8(9) . . . . ?
S2 C9 C10 C11 0.1(10) . . . . ?
C9 C10 C11 C12 -0.6(13) . . . . ?
C10 C11 C12 S2 0.9(13) . . . . ?
C9 S2 C12 C11 -0.7(9) . . . . ?
C8 O2 C13A C14A -174.9(9) . . . . ?
C8 O2 C13B C14B -176(3) . . . . ?

_refine_diff_density_max         2.615
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.205



####################################################################### 
# 
# 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_mo_ZL354_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2061164'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 N O5 S2 W'
_chemical_formula_weight         519.19

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'
W W -0.8490 6.8722 '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.
;

# start Validation Reply Form
_vrf_PLAT972_mo_ZL354_0m_b       
;
PROBLEM: Check Calcd Resid. Dens. 1.84A From C27 -6.21 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule, or a partially disorded CO ligand. Its presence is likely due to the presence of a strong absorber (W) in its proximity and/or imperfections in the absorption corrections.
;
_vrf_PLAT971_mo_ZL354_0m_b       
;
PROBLEM: Check Calcd Resid. Dens. 1.81A From C27 3.31 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. For example, a partially present water molecule, or a partially disorded CO ligand. Its presence is likely due to the presence of a strong absorber (W) in its proximity and/or imperfections in the absorption corrections.
;
# end Validation Reply Form

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

_cell_length_a                   6.5766(10)
_cell_length_b                   14.830(2)
_cell_length_c                   17.779(3)
_cell_angle_alpha                103.000(8)
_cell_angle_beta                 94.315(7)
_cell_angle_gamma                90.165(7)
_cell_volume                     1684.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.45
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    7.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1643 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7223.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            38129
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6996
_reflns_number_gt                5113
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0445P)²+20.5239P] 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         6996
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
W1 W 1.03332(6) 0.08462(3) 0.16739(2) 0.02010(13) Uani 1 1 d . . . . .
S1 S 1.1818(5) 0.3409(2) 0.32262(18) 0.0421(8) Uani 1 1 d . . . . .
C3 C 0.7533(16) 0.0395(7) 0.1119(6) 0.023(2) Uani 1 1 d . . . . .
O3 O 0.5988(11) 0.0126(6) 0.0813(5) 0.038(2) Uani 1 1 d . . . . .
C5 C 1.3135(16) 0.1201(8) 0.2231(6) 0.030(3) Uani 1 1 d . . . . .
O5 O 1.4750(12) 0.1342(7) 0.2535(5) 0.051(2) Uani 1 1 d . . . . .
O2 O 1.1989(13) 0.1510(6) 0.0248(5) 0.043(2) Uani 1 1 d . . . . .
C4 C 1.1339(15) -0.0452(8) 0.1262(6) 0.030(3) Uani 1 1 d . . . . .
C2 C 1.1350(16) 0.1271(8) 0.0753(6) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.9152(13) 0.0246(5) 0.3192(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.9525(15) 0.0463(7) 0.2646(6) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.9088(14) 0.2260(7) 0.2159(6) 0.0230(16) Uani 1 1 d . . . . .
O4 O 1.1880(13) -0.1186(6) 0.1029(5) 0.052(2) Uani 1 1 d . . . . .
W2 W 0.29092(6) 0.57864(3) 0.17394(2) 0.01924(12) Uani 1 1 d . . . . .
S3 S 0.2169(5) 0.8384(2) 0.32402(18) 0.0459(9) Uani 1 1 d . . . . .
O6 O 0.4855(12) 0.5332(5) 0.3313(4) 0.0354(19) Uani 1 1 d . . . . .
C17 C 0.1333(16) 0.6061(8) 0.0776(6) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.5353(16) 0.5310(8) 0.1129(6) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.0302(17) 0.6154(8) 0.2287(6) 0.031(3) Uani 1 1 d . . . . .
C20 C 0.4326(14) 0.7199(7) 0.2132(6) 0.0230(16) Uani 1 1 d . . . . .
C16 C 0.4200(15) 0.5510(7) 0.2752(6) 0.025(2) Uani 1 1 d . . . . .
O8 O 0.6644(12) 0.4984(6) 0.0769(5) 0.043(2) Uani 1 1 d . . . . .
O7 O 0.0360(12) 0.6226(6) 0.0275(5) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.1908(14) 0.4464(8) 0.1453(6) 0.023(2) Uani 1 1 d . . . . .
S4 S 0.2286(6) 0.9273(3) 0.5047(2) 0.0529(9) Uani 1 1 d . . . . .
N1 N 0.7863(12) 0.2764(6) 0.1820(5) 0.0242(19) Uani 1 1 d . . . . .
O9 O -0.1208(11) 0.6312(7) 0.2547(5) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.5381(13) 0.7691(6) 0.1763(5) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.4222(15) 0.7678(7) 0.2978(6) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.7112(16) 0.2518(8) 0.1008(6) 0.030(3) Uani 1 1 d . . . . .
H7A H 0.777606 0.195502 0.074823 0.044 Uiso 1 1 calc R U . . .
H7B H 0.741965 0.302512 0.076069 0.044 Uiso 1 1 calc R U . . .
H7C H 0.563297 0.240872 0.096730 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9670(15) 0.2664(7) 0.2990(6) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.9741(17) 0.3143(7) 0.4341(6) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.8703(17) 0.2595(8) 0.3623(6) 0.031(3) Uani 1 1 d . . . . .
H10 H 0.749710 0.223389 0.360425 0.038 Uiso 1 1 calc R U . . .
O10 O 0.1480(13) 0.3685(6) 0.1308(5) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.4905(17) 0.8177(8) 0.4301(6) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.7038(17) 0.3648(8) 0.2223(7) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.710534 0.367746 0.278049 0.054 Uiso 1 1 calc R U . . .
H8B H 0.561571 0.369392 0.202948 0.054 Uiso 1 1 calc R U . . .
H8C H 0.784383 0.416205 0.212693 0.054 Uiso 1 1 calc R U . . .
C12 C 1.1403(18) 0.3616(8) 0.4199(6) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.6448(19) 0.8581(8) 0.2099(8) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.558393 0.908966 0.200904 0.062 Uiso 1 1 calc R U . . .
H22B H 0.772916 0.860310 0.185522 0.062 Uiso 1 1 calc R U . . .
H22C H 0.674160 0.864327 0.265747 0.062 Uiso 1 1 calc R U . . .
C28 C 0.439(2) 0.8959(9) 0.5557(7) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.463550 0.916758 0.610224 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3102(18) 0.8627(8) 0.4199(7) 0.035(3) Uani 1 1 d . . . . .
C24 C 0.5526(17) 0.7628(7) 0.3594(6) 0.030(3) Uani 1 1 d . . . . .
H24 H 0.672016 0.726668 0.355875 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5676(19) 0.8388(9) 0.5115(7) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.690496 0.815728 0.531018 0.051 Uiso 1 1 calc R U . . .
S2 S 1.2673(6) 0.4266(3) 0.50282(19) 0.0514(9) Uani 1 1 d . . . . .
C21 C 0.5651(18) 0.7382(8) 0.0928(7) 0.035(3) Uani 1 1 d . . . . .
H21A H 0.701428 0.712747 0.085719 0.053 Uiso 1 1 calc R U . . .
H21B H 0.549769 0.791001 0.068208 0.053 Uiso 1 1 calc R U . . .
H21C H 0.461926 0.690478 0.068924 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9434(18) 0.3336(8) 0.5156(7) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.834676 0.308372 0.537108 0.047 Uiso 1 1 calc R U . . .
C14 C 1.090(2) 0.3927(9) 0.5576(7) 0.044(3) Uani 1 1 d . . . . .
H14 H 1.094166 0.413317 0.612337 0.053 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
W1 C4 2.031(12) . ?
W1 C5 2.034(11) . ?
W1 C2 2.037(11) . ?
W1 C1 2.042(11) . ?
W1 C3 2.058(11) . ?
W1 C6 2.261(10) . ?
S1 C12 1.730(12) . ?
S1 C9 1.756(10) . ?
C3 O3 1.142(12) . ?
C5 O5 1.152(13) . ?
O2 C2 1.144(12) . ?
C4 O4 1.143(13) . ?
O1 C1 1.132(12) . ?
C6 N1 1.305(12) . ?
C6 C9 1.484(14) . ?
W2 C15 2.008(11) . ?
W2 C18 2.045(11) . ?
W2 C19 2.050(11) . ?
W2 C17 2.055(11) . ?
W2 C16 2.058(11) . ?
W2 C20 2.231(10) . ?
S3 C26 1.726(12) . ?
S3 C23 1.738(10) . ?
O6 C16 1.141(12) . ?
C17 O7 1.131(12) . ?
C18 O8 1.144(12) . ?
C19 O9 1.130(12) . ?
C20 N2 1.313(13) . ?
C20 C23 1.518(15) . ?
C15 O10 1.155(12) . ?
S4 C26 1.718(12) . ?
S4 C28 1.721(14) . ?
N1 C7 1.456(13) . ?
N1 C8 1.472(13) . ?
N2 C22 1.473(14) . ?
N2 C21 1.477(14) . ?
C23 C24 1.356(15) . ?
C9 C10 1.357(15) . ?
C11 C12 1.367(15) . ?
C11 C13 1.441(16) . ?
C11 C10 1.467(15) . ?
C25 C26 1.382(15) . ?
C25 C24 1.423(15) . ?
C25 C27 1.462(16) . ?
C12 S2 1.723(11) . ?
C28 C27 1.362(17) . ?
S2 C14 1.717(14) . ?
C13 C14 1.360(17) . ?

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
C4 W1 C5 89.2(4) . . ?
C4 W1 C2 90.8(5) . . ?
C5 W1 C2 87.6(4) . . ?
C4 W1 C1 89.8(4) . . ?
C5 W1 C1 87.8(4) . . ?
C2 W1 C1 175.4(4) . . ?
C4 W1 C3 87.3(4) . . ?
C5 W1 C3 176.1(4) . . ?
C2 W1 C3 94.3(4) . . ?
C1 W1 C3 90.2(4) . . ?
C4 W1 C6 177.1(4) . . ?
C5 W1 C6 92.3(4) . . ?
C2 W1 C6 91.7(4) . . ?
C1 W1 C6 87.8(4) . . ?
C3 W1 C6 91.0(4) . . ?
C12 S1 C9 90.8(5) . . ?
O3 C3 W1 178.5(9) . . ?
O5 C5 W1 175.6(10) . . ?
O4 C4 W1 179.1(10) . . ?
O2 C2 W1 177.6(9) . . ?
O1 C1 W1 177.4(9) . . ?
N1 C6 C9 114.7(9) . . ?
N1 C6 W1 129.3(8) . . ?
C9 C6 W1 116.0(6) . . ?
C15 W2 C18 85.3(4) . . ?
C15 W2 C19 89.6(4) . . ?
C18 W2 C19 174.4(4) . . ?
C15 W2 C17 91.1(4) . . ?
C18 W2 C17 92.0(4) . . ?
C19 W2 C17 85.7(4) . . ?
C15 W2 C16 87.2(4) . . ?
C18 W2 C16 93.5(4) . . ?
C19 W2 C16 88.5(4) . . ?
C17 W2 C16 174.0(4) . . ?
C15 W2 C20 173.4(4) . . ?
C18 W2 C20 91.7(4) . . ?
C19 W2 C20 93.6(4) . . ?
C17 W2 C20 94.8(4) . . ?
C16 W2 C20 87.1(4) . . ?
C26 S3 C23 91.1(5) . . ?
O7 C17 W2 175.5(9) . . ?
O8 C18 W2 175.0(10) . . ?
O9 C19 W2 175.1(10) . . ?
N2 C20 C23 111.8(9) . . ?
N2 C20 W2 130.8(8) . . ?
C23 C20 W2 117.2(7) . . ?
O6 C16 W2 177.3(9) . . ?
O10 C15 W2 174.7(8) . . ?
C26 S4 C28 90.3(6) . . ?
C6 N1 C7 124.6(9) . . ?
C6 N1 C8 123.7(9) . . ?
C7 N1 C8 111.6(8) . . ?
C20 N2 C22 126.6(9) . . ?
C20 N2 C21 121.9(9) . . ?
C22 N2 C21 111.4(9) . . ?
C24 C23 C20 128.9(9) . . ?
C24 C23 S3 112.4(8) . . ?
C20 C23 S3 118.7(7) . . ?
C10 C9 C6 129.5(9) . . ?
C10 C9 S1 112.4(8) . . ?
C6 C9 S1 118.0(7) . . ?
C12 C11 C13 111.4(10) . . ?
C12 C11 C10 111.7(10) . . ?
C13 C11 C10 136.8(11) . . ?
C9 C10 C11 112.1(10) . . ?
C26 C25 C24 112.6(10) . . ?
C26 C25 C27 110.9(11) . . ?
C24 C25 C27 136.5(11) . . ?
C11 C12 S2 113.3(9) . . ?
C11 C12 S1 113.0(8) . . ?
S2 C12 S1 133.8(7) . . ?
C27 C28 S4 114.5(10) . . ?
C25 C26 S4 113.5(9) . . ?
C25 C26 S3 111.5(9) . . ?
S4 C26 S3 134.9(7) . . ?
C23 C24 C25 112.4(9) . . ?
C28 C27 C25 110.7(11) . . ?
C14 S2 C12 90.1(6) . . ?
C14 C13 C11 111.3(11) . . ?
C13 C14 S2 113.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C6 N1 C7 179.0(9) . . . . ?
W1 C6 N1 C7 -3.7(15) . . . . ?
C9 C6 N1 C8 -2.2(14) . . . . ?
W1 C6 N1 C8 175.1(8) . . . . ?
C23 C20 N2 C22 2.7(14) . . . . ?
W2 C20 N2 C22 -172.8(8) . . . . ?
C23 C20 N2 C21 -178.3(9) . . . . ?
W2 C20 N2 C21 6.3(15) . . . . ?
N2 C20 C23 C24 -88.7(14) . . . . ?
W2 C20 C23 C24 87.4(12) . . . . ?
N2 C20 C23 S3 92.6(10) . . . . ?
W2 C20 C23 S3 -91.3(8) . . . . ?
C26 S3 C23 C24 0.6(9) . . . . ?
C26 S3 C23 C20 179.6(9) . . . . ?
N1 C6 C9 C10 87.0(14) . . . . ?
W1 C6 C9 C10 -90.6(12) . . . . ?
N1 C6 C9 S1 -88.4(10) . . . . ?
W1 C6 C9 S1 94.0(8) . . . . ?
C12 S1 C9 C10 0.6(9) . . . . ?
C12 S1 C9 C6 176.7(8) . . . . ?
C6 C9 C10 C11 -177.1(10) . . . . ?
S1 C9 C10 C11 -1.5(12) . . . . ?
C12 C11 C10 C9 1.8(14) . . . . ?
C13 C11 C10 C9 179.4(12) . . . . ?
C13 C11 C12 S2 2.0(13) . . . . ?
C10 C11 C12 S2 -179.8(8) . . . . ?
C13 C11 C12 S1 -179.6(8) . . . . ?
C10 C11 C12 S1 -1.4(13) . . . . ?
C9 S1 C12 C11 0.5(9) . . . . ?
C9 S1 C12 S2 178.5(10) . . . . ?
C26 S4 C28 C27 -0.1(11) . . . . ?
C24 C25 C26 S4 178.6(8) . . . . ?
C27 C25 C26 S4 -1.0(13) . . . . ?
C24 C25 C26 S3 -0.3(13) . . . . ?
C27 C25 C26 S3 -179.9(9) . . . . ?
C28 S4 C26 C25 0.7(10) . . . . ?
C28 S4 C26 S3 179.2(10) . . . . ?
C23 S3 C26 C25 -0.2(9) . . . . ?
C23 S3 C26 S4 -178.7(10) . . . . ?
C20 C23 C24 C25 -179.7(10) . . . . ?
S3 C23 C24 C25 -0.9(13) . . . . ?
C26 C25 C24 C23 0.8(15) . . . . ?
C27 C25 C24 C23 -179.7(13) . . . . ?
S4 C28 C27 C25 -0.5(15) . . . . ?
C26 C25 C27 C28 1.0(15) . . . . ?
C24 C25 C27 C28 -178.5(13) . . . . ?
C11 C12 S2 C14 -1.7(10) . . . . ?
S1 C12 S2 C14 -179.7(10) . . . . ?
C12 C11 C13 C14 -1.2(15) . . . . ?
C10 C11 C13 C14 -178.8(12) . . . . ?
C11 C13 C14 S2 -0.1(14) . . . . ?
C12 S2 C14 C13 1.0(11) . . . . ?

_refine_diff_density_max         3.187
_refine_diff_density_min         -5.371
_refine_diff_density_rms         0.273



####################################################################### 
# 
# 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_cu_ZL352HexF4_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2061168'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H9 N O S2'
_chemical_formula_weight         211.29

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'
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'
S S 0.3331 0.5567 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   27.501(2)
_cell_length_b                   5.8805(4)
_cell_length_c                   11.7976(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.085(4)
_cell_angle_gamma                90
_cell_volume                     1893.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9331
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      73.38

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    4.746
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1734 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55462
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.239
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3734
_reflns_number_gt                2943
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0605P)²+0.8582P] 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         3734
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
S1 S 0.89568(2) 0.91874(13) 0.46465(5) 0.03244(18) Uani 1 1 d . . . . .
S2 S 0.96623(3) 1.27308(12) 0.60466(6) 0.03580(19) Uani 1 1 d . . . . .
S3 S 0.59691(2) 0.17342(12) 0.53119(5) 0.03016(17) Uani 1 1 d . . . . .
S4 S 0.53223(3) -0.23379(12) 0.60262(6) 0.03473(18) Uani 1 1 d . . . . .
O1 O 0.81941(7) 0.6277(4) 0.37987(15) 0.0471(6) Uani 1 1 d . . . . .
O2 O 0.66337(7) 0.5130(4) 0.50444(14) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.80731(8) 0.4203(4) 0.53467(18) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.69018(7) 0.6242(4) 0.68353(17) 0.0271(5) Uani 1 1 d . . . . .
C1 C 0.96302(10) 1.2624(5) 0.7505(2) 0.0355(6) Uani 1 1 d . . . . .
H1 H 0.981257 1.360334 0.803983 0.043 Uiso 1 1 calc R U . . .
C2 C 0.93201(10) 1.1011(5) 0.7807(2) 0.0324(6) Uani 1 1 d . . . . .
H2 H 0.926234 1.072283 0.857149 0.039 Uiso 1 1 calc R U . . .
C3 C 0.90893(9) 0.9789(4) 0.6837(2) 0.0270(5) Uani 1 1 d . . . . .
C4 C 0.92438(9) 1.0545(4) 0.5832(2) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.87336(9) 0.8033(4) 0.6644(2) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.858650 0.730349 0.723424 0.031 Uiso 1 1 calc R U . . .
C6 C 0.86275(9) 0.7513(4) 0.5512(2) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.82811(9) 0.5943(5) 0.4844(2) 0.0298(6) Uani 1 1 d . . . . .
C8 C 0.81578(11) 0.3631(5) 0.6559(2) 0.0378(7) Uani 1 1 d . . . . .
H8A H 0.807269 0.203343 0.666392 0.057 Uiso 1 1 calc R U . . .
H8B H 0.795365 0.460259 0.698227 0.057 Uiso 1 1 calc R U . . .
H8C H 0.850387 0.387444 0.684343 0.057 Uiso 1 1 calc R U . . .
C9 C 0.77295(11) 0.2753(5) 0.4641(3) 0.0405(7) Uani 1 1 d . . . . .
H9A H 0.766917 0.338566 0.386756 0.061 Uiso 1 1 calc R U . . .
H9B H 0.742017 0.267444 0.497180 0.061 Uiso 1 1 calc R U . . .
H9C H 0.786780 0.122179 0.460702 0.061 Uiso 1 1 calc R U . . .
C10 C 0.54015(10) -0.2852(5) 0.7484(2) 0.0360(6) Uani 1 1 d . . . . .
H10 H 0.523361 -0.402458 0.783087 0.043 Uiso 1 1 calc R U . . .
C11 C 0.57205(10) -0.1447(5) 0.8076(2) 0.0364(6) Uani 1 1 d . . . . .
H11 H 0.580365 -0.150805 0.888083 0.044 Uiso 1 1 calc R U . . .
C12 C 0.59231(9) 0.0170(5) 0.7344(2) 0.0277(5) Uani 1 1 d . . . . .
C13 C 0.57360(9) -0.0141(4) 0.6217(2) 0.0259(5) Uani 1 1 d . . . . .
C14 C 0.62692(9) 0.1981(5) 0.7484(2) 0.0277(6) Uani 1 1 d . . . . .
H14 H 0.643873 0.242843 0.819933 0.033 Uiso 1 1 calc R U . . .
C15 C 0.63298(8) 0.3004(4) 0.64664(19) 0.0227(5) Uani 1 1 d . . . . .
C16 C 0.66335(9) 0.4874(4) 0.60838(19) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.68945(12) 0.6261(6) 0.8067(2) 0.0445(8) Uani 1 1 d . . . . .
H17A H 0.655937 0.599408 0.823790 0.067 Uiso 1 1 calc R U . . .
H17B H 0.700901 0.774088 0.837480 0.067 Uiso 1 1 calc R U . . .
H17C H 0.711009 0.506033 0.841738 0.067 Uiso 1 1 calc R U . . .
C18 C 0.71876(10) 0.8037(5) 0.6370(2) 0.0348(6) Uani 1 1 d . . . . .
H18A H 0.733779 0.744168 0.572000 0.052 Uiso 1 1 calc R U . . .
H18B H 0.744473 0.856058 0.696229 0.052 Uiso 1 1 calc R U . . .
H18C H 0.697173 0.931306 0.611765 0.052 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
S1 C4 1.716(3) . ?
S1 C6 1.750(2) . ?
S2 C4 1.723(3) . ?
S2 C1 1.735(3) . ?
S3 C13 1.714(3) . ?
S3 C15 1.750(2) . ?
S4 C13 1.718(3) . ?
S4 C10 1.733(3) . ?
O1 C7 1.242(3) . ?
O2 C16 1.236(3) . ?
N1 C7 1.346(3) . ?
N1 C9 1.456(3) . ?
N1 C8 1.459(3) . ?
N2 C16 1.348(3) . ?
N2 C17 1.456(3) . ?
N2 C18 1.463(3) . ?
C1 C2 1.352(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.432(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 C5 1.422(4) . ?
C5 C6 1.365(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.482(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.337(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.441(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 C14 1.424(4) . ?
C14 C15 1.371(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.484(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C4 S1 C6 90.29(12) . . ?
C4 S2 C1 90.24(13) . . ?
C13 S3 C15 90.52(12) . . ?
C13 S4 C10 90.05(13) . . ?
C7 N1 C9 118.3(2) . . ?
C7 N1 C8 125.6(2) . . ?
C9 N1 C8 116.1(2) . . ?
C16 N2 C17 126.0(2) . . ?
C16 N2 C18 117.4(2) . . ?
C17 N2 C18 116.3(2) . . ?
C2 C1 S2 113.4(2) . . ?
C2 C1 H1 123.3 . . ?
S2 C1 H1 123.3 . . ?
C1 C2 C3 111.9(2) . . ?
C1 C2 H2 124.0 . . ?
C3 C2 H2 124.0 . . ?
C4 C3 C5 112.0(2) . . ?
C4 C3 C2 111.8(2) . . ?
C5 C3 C2 136.2(2) . . ?
C3 C4 S1 113.0(2) . . ?
C3 C4 S2 112.60(19) . . ?
S1 C4 S2 134.32(16) . . ?
C6 C5 C3 112.3(2) . . ?
C6 C5 H5 123.9 . . ?
C3 C5 H5 123.9 . . ?
C5 C6 C7 134.9(2) . . ?
C5 C6 S1 112.42(19) . . ?
C7 C6 S1 112.61(17) . . ?
O1 C7 N1 121.2(2) . . ?
O1 C7 C6 117.6(2) . . ?
N1 C7 C6 121.3(2) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S4 113.8(2) . . ?
C11 C10 H10 123.1 . . ?
S4 C10 H10 123.1 . . ?
C10 C11 C12 111.9(2) . . ?
C10 C11 H11 124.1 . . ?
C12 C11 H11 124.1 . . ?
C13 C12 C14 112.0(2) . . ?
C13 C12 C11 111.4(2) . . ?
C14 C12 C11 136.6(2) . . ?
C12 C13 S3 113.1(2) . . ?
C12 C13 S4 112.9(2) . . ?
S3 C13 S4 133.99(15) . . ?
C15 C14 C12 112.3(2) . . ?
C15 C14 H14 123.9 . . ?
C12 C14 H14 123.9 . . ?
C14 C15 C16 136.5(2) . . ?
C14 C15 S3 112.05(19) . . ?
C16 C15 S3 111.45(17) . . ?
O2 C16 N2 120.8(2) . . ?
O2 C16 C15 117.5(2) . . ?
N2 C16 C15 121.7(2) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C4 S2 C1 C2 0.2(2) . . . . ?
S2 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C5 -177.6(3) . . . . ?
C5 C3 C4 S1 1.0(3) . . . . ?
C2 C3 C4 S1 -177.70(18) . . . . ?
C5 C3 C4 S2 178.26(18) . . . . ?
C2 C3 C4 S2 -0.4(3) . . . . ?
C6 S1 C4 C3 -1.1(2) . . . . ?
C6 S1 C4 S2 -177.6(2) . . . . ?
C1 S2 C4 C3 0.1(2) . . . . ?
C1 S2 C4 S1 176.6(2) . . . . ?
C4 C3 C5 C6 -0.2(3) . . . . ?
C2 C3 C5 C6 178.0(3) . . . . ?
C3 C5 C6 C7 -177.0(3) . . . . ?
C3 C5 C6 S1 -0.6(3) . . . . ?
C4 S1 C6 C5 1.0(2) . . . . ?
C4 S1 C6 C7 178.2(2) . . . . ?
C9 N1 C7 O1 -1.9(4) . . . . ?
C8 N1 C7 O1 178.6(3) . . . . ?
C9 N1 C7 C6 178.9(2) . . . . ?
C8 N1 C7 C6 -0.5(4) . . . . ?
C5 C6 C7 O1 162.9(3) . . . . ?
S1 C6 C7 O1 -13.5(3) . . . . ?
C5 C6 C7 N1 -17.9(5) . . . . ?
S1 C6 C7 N1 165.7(2) . . . . ?
C13 S4 C10 C11 0.0(2) . . . . ?
S4 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 C14 -179.1(3) . . . . ?
C14 C12 C13 S3 -0.3(3) . . . . ?
C11 C12 C13 S3 -179.62(19) . . . . ?
C14 C12 C13 S4 179.33(18) . . . . ?
C11 C12 C13 S4 0.0(3) . . . . ?
C15 S3 C13 C12 -0.2(2) . . . . ?
C15 S3 C13 S4 -179.7(2) . . . . ?
C10 S4 C13 C12 0.0(2) . . . . ?
C10 S4 C13 S3 179.5(2) . . . . ?
C13 C12 C14 C15 0.8(3) . . . . ?
C11 C12 C14 C15 179.9(3) . . . . ?
C12 C14 C15 C16 -178.7(3) . . . . ?
C12 C14 C15 S3 -0.9(3) . . . . ?
C13 S3 C15 C14 0.6(2) . . . . ?
C13 S3 C15 C16 178.98(18) . . . . ?
C17 N2 C16 O2 173.4(3) . . . . ?
C18 N2 C16 O2 0.4(4) . . . . ?
C17 N2 C16 C15 -6.9(4) . . . . ?
C18 N2 C16 C15 -179.8(2) . . . . ?
C14 C15 C16 O2 170.6(3) . . . . ?
S3 C15 C16 O2 -7.2(3) . . . . ?
C14 C15 C16 N2 -9.1(4) . . . . ?
S3 C15 C16 N2 173.10(19) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_mo_ZL338_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2061167'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H13 Cl Li0 N O Pt0.50 S2'
_chemical_formula_weight         372.34

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'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 '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'
Pt Pt -1.7033 8.3905 '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'

_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.
;

# start Validation Reply Form
_vrf_PLAT601_mo_ZL338_0m_a       
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of 122 Ang**3
RESPONSE: A total of two THF molecules have already been modeled to take up a considerable portion of space with the specified amount of electron density observed. No suitable solvent molecules could be modeled using the residual electron density observed in the remaining space.
;
# end Validation Reply Form


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

_cell_length_a                   6.9280(10)
_cell_length_b                   13.774(2)
_cell_length_c                   15.184(3)
_cell_angle_alpha                100.047(5)
_cell_angle_beta                 96.161(5)
_cell_angle_gamma                90.884(5)
_cell_volume                     1417.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.44

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    5.454
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.4946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44056
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5801
_reflns_number_gt                5552
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0198P)²+1.7013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5801
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.53703(2) 0.92291(2) 0.61469(2) 0.01339(4) Uani 1 1 d . . . . .
O1 O 0.8048(5) 0.6017(3) 0.7646(2) 0.0721(10) Uani 1 1 d . . . . .
N1 N 0.1629(4) 0.9867(2) 0.65408(18) 0.0228(5) Uani 1 1 d . . . . .
H1A H 0.056(5) 0.994(3) 0.683(2) 0.034 Uiso 1 1 d . U . . .
H1B H 0.158(5) 0.998(3) 0.603(3) 0.034 Uiso 1 1 d . U . . .
C1 C 0.3188(4) 0.9484(2) 0.68759(18) 0.0167(5) Uani 1 1 d . . . . .
S1 S 0.12237(11) 0.94744(6) 0.83924(5) 0.02988(17) Uani 1 1 d . . . . .
Cl1 Cl 0.73417(9) 1.04676(5) 0.71589(4) 0.01910(13) Uani 1 1 d . . . . .
Cl2 Cl 0.78659(10) 0.89436(5) 0.51833(4) 0.02163(14) Uani 1 1 d . . . . .
O2 O 0.0365(4) 0.71318(19) 0.31143(16) 0.0448(6) Uani 1 1 d . . . . .
N2 N 0.2728(4) 0.84289(19) 0.46018(16) 0.0251(5) Uani 1 1 d . . . . .
H2A H 0.199190 0.796866 0.423807 0.038 Uiso 1 1 calc R U . . .
H2B H 0.279417 0.902959 0.448056 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3233(4) 0.9263(2) 0.77779(18) 0.0182(6) Uani 1 1 d . . . . .
S2 S 0.19999(14) 0.90855(7) 1.03737(6) 0.0366(2) Uani 1 1 d . . . . .
S3 S 0.49835(11) 0.69445(5) 0.64299(5) 0.02319(15) Uani 1 1 d . . . . .
C3 C 0.4831(4) 0.8926(2) 0.82657(18) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.604329 0.877564 0.804437 0.025 Uiso 1 1 calc R U . . .
S4 S 0.45967(13) 0.47040(6) 0.66145(6) 0.03154(18) Uani 1 1 d . . . . .
C4 C 0.4375(4) 0.8840(2) 0.91558(19) 0.0218(6) Uani 1 1 d . . . . .
C8 C 0.3716(4) 0.8222(2) 0.53167(17) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.4306(5) 0.8673(2) 1.0635(2) 0.0351(8) Uani 1 1 d . . . . .
H7 H 0.474678 0.852938 1.121105 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5396(5) 0.8576(2) 0.9969(2) 0.0266(7) Uani 1 1 d . . . . .
H6 H 0.669317 0.836033 1.001201 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2513(5) 0.9118(2) 0.9294(2) 0.0256(6) Uani 1 1 d . . . . .
C9 C 0.3565(4) 0.7224(2) 0.54906(18) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.2527(4) 0.6414(2) 0.49979(19) 0.0200(6) Uani 1 1 d . . . . .
H10 H 0.167842 0.642935 0.446632 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2871(4) 0.5555(2) 0.5374(2) 0.0211(6) Uani 1 1 d . . . . .
C12 C 0.4159(4) 0.5740(2) 0.61506(19) 0.0231(6) Uani 1 1 d . . . . .
C13 C 0.2241(4) 0.4536(2) 0.5151(2) 0.0259(6) Uani 1 1 d . . . . .
H13 H 0.136436 0.426709 0.463869 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3033(5) 0.4010(2) 0.5751(2) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.276863 0.332389 0.570948 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1440(6) 0.7419(3) 0.2726(3) 0.0470(9) Uani 1 1 d . . . . .
H15A H -0.187597 0.802047 0.310011 0.056 Uiso 1 1 calc R U . . .
H15B H -0.244331 0.688640 0.267294 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1101(6) 0.7618(3) 0.1807(2) 0.0406(9) Uani 1 1 d . . . . .
H16A H -0.230677 0.750237 0.138483 0.049 Uiso 1 1 calc R U . . .
H16B H -0.060409 0.830287 0.184030 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0400(7) 0.6883(3) 0.1532(3) 0.0514(10) Uani 1 1 d . . . . .
H17A H 0.122168 0.712092 0.111379 0.062 Uiso 1 1 calc R U . . .
H17B H -0.021579 0.623636 0.124251 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1568(7) 0.6814(3) 0.2415(3) 0.0569(12) Uani 1 1 d . . . . .
H18A H 0.195094 0.612584 0.242354 0.068 Uiso 1 1 calc R U . . .
H18B H 0.276036 0.724084 0.250151 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9884(8) 0.5985(5) 0.7340(4) 0.0871(19) Uani 1 1 d . . . . .
H19A H 0.999131 0.647083 0.693589 0.105 Uiso 1 1 calc R U . . .
H19B H 1.008211 0.532029 0.699765 0.105 Uiso 1 1 calc R U . . .
C20 C 1.1368(10) 0.6218(7) 0.8127(4) 0.112(3) Uani 1 1 d . . . . .
H20A H 1.228917 0.674699 0.805342 0.134 Uiso 1 1 calc R U . . .
H20B H 1.210291 0.562742 0.822236 0.134 Uiso 1 1 calc R U . . .
C21 C 1.0192(10) 0.6557(5) 0.8897(4) 0.096(2) Uani 1 1 d . . . . .
H21A H 1.002143 0.602853 0.925178 0.115 Uiso 1 1 calc R U . . .
H21B H 1.080200 0.714931 0.930118 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8367(10) 0.6778(5) 0.8432(4) 0.101(2) Uani 1 1 d . . . . .
H22A H 0.730358 0.676547 0.881639 0.122 Uiso 1 1 calc R U . . .
H22B H 0.844529 0.743721 0.825890 0.122 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 C8 1.964(3) . ?
Pt1 C1 1.968(3) . ?
Pt1 Cl2 2.3765(7) . ?
Pt1 Cl1 2.3874(7) . ?
O1 C19 1.399(6) . ?
O1 C22 1.440(6) . ?
N1 C1 1.303(4) . ?
N1 H1A 0.89(4) . ?
N1 H1B 0.81(4) . ?
C1 C2 1.451(4) . ?
S1 C5 1.702(3) . ?
S1 C2 1.758(3) . ?
O2 C15 1.417(5) . ?
O2 C18 1.433(5) . ?
N2 C8 1.297(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C2 C3 1.396(4) . ?
S2 C5 1.722(3) . ?
S2 C7 1.733(4) . ?
S3 C12 1.712(3) . ?
S3 C9 1.746(3) . ?
C3 C4 1.445(4) . ?
C3 H3 0.9500 . ?
S4 C12 1.715(3) . ?
S4 C14 1.741(3) . ?
C4 C5 1.379(4) . ?
C4 C6 1.461(4) . ?
C8 C9 1.449(4) . ?
C7 C6 1.315(5) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C9 C10 1.374(4) . ?
C10 C11 1.413(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 C13 1.434(4) . ?
C13 C14 1.339(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.509(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.503(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.508(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.477(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.508(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.444(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
C8 Pt1 C1 88.50(11) . . ?
C8 Pt1 Cl2 89.37(8) . . ?
C1 Pt1 Cl2 176.18(8) . . ?
C8 Pt1 Cl1 179.18(8) . . ?
C1 Pt1 Cl1 90.84(8) . . ?
Cl2 Pt1 Cl1 91.26(3) . . ?
C19 O1 C22 101.4(4) . . ?
C1 N1 H1A 122(2) . . ?
C1 N1 H1B 119(3) . . ?
H1A N1 H1B 119(4) . . ?
N1 C1 C2 118.1(3) . . ?
N1 C1 Pt1 119.1(2) . . ?
C2 C1 Pt1 122.8(2) . . ?
C5 S1 C2 90.03(14) . . ?
C15 O2 C18 109.1(3) . . ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C3 C2 C1 125.6(3) . . ?
C3 C2 S1 113.1(2) . . ?
C1 C2 S1 121.2(2) . . ?
C5 S2 C7 90.11(16) . . ?
C12 S3 C9 90.19(14) . . ?
C2 C3 C4 110.2(3) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
C12 S4 C14 90.15(15) . . ?
C5 C4 C3 112.2(3) . . ?
C5 C4 C6 110.9(3) . . ?
C3 C4 C6 136.8(3) . . ?
N2 C8 C9 118.2(2) . . ?
N2 C8 Pt1 121.2(2) . . ?
C9 C8 Pt1 120.59(19) . . ?
C6 C7 S2 114.4(3) . . ?
C6 C7 H7 122.8 . . ?
S2 C7 H7 122.8 . . ?
C7 C6 C4 112.0(3) . . ?
C7 C6 H6 124.0 . . ?
C4 C6 H6 124.0 . . ?
C4 C5 S1 114.5(2) . . ?
C4 C5 S2 112.6(2) . . ?
S1 C5 S2 132.82(19) . . ?
C10 C9 C8 129.9(3) . . ?
C10 C9 S3 112.4(2) . . ?
C8 C9 S3 117.5(2) . . ?
C9 C10 C11 112.1(3) . . ?
C9 C10 H10 123.9 . . ?
C11 C10 H10 123.9 . . ?
C12 C11 C10 112.0(3) . . ?
C12 C11 C13 111.7(3) . . ?
C10 C11 C13 136.3(3) . . ?
C11 C12 S3 113.2(2) . . ?
C11 C12 S4 112.6(2) . . ?
S3 C12 S4 134.15(19) . . ?
C14 C13 C11 112.0(3) . . ?
C14 C13 H13 124.0 . . ?
C11 C13 H13 124.0 . . ?
C13 C14 S4 113.6(2) . . ?
C13 C14 H14 123.2 . . ?
S4 C14 H14 123.2 . . ?
O2 C15 C16 106.1(3) . . ?
O2 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 102.4(3) . . ?
C17 C16 H16A 111.3 . . ?
C15 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C16 C17 C18 103.0(3) . . ?
C16 C17 H17A 111.2 . . ?
C18 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C18 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
O2 C18 C17 107.3(3) . . ?
O2 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
O2 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
O1 C19 C20 108.5(4) . . ?
O1 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O1 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 C21 103.5(5) . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C21 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
C22 C21 C20 101.9(5) . . ?
C22 C21 H21A 111.4 . . ?
C20 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
C20 C21 H21B 111.4 . . ?
H21A C21 H21B 109.2 . . ?
O1 C22 C21 105.1(4) . . ?
O1 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?

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
N1 C1 C2 C3 -174.6(3) . . . . ?
Pt1 C1 C2 C3 5.4(4) . . . . ?
N1 C1 C2 S1 1.6(4) . . . . ?
Pt1 C1 C2 S1 -178.35(14) . . . . ?
C5 S1 C2 C3 0.1(2) . . . . ?
C5 S1 C2 C1 -176.6(2) . . . . ?
C1 C2 C3 C4 176.8(3) . . . . ?
S1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C3 C4 C6 -177.2(3) . . . . ?
C5 S2 C7 C6 0.7(3) . . . . ?
S2 C7 C6 C4 -0.3(4) . . . . ?
C5 C4 C6 C7 -0.5(4) . . . . ?
C3 C4 C6 C7 176.1(3) . . . . ?
C3 C4 C5 S1 0.7(4) . . . . ?
C6 C4 C5 S1 178.2(2) . . . . ?
C3 C4 C5 S2 -176.5(2) . . . . ?
C6 C4 C5 S2 1.0(3) . . . . ?
C2 S1 C5 C4 -0.5(3) . . . . ?
C2 S1 C5 S2 176.0(3) . . . . ?
C7 S2 C5 C4 -0.9(3) . . . . ?
C7 S2 C5 S1 -177.5(3) . . . . ?
N2 C8 C9 C10 1.2(4) . . . . ?
Pt1 C8 C9 C10 -179.0(2) . . . . ?
N2 C8 C9 S3 177.3(2) . . . . ?
Pt1 C8 C9 S3 -2.8(3) . . . . ?
C12 S3 C9 C10 -0.2(2) . . . . ?
C12 S3 C9 C8 -177.0(2) . . . . ?
C8 C9 C10 C11 176.2(3) . . . . ?
S3 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C13 -178.8(3) . . . . ?
C10 C11 C12 S3 -0.5(3) . . . . ?
C13 C11 C12 S3 178.9(2) . . . . ?
C10 C11 C12 S4 -179.9(2) . . . . ?
C13 C11 C12 S4 -0.5(3) . . . . ?
C9 S3 C12 C11 0.4(2) . . . . ?
C9 S3 C12 S4 179.5(2) . . . . ?
C14 S4 C12 C11 0.2(2) . . . . ?
C14 S4 C12 S3 -179.0(3) . . . . ?
C12 C11 C13 C14 0.6(4) . . . . ?
C10 C11 C13 C14 179.8(3) . . . . ?
C11 C13 C14 S4 -0.4(3) . . . . ?
C12 S4 C14 C13 0.1(3) . . . . ?
C18 O2 C15 C16 -19.8(4) . . . . ?
O2 C15 C16 C17 33.1(4) . . . . ?
C15 C16 C17 C18 -32.9(4) . . . . ?
C15 O2 C18 C17 -1.7(5) . . . . ?
C16 C17 C18 O2 22.3(5) . . . . ?
C22 O1 C19 C20 32.8(7) . . . . ?
O1 C19 C20 C21 -9.4(8) . . . . ?
C19 C20 C21 C22 -17.8(8) . . . . ?
C19 O1 C22 C21 -45.1(7) . . . . ?
C20 C21 C22 O1 38.8(8) . . . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.092




