# 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_sample2
_database_code_depnum_ccdc_archive 'CCDC 2049882'
loop_
_audit_author_name
_audit_author_address
'Gonela Vijaykumar'
;IISER KOLKATA
India
;
_audit_update_record             
;
2020-12-12 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2020-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C15 H13 Cl O3 Pt S), C H Cl3'
_chemical_formula_sum            'C31 H27 Cl5 O6 Pt2 S2'
_chemical_formula_weight         1127.08
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   13.4285(7)
_cell_length_b                   15.7599(9)
_cell_length_c                   16.4621(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3483.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9960
_cell_measurement_theta_min      2.3560
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22167
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5339
_reflns_number_total             7112
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.240
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C9A(H9A), C3A(H3A), C2B(H2B), C2A(H2A), C9B(H9B), C10B(H10B),
 C5A(H5A), C3B(H3B), C6B(H6B), C5B(H5B), C7A(H7A), C7B(H7B), C6A(H6A)
2.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C14B(H14D,
 H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1A Pt 0.50199(3) 0.12645(2) 0.32589(2) 0.05732(12) Uani 1 d . . .
Pt1B Pt 0.23478(3) 0.09961(2) 0.29537(2) 0.05736(12) Uani 1 d . . .
S1A S 0.5415(2) 0.17003(17) 0.20414(18) 0.0702(7) Uani 1 d . . .
Cl1A Cl 0.5295(2) -0.01261(16) 0.2922(2) 0.0831(8) Uani 1 d . . .
S1B S 0.2232(2) -0.03475(17) 0.32961(18) 0.0736(8) Uani 1 d . . .
O2B O 0.2368(6) 0.2227(4) 0.2636(3) 0.0626(17) Uani 1 d . . .
C11B C 0.2362(7) 0.2860(6) 0.3135(6) 0.058(2) Uani 1 d . . .
Cl1B Cl 0.2359(3) 0.06709(18) 0.16009(17) 0.0887(9) Uani 1 d . . .
O2A O 0.4855(5) 0.2490(4) 0.3574(4) 0.0622(17) Uani 1 d . . .
O1A O 0.4757(4) 0.0885(4) 0.4392(4) 0.0645(18) Uani 1 d . . .
O1B O 0.2331(5) 0.1285(5) 0.4134(4) 0.0675(17) Uani 1 d . . .
C12B C 0.2313(6) 0.2814(6) 0.3995(6) 0.054(2) Uani 1 d . . .
C11A C 0.4820(6) 0.2766(6) 0.4315(5) 0.053(2) Uani 1 d . . .
C1B C 0.2295(7) 0.2038(7) 0.4435(6) 0.059(2) Uani 1 d . . .
C12A C 0.4761(6) 0.2267(6) 0.5013(5) 0.049(2) Uani 1 d . . .
C10A C 0.4885(7) 0.3670(6) 0.4376(6) 0.063(2) Uani 1 d . . .
H10A H 0.4952 0.3990 0.3905 0.076 Uiso 1 calc . . R
C9A C 0.4851(8) 0.4061(7) 0.5087(6) 0.068(3) Uani 1 d . . .
H9A H 0.4883 0.4651 0.5100 0.081 Uiso 1 calc . . R
C8A C 0.4766(7) 0.3604(7) 0.5836(6) 0.061(3) Uani 1 d . . .
C4A C 0.4615(7) 0.2237(9) 0.6525(6) 0.073(3) Uani 1 d . . .
C3A C 0.4551(8) 0.1346(9) 0.6488(7) 0.080(3) Uani 1 d . . .
H3A H 0.4464 0.1042 0.6967 0.096 Uiso 1 calc . . R
C13A C 0.4723(6) 0.2710(7) 0.5775(6) 0.060(3) Uani 1 d . . .
C2B C 0.2265(7) 0.2033(8) 0.5292(6) 0.070(3) Uani 1 d . . .
H2B H 0.2253 0.1519 0.5569 0.084 Uiso 1 calc . . R
C1A C 0.4706(6) 0.1361(6) 0.5022(6) 0.054(2) Uani 1 d . . .
C2A C 0.4612(7) 0.0919(8) 0.5783(7) 0.071(3) Uani 1 d . . .
H2A H 0.4593 0.0329 0.5786 0.086 Uiso 1 calc . . R
C13B C 0.2278(7) 0.3603(7) 0.4435(6) 0.063(3) Uani 1 d . . .
C9B C 0.2348(8) 0.4396(7) 0.3186(8) 0.084(3) Uani 1 d . . .
H9B H 0.2369 0.4912 0.2911 0.101 Uiso 1 calc . . R
C10B C 0.2369(9) 0.3665(7) 0.2753(7) 0.078(3) Uani 1 d . . .
H10B H 0.2388 0.3692 0.2189 0.093 Uiso 1 calc . . R
C5A C 0.4520(9) 0.2678(10) 0.7252(7) 0.085(4) Uani 1 d . . .
H5A H 0.4424 0.2374 0.7730 0.101 Uiso 1 calc . . R
O3A O 0.6454(5) 0.1931(6) 0.1942(5) 0.105(3) Uani 1 d . . .
C3B C 0.2252(8) 0.2762(11) 0.5709(7) 0.087(4) Uani 1 d . . .
H3B H 0.2237 0.2745 0.6273 0.104 Uiso 1 calc . . R
C14A C 0.4646(10) 0.2567(7) 0.1773(7) 0.099(4) Uani 1 d . . .
H14A H 0.3978 0.2370 0.1689 0.149 Uiso 1 calc . . GR
H14B H 0.4891 0.2821 0.1283 0.149 Uiso 1 calc . . GR
H14C H 0.4653 0.2979 0.2203 0.149 Uiso 1 calc . . GR
C6B C 0.2200(13) 0.5107(11) 0.5331(11) 0.130(7) Uani 1 d . . .
H6B H 0.2122 0.5608 0.5622 0.156 Uiso 1 calc . . R
C5B C 0.2251(9) 0.4338(12) 0.5744(9) 0.102(5) Uani 1 d . . .
H5B H 0.2279 0.4335 0.6309 0.122 Uiso 1 calc . . R
C15A C 0.5096(12) 0.0975(8) 0.1264(6) 0.107(4) Uani 1 d . . .
H15A H 0.5406 0.0437 0.1370 0.161 Uiso 1 calc . . GR
H15B H 0.5322 0.1189 0.0750 0.161 Uiso 1 calc . . GR
H15C H 0.4386 0.0904 0.1249 0.161 Uiso 1 calc . . GR
C7A C 0.4704(8) 0.4005(9) 0.6589(7) 0.086(3) Uani 1 d . . .
H7A H 0.4759 0.4592 0.6619 0.104 Uiso 1 calc . . R
C4B C 0.2260(8) 0.3553(10) 0.5310(7) 0.087(4) Uani 1 d . . .
Cl2 Cl 0.2181(4) 0.2576(3) 0.0209(3) 0.1428(19) Uani 1 d . . .
Cl3 Cl 0.0334(3) 0.1691(3) 0.0406(2) 0.1250(14) Uani 1 d . . .
Cl4 Cl 0.0552(4) 0.3381(3) 0.0999(2) 0.157(2) Uani 1 d . . .
O3B O 0.1207(5) -0.0662(5) 0.3381(5) 0.090(2) Uani 1 d . . .
C15B C 0.2867(9) -0.1050(7) 0.2602(9) 0.108(5) Uani 1 d . . .
H15D H 0.2490 -0.1097 0.2108 0.162 Uiso 1 calc . . GR
H15E H 0.2932 -0.1601 0.2846 0.162 Uiso 1 calc . . GR
H15F H 0.3515 -0.0827 0.2483 0.162 Uiso 1 calc . . GR
C8B C 0.2296(8) 0.4396(8) 0.4051(8) 0.079(3) Uani 1 d . . .
C7B C 0.2262(10) 0.5133(8) 0.4507(10) 0.106(5) Uani 1 d . . .
H7B H 0.2281 0.5656 0.4245 0.127 Uiso 1 calc . . R
C16 C 0.1153(11) 0.2425(8) 0.0830(7) 0.102(4) Uani 1 d . . .
H16 H 0.1384 0.2204 0.1354 0.123 Uiso 1 calc . . R
C14B C 0.2890(11) -0.0502(8) 0.4194(8) 0.121(6) Uani 1 d . . .
H14D H 0.3532 -0.0237 0.4152 0.181 Uiso 1 calc . . GR
H14E H 0.2975 -0.1099 0.4287 0.181 Uiso 1 calc . . GR
H14F H 0.2528 -0.0256 0.4638 0.181 Uiso 1 calc . . GR
C6A C 0.4563(9) 0.3545(11) 0.7286(7) 0.097(5) Uani 1 d . . .
H6A H 0.4497 0.3822 0.7782 0.116 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A S1A 2.184(3) . ?
Pt1A Cl1A 2.291(3) . ?
Pt1A O2A 2.012(6) . ?
Pt1A O1A 1.991(6) . ?
Pt1B S1B 2.197(3) . ?
Pt1B O2B 2.009(6) . ?
Pt1B Cl1B 2.285(3) . ?
Pt1B O1B 1.997(6) . ?
S1A O3A 1.451(7) . ?
S1A C14A 1.767(12) . ?
S1A C15A 1.769(11) . ?
S1B O3B 1.469(7) . ?
S1B C15B 1.805(12) . ?
S1B C14B 1.740(11) . ?
O2B C11B 1.292(11) . ?
C11B C12B 1.419(13) . ?
C11B C10B 1.416(14) . ?
O2A C11A 1.296(10) . ?
O1A C1A 1.282(11) . ?
O1B C1B 1.287(12) . ?
C12B C1B 1.421(14) . ?
C12B C13B 1.440(14) . ?
C11A C12A 1.394(12) . ?
C11A C10A 1.430(13) . ?
C1B C2B 1.411(13) . ?
C12A C13A 1.436(13) . ?
C12A C1A 1.430(12) . ?
C10A C9A 1.324(13) . ?
C9A C8A 1.433(14) . ?
C8A C13A 1.414(14) . ?
C8A C7A 1.394(14) . ?
C4A C3A 1.409(16) . ?
C4A C13A 1.449(14) . ?
C4A C5A 1.390(16) . ?
C3A C2A 1.344(15) . ?
C2B C3B 1.337(18) . ?
C1A C2A 1.439(13) . ?
C13B C4B 1.443(15) . ?
C13B C8B 1.401(16) . ?
C9B C10B 1.356(15) . ?
C9B C8B 1.426(15) . ?
C5A C6A 1.369(17) . ?
C3B C4B 1.408(18) . ?
C6B C5B 1.39(2) . ?
C6B C7B 1.360(18) . ?
C5B C4B 1.429(19) . ?
C7A C6A 1.370(16) . ?
Cl2 C16 1.734(14) . ?
Cl3 C16 1.742(14) . ?
Cl4 C16 1.733(12) . ?
C8B C7B 1.383(15) . ?

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
S1A Pt1A Cl1A 92.27(11) . . ?
O2A Pt1A S1A 87.80(19) . . ?
O2A Pt1A Cl1A 176.9(2) . . ?
O1A Pt1A S1A 176.0(2) . . ?
O1A Pt1A Cl1A 88.2(2) . . ?
O1A Pt1A O2A 91.6(3) . . ?
S1B Pt1B Cl1B 91.96(11) . . ?
O2B Pt1B S1B 176.7(2) . . ?
O2B Pt1B Cl1B 87.87(18) . . ?
O1B Pt1B S1B 88.2(2) . . ?
O1B Pt1B O2B 91.9(3) . . ?
O1B Pt1B Cl1B 179.7(2) . . ?
O3A S1A Pt1A 114.6(4) . . ?
O3A S1A C14A 109.9(6) . . ?
O3A S1A C15A 108.2(6) . . ?
C14A S1A Pt1A 109.3(4) . . ?
C14A S1A C15A 100.2(6) . . ?
C15A S1A Pt1A 113.7(4) . . ?
O3B S1B Pt1B 114.6(3) . . ?
O3B S1B C15B 107.2(5) . . ?
O3B S1B C14B 110.4(6) . . ?
C15B S1B Pt1B 113.3(4) . . ?
C14B S1B Pt1B 108.5(4) . . ?
C14B S1B C15B 102.2(7) . . ?
C11B O2B Pt1B 125.4(6) . . ?
O2B C11B C12B 126.5(9) . . ?
O2B C11B C10B 114.2(8) . . ?
C10B C11B C12B 119.3(9) . . ?
C11A O2A Pt1A 124.7(6) . . ?
C1A O1A Pt1A 126.2(6) . . ?
C1B O1B Pt1B 125.8(6) . . ?
C11B C12B C1B 123.6(9) . . ?
C11B C12B C13B 117.3(9) . . ?
C1B C12B C13B 119.1(9) . . ?
O2A C11A C12A 126.0(9) . . ?
O2A C11A C10A 113.5(8) . . ?
C12A C11A C10A 120.5(9) . . ?
O1B C1B C12B 126.6(9) . . ?
O1B C1B C2B 112.4(10) . . ?
C2B C1B C12B 121.0(11) . . ?
C11A C12A C13A 116.6(8) . . ?
C11A C12A C1A 125.1(9) . . ?
C1A C12A C13A 118.3(8) . . ?
C9A C10A C11A 121.6(9) . . ?
C10A C9A C8A 121.9(10) . . ?
C13A C8A C9A 116.3(9) . . ?
C7A C8A C9A 122.8(10) . . ?
C7A C8A C13A 120.8(11) . . ?
C3A C4A C13A 118.8(11) . . ?
C5A C4A C3A 122.0(11) . . ?
C5A C4A C13A 119.1(12) . . ?
C2A C3A C4A 122.1(11) . . ?
C12A C13A C4A 119.9(10) . . ?
C8A C13A C12A 123.0(9) . . ?
C8A C13A C4A 117.1(10) . . ?
C3B C2B C1B 120.6(12) . . ?
O1A C1A C12A 125.0(8) . . ?
O1A C1A C2A 115.1(9) . . ?
C12A C1A C2A 119.8(10) . . ?
C3A C2A C1A 121.0(11) . . ?
C12B C13B C4B 117.1(11) . . ?
C8B C13B C12B 122.9(9) . . ?
C8B C13B C4B 120.0(11) . . ?
C10B C9B C8B 121.7(11) . . ?
C9B C10B C11B 121.9(10) . . ?
C6A C5A C4A 122.0(12) . . ?
C2B C3B C4B 121.4(10) . . ?
C7B C6B C5B 120.7(14) . . ?
C6B C5B C4B 120.7(14) . . ?
C6A C7A C8A 120.9(13) . . ?
C3B C4B C13B 120.9(11) . . ?
C3B C4B C5B 122.3(12) . . ?
C5B C4B C13B 116.9(15) . . ?
C13B C8B C9B 116.9(10) . . ?
C7B C8B C13B 120.3(12) . . ?
C7B C8B C9B 122.9(13) . . ?
C6B C7B C8B 121.2(15) . . ?
Cl2 C16 Cl3 110.9(7) . . ?
Cl4 C16 Cl2 110.2(7) . . ?
Cl4 C16 Cl3 110.3(9) . . ?
C5A C6A C7A 120.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
