# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2196198'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;


####original name tcd1616b?
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H11 Cl2 N O2 Pt S'
_chemical_formula_sum            'C8 H11 Cl2 N O2 Pt S'
_chemical_formula_weight         451.23
_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'
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.8958(4)
_cell_length_b                   8.1157(4)
_cell_length_c                   19.7202(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1263.67(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.520
_cell_measurement_theta_min      2.714
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    11.671
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0851 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8047.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.564
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 Kappa Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4031
_reflns_number_total             4231
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 1668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0274
_refine_special_details          ?
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.38904(2) 0.41011(2) 0.41524(2) 0.01079(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21242(11) 0.54654(11) 0.34119(4) 0.01717(18) Uani 1 1 d . . . . .
S1 S 0.40648(12) 0.19825(10) 0.34432(4) 0.01321(16) Uani 1 1 d . . . . .
N1 N 0.3669(3) 0.6038(3) 0.48114(13) 0.0110(5) Uani 1 1 d . . . . .
Cl2 Cl 0.57647(10) 0.29480(10) 0.49073(4) 0.01478(17) Uani 1 1 d . . . . .
C2 C 0.3198(4) 0.5773(5) 0.54614(17) 0.0150(6) Uani 1 1 d . . . . .
H2 H 0.293807 0.468437 0.560415 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3088(4) 0.7046(4) 0.59219(19) 0.0150(7) Uani 1 1 d . . . . .
H3 H 0.275032 0.683844 0.637636 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3475(4) 0.8632(4) 0.57138(17) 0.0128(7) Uani 1 1 d . . . . .
C5 C 0.3961(5) 0.8897(4) 0.50449(16) 0.0136(6) Uani 1 1 d . . . . .
H5 H 0.424930 0.997099 0.489211 0.016 Uiso 1 1 calc R U . . .
C6 C 0.4015(5) 0.7571(4) 0.46067(16) 0.0144(6) Uani 1 1 d . . . . .
H6 H 0.430861 0.775452 0.414562 0.017 Uiso 1 1 calc R U . . .
C7 C 0.3351(5) 1.0069(4) 0.61848(18) 0.0159(7) Uani 1 1 d . . . . .
H7 H 0.378904 1.110083 0.604040 0.019 Uiso 1 1 calc R U . . .
O8 O 0.2716(3) 0.9976(3) 0.67424(13) 0.0190(6) Uani 1 1 d . . . . .
O9 O 0.5149(3) 0.0587(3) 0.36253(13) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.1982(5) 0.1223(5) 0.3306(2) 0.0221(9) Uani 1 1 d . . . . .
H10A H 0.201737 0.032536 0.297373 0.033 Uiso 1 1 calc R U . . .
H10B H 0.126247 0.211349 0.313396 0.033 Uiso 1 1 calc R U . . .
H10C H 0.151779 0.081054 0.373445 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4675(5) 0.2674(5) 0.26257(17) 0.0161(7) Uani 1 1 d . . . . .
H11A H 0.585969 0.303265 0.263656 0.024 Uiso 1 1 calc R U . . .
H11B H 0.395342 0.359983 0.248984 0.024 Uiso 1 1 calc R U . . .
H11C H 0.454814 0.177261 0.229907 0.024 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 Cl1 2.3029(9) . ?
Pt1 S1 2.2207(8) . ?
Pt1 N1 2.047(3) . ?
Pt1 Cl2 2.2983(8) . ?
S1 O9 1.465(3) . ?
S1 C10 1.777(4) . ?
S1 C11 1.774(4) . ?
N1 C2 1.352(4) . ?
N1 C6 1.336(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 C5 1.390(4) . ?
C4 C7 1.494(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 O8 1.211(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
S1 Pt1 Cl1 90.60(3) . . ?
S1 Pt1 Cl2 93.02(3) . . ?
N1 Pt1 Cl1 88.94(8) . . ?
N1 Pt1 S1 178.58(8) . . ?
N1 Pt1 Cl2 87.51(8) . . ?
Cl2 Pt1 Cl1 175.18(3) . . ?
O9 S1 Pt1 118.73(11) . . ?
O9 S1 C10 108.06(18) . . ?
O9 S1 C11 108.00(16) . . ?
C10 S1 Pt1 107.89(13) . . ?
C11 S1 Pt1 110.13(13) . . ?
C11 S1 C10 102.87(18) . . ?
C2 N1 Pt1 120.2(2) . . ?
C6 N1 Pt1 120.4(2) . . ?
C6 N1 C2 119.4(3) . . ?
N1 C2 H2 119.2 . . ?
N1 C2 C3 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C7 121.8(3) . . ?
C5 C4 C7 119.2(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C4 C7 H7 118.5 . . ?
O8 C7 C4 122.9(3) . . ?
O8 C7 H7 118.5 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O9 0.95 2.64 3.256(4) 123 1_565 yes
C6 H6 O9 0.95 2.60 3.246(4) 125 1_565 yes
C10 H10A O8 0.98 2.45 3.242(5) 138 2_564 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C2 C3 178.0(2) . . . . ?
Pt1 N1 C6 C5 -176.8(3) . . . . ?
N1 C2 C3 C4 -0.3(5) . . . . ?
C2 N1 C6 C5 2.1(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C7 178.9(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C4 C7 O8 -9.3(5) . . . . ?
C4 C5 C6 N1 -2.2(6) . . . . ?
C5 C4 C7 O8 169.4(4) . . . . ?
C6 N1 C2 C3 -0.8(5) . . . . ?
C7 C4 C5 C6 -177.8(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id ARY56R1_1
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2196199'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;

###original name tcd1632c

_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C29 H41 Cl2 N5 O Pt S, 0.15(C3 H6 O), 0.6(C2 H6 O S)'
_chemical_formula_sum            'C30.65 H45.50 Cl2 N5 O1.75 Pt S1.60'
_chemical_formula_weight         829.30
_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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.787(3)
_cell_length_b                   9.901(2)
_cell_length_c                   20.617(6)
_cell_angle_alpha                98.136(10)
_cell_angle_beta                 97.555(7)
_cell_angle_gamma                94.640(8)
_cell_volume                     1751.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.74
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0088 before and 0.0000 after correction.
The Ratio of minimum to maximum transmission is 0.9966.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0640
1.00 0.00 0.00 0.0360
0.00 1.00 -1.00 0.0480
-1.00 5.00 -1.00 0.0630
1.00 -5.00 1.00 0.0490
5.00 4.00 1.00 0.0540
0.00 -1.00 3.00 0.0540
0.00 0.00 -1.00 0.0490
0.00 3.00 -5.00 0.0400
0.00 0.00 1.00 0.0760
-1.00 -2.00 3.00 0.0430
-2.00 1.00 5.00 0.0820
-4.00 -5.00 0.00 0.0480
0.00 1.00 -4.00 0.0350

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.027
_diffrn_reflns_theta_min         2.455
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7427
_reflns_number_total             8428
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+4.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          
'Disordered solvents in the void. DMSO, 60% occupied and modelled with a rigid model and acetone, 15% refined with a rigid model. Displacement constraints (EADP) were used to model the oxygen and carbon atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3)
Uanis(C35) = Uanis(C37) = Uanis(C38) = Uanis(C36) = Uanis(C39)
3. Others
 Fixed Sof: O3(0.15) C37(0.15) H37A(0.15) H37B(0.15) H37C(0.15) C38(0.15)
 C39(0.15) H39C(0.15) H39B(0.15) H39A(0.15) S2(0.6) O2(0.6) C35(0.6) H35A(0.6)
 H35B(0.6) H35C(0.6) C36(0.6) H36A(0.6) H36B(0.6) H36C(0.6)
4.a Free rotating group:
 O3(C37,C38,C39), S2(O2,C35,C36)
4.b Ternary CH refined with riding coordinates:
 C7(H7)
4.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C23(H23A,H23B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C15(H15), C16(H16), C17(H17), C18(H18),
 C25(H25), C26(H26), C27(H27), C28(H28)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C39(H39C,
 H39B,H39A), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.01335(2) -0.00899(2) 0.64534(2) 0.01469(5) Uani 1 1 d . . . . .
Cl1 Cl 0.14328(12) -0.15232(11) 0.59478(5) 0.0288(2) Uani 1 1 d . . . . .
Cl2 Cl -0.15926(10) 0.13951(10) 0.69829(5) 0.02270(19) Uani 1 1 d . . . . .
S1 S -0.21709(11) -0.13221(10) 0.58360(5) 0.01915(19) Uani 1 1 d . . . . .
O1 O -0.2456(4) -0.2706(3) 0.59912(16) 0.0374(8) Uani 1 1 d . . . . .
N1 N 0.1791(3) 0.0909(3) 0.70606(14) 0.0136(6) Uani 1 1 d . . . . .
N8 N 0.5645(3) 0.3853(3) 0.87675(14) 0.0127(6) Uani 1 1 d . . . . .
N12 N 0.6382(3) 0.1574(3) 0.88080(14) 0.0128(6) Uani 1 1 d . . . . .
N20 N 0.9410(3) -0.1223(3) 0.84661(15) 0.0167(6) Uani 1 1 d . . . . .
N30 N 0.3443(4) 0.5334(4) 0.71072(16) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.1819(4) 0.1067(4) 0.77218(17) 0.0146(7) Uani 1 1 d . . . . .
H2 H 0.090780 0.081452 0.789683 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3140(4) 0.1586(4) 0.81495(16) 0.0130(7) Uani 1 1 d . . . . .
H3 H 0.313965 0.166710 0.861413 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4476(4) 0.1992(3) 0.79024(17) 0.0129(7) Uani 1 1 d . . . . .
C5 C 0.4422(4) 0.1846(4) 0.72236(17) 0.0154(7) Uani 1 1 d . . . . .
H5 H 0.530583 0.212765 0.703681 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3074(4) 0.1288(4) 0.68170(17) 0.0159(7) Uani 1 1 d . . . . .
H6 H 0.305678 0.116942 0.635061 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5935(4) 0.2573(3) 0.83674(16) 0.0117(6) Uani 1 1 d . . . . .
H7 H 0.678429 0.276457 0.810440 0.014 Uiso 1 1 calc R U . . .
C9 C 0.7009(4) 0.4459(4) 0.92381(18) 0.0165(7) Uani 1 1 d . . . . .
H9A H 0.674933 0.528037 0.951889 0.020 Uiso 1 1 calc R U . . .
H9B H 0.784166 0.475097 0.899239 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7566(4) 0.3437(4) 0.96706(18) 0.0191(8) Uani 1 1 d . . . . .
H10A H 0.679216 0.324110 0.996182 0.023 Uiso 1 1 calc R U . . .
H10B H 0.854363 0.382848 0.995459 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7822(4) 0.2123(4) 0.92466(18) 0.0176(7) Uani 1 1 d . . . . .
H11A H 0.865054 0.230373 0.897849 0.021 Uiso 1 1 calc R U . . .
H11B H 0.814621 0.144320 0.953244 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6641(4) 0.0246(4) 0.84241(17) 0.0150(7) Uani 1 1 d . . . . .
H13A H 0.750715 0.038244 0.817022 0.018 Uiso 1 1 calc R U . . .
H13B H 0.570419 -0.012227 0.810696 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7010(4) -0.0756(4) 0.88992(17) 0.0150(7) Uani 1 1 d . . . . .
C15 C 0.6004(4) -0.0957(4) 0.93538(18) 0.0180(7) Uani 1 1 d . . . . .
H15 H 0.502061 -0.062019 0.929698 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6397(5) -0.1635(4) 0.98874(19) 0.0204(8) Uani 1 1 d . . . . .
H16 H 0.569226 -0.176989 1.018992 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7835(5) -0.2110(4) 0.99695(19) 0.0204(8) Uani 1 1 d . . . . .
H17 H 0.815065 -0.251678 1.034918 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8825(4) -0.1998(4) 0.95012(19) 0.0183(7) Uani 1 1 d . . . . .
H18 H 0.978811 -0.237098 0.955403 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8422(4) -0.1344(4) 0.89537(18) 0.0154(7) Uani 1 1 d . . . . .
C21 C 1.0986(4) -0.1538(4) 0.8653(2) 0.0253(9) Uani 1 1 d . . . . .
H21A H 1.143072 -0.096927 0.907393 0.038 Uiso 1 1 calc R U . . .
H21B H 1.160684 -0.134774 0.830848 0.038 Uiso 1 1 calc R U . . .
H21C H 1.097905 -0.250874 0.870155 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8736(5) -0.2004(4) 0.78165(19) 0.0212(8) Uani 1 1 d . . . . .
H22A H 0.863385 -0.298537 0.784663 0.032 Uiso 1 1 calc R U . . .
H22B H 0.940947 -0.183238 0.748773 0.032 Uiso 1 1 calc R U . . .
H22C H 0.771615 -0.171441 0.768263 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5140(4) 0.4874(4) 0.83478(18) 0.0150(7) Uani 1 1 d . . . . .
H23A H 0.551866 0.467744 0.791600 0.018 Uiso 1 1 calc R U . . .
H23B H 0.560316 0.579971 0.856347 0.018 Uiso 1 1 calc R U . . .
C24 C 0.3402(4) 0.4859(4) 0.82321(18) 0.0151(7) Uani 1 1 d . . . . .
C25 C 0.2585(4) 0.4640(4) 0.87467(18) 0.0158(7) Uani 1 1 d . . . . .
H25 H 0.313365 0.460140 0.917158 0.019 Uiso 1 1 calc R U . . .
C26 C 0.0988(4) 0.4476(4) 0.86534(19) 0.0184(7) Uani 1 1 d . . . . .
H26 H 0.044831 0.432964 0.901148 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0183(4) 0.4528(4) 0.80351(19) 0.0200(8) Uani 1 1 d . . . . .
H27 H -0.091162 0.437080 0.795978 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0987(4) 0.4812(4) 0.75257(19) 0.0204(8) Uani 1 1 d . . . . .
H28 H 0.043011 0.486848 0.710485 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2590(4) 0.5014(4) 0.76175(18) 0.0170(7) Uani 1 1 d . . . . .
C31 C 0.4171(5) 0.6759(5) 0.7234(2) 0.0320(10) Uani 1 1 d . . . . .
H31A H 0.337268 0.738839 0.718803 0.048 Uiso 1 1 calc R U . . .
H31B H 0.488485 0.688033 0.691467 0.048 Uiso 1 1 calc R U . . .
H31C H 0.474058 0.695444 0.768436 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2606(5) 0.5002(5) 0.6434(2) 0.0312(10) Uani 1 1 d . . . . .
H32A H 0.177473 0.559771 0.638092 0.047 Uiso 1 1 calc R U . . .
H32B H 0.216594 0.404176 0.635389 0.047 Uiso 1 1 calc R U . . .
H32C H 0.331713 0.514475 0.611560 0.047 Uiso 1 1 calc R U . . .
C33 C -0.1979(6) -0.1438(6) 0.4992(2) 0.0440(14) Uani 1 1 d . . . . .
H33A H -0.180953 -0.051374 0.487882 0.066 Uiso 1 1 calc R U . . .
H33B H -0.292199 -0.191723 0.472274 0.066 Uiso 1 1 calc R U . . .
H33C H -0.109819 -0.194659 0.490285 0.066 Uiso 1 1 calc R U . . .
C34 C -0.3923(5) -0.0566(5) 0.5861(3) 0.0445(13) Uani 1 1 d . . . . .
H34A H -0.416742 -0.045609 0.631499 0.067 Uiso 1 1 calc R U . . .
H34B H -0.475534 -0.115633 0.556605 0.067 Uiso 1 1 calc R U . . .
H34C H -0.381714 0.033453 0.571707 0.067 Uiso 1 1 calc R U . . .
O3 O 0.549(3) 0.285(3) 0.5643(19) 0.0253(13) Uani 0.15 1 d G . P A -2
C37 C 0.675(3) 0.453(5) 0.6535(10) 0.0184(8) Uani 0.15 1 d G . P A -2
H37A H 0.713808 0.545439 0.647875 0.028 Uiso 0.15 1 calc R U P A -2
H37B H 0.744333 0.420582 0.687792 0.028 Uiso 0.15 1 calc R U P A -2
H37C H 0.571563 0.454901 0.666694 0.028 Uiso 0.15 1 calc R U P A -2
C38 C 0.6655(19) 0.3573(18) 0.5890(8) 0.0184(8) Uani 0.15 1 d G . P A -2
C39 C 0.810(2) 0.356(3) 0.5568(13) 0.0184(8) Uani 0.15 1 d G . P A -2
H39C H 0.788371 0.381439 0.512471 0.028 Uiso 0.15 1 calc R U P A -2
H39B H 0.845259 0.264594 0.553445 0.028 Uiso 0.15 1 calc R U P A -2
H39A H 0.890868 0.422822 0.583761 0.028 Uiso 0.15 1 calc R U P A -2
S2 S 0.62243(19) 0.40218(17) 0.57022(8) 0.0254(4) Uani 0.6 1 d G . P B -1
O2 O 0.5542(6) 0.2556(2) 0.5628(4) 0.0253(13) Uani 0.6 1 d G . P B -1
C35 C 0.6865(7) 0.4583(11) 0.65779(12) 0.0184(8) Uani 0.6 1 d G . P B -1
H35A H 0.597019 0.458928 0.681595 0.028 Uiso 0.6 1 calc R U P B -1
H35B H 0.740131 0.551013 0.664419 0.028 Uiso 0.6 1 calc R U P B -1
H35C H 0.756983 0.395439 0.674724 0.028 Uiso 0.6 1 calc R U P B -1
C36 C 0.8133(4) 0.3986(5) 0.5461(3) 0.0184(8) Uani 0.6 1 d G . P B -1
H36A H 0.873218 0.340468 0.572227 0.028 Uiso 0.6 1 calc R U P B -1
H36B H 0.865662 0.491871 0.554032 0.028 Uiso 0.6 1 calc R U P B -1
H36C H 0.804331 0.361383 0.498933 0.028 Uiso 0.6 1 calc R U P B -1


_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 Cl1 2.2954(11) . ?
Pt1 Cl2 2.2840(10) . ?
Pt1 S1 2.2185(10) . ?
Pt1 N1 2.056(3) . ?
S1 O1 1.460(3) . ?
S1 C33 1.760(5) . ?
S1 C34 1.769(5) . ?
N1 C2 1.347(4) . ?
N1 C6 1.341(5) . ?
N8 C7 1.471(4) . ?
N8 C9 1.467(4) . ?
N8 C23 1.478(4) . ?
N12 C7 1.476(4) . ?
N12 C11 1.471(4) . ?
N12 C13 1.486(4) . ?
N20 C19 1.423(5) . ?
N20 C21 1.459(5) . ?
N20 C22 1.472(5) . ?
N30 C29 1.426(5) . ?
N30 C31 1.474(5) . ?
N30 C32 1.463(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.381(5) . ?
C4 C7 1.514(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.410(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(5) . ?
C24 C25 1.389(5) . ?
C24 C29 1.405(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 C38 1.2079 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.5087 . ?
C38 C39 1.5087 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
S2 O2 1.5038 . ?
S2 C35 1.8121 . ?
S2 C36 1.8131 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Cl2 Pt1 Cl1 177.37(4) . . ?
S1 Pt1 Cl1 89.17(4) . . ?
S1 Pt1 Cl2 93.46(4) . . ?
N1 Pt1 Cl1 88.72(9) . . ?
N1 Pt1 Cl2 88.67(9) . . ?
N1 Pt1 S1 175.22(9) . . ?
O1 S1 Pt1 114.26(13) . . ?
O1 S1 C33 108.7(2) . . ?
O1 S1 C34 106.6(2) . . ?
C33 S1 Pt1 110.24(16) . . ?
C33 S1 C34 101.7(3) . . ?
C34 S1 Pt1 114.55(16) . . ?
C2 N1 Pt1 119.3(2) . . ?
C6 N1 Pt1 121.4(2) . . ?
C6 N1 C2 119.0(3) . . ?
C7 N8 C23 111.7(3) . . ?
C9 N8 C7 111.9(3) . . ?
C9 N8 C23 109.2(3) . . ?
C7 N12 C13 111.5(3) . . ?
C11 N12 C7 109.5(3) . . ?
C11 N12 C13 108.2(3) . . ?
C19 N20 C21 114.9(3) . . ?
C19 N20 C22 112.1(3) . . ?
C21 N20 C22 110.9(3) . . ?
C29 N30 C31 112.7(3) . . ?
C29 N30 C32 115.3(3) . . ?
C32 N30 C31 110.8(3) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C7 121.5(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 122.1(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N8 C7 N12 109.5(3) . . ?
N8 C7 C4 109.1(3) . . ?
N8 C7 H7 109.6 . . ?
N12 C7 C4 109.5(3) . . ?
N12 C7 H7 109.6 . . ?
C4 C7 H7 109.6 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
N8 C9 C10 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.2(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N12 C11 C10 109.4(3) . . ?
N12 C11 H11A 109.8 . . ?
N12 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N12 C13 H13A 109.9 . . ?
N12 C13 H13B 109.9 . . ?
N12 C13 C14 109.0(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 119.1(3) . . ?
C19 C14 C13 122.2(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 N20 119.5(3) . . ?
C18 C19 N20 122.0(3) . . ?
C18 C19 C14 118.4(3) . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C22 H22A 109.5 . . ?
N20 C22 H22B 109.5 . . ?
N20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.2 . . ?
N8 C23 H23B 109.2 . . ?
N8 C23 C24 112.0(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C29 119.2(3) . . ?
C29 C24 C23 122.2(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(4) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 N30 118.7(3) . . ?
C28 C29 N30 122.7(3) . . ?
C28 C29 C24 118.6(3) . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N30 C32 H32A 109.5 . . ?
N30 C32 H32B 109.5 . . ?
N30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O3 C38 C37 121.9 . . ?
O3 C38 C39 121.8 . . ?
C37 C38 C39 116.3 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39B 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
O2 S2 C35 106.9 . . ?
O2 S2 C36 106.9 . . ?
C35 S2 C36 96.3 . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S2 C36 H36A 109.5 . . ?
S2 C36 H36B 109.5 . . ?
S2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C33 H33B O2 0.98 2.33 3.263(16) 159 2_556 yes
C34 H34C O2 0.98 2.34 3.26(3) 155 1_455 yes
C37 H37A O1 0.98 2.23 3.16(5) 159 1_665 yes
C35 H35B O1 0.98 2.37 3.142(11) 135 1_665 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C2 C3 172.5(3) . . . . ?
Pt1 N1 C6 C5 -173.9(3) . . . . ?
N1 C2 C3 C4 1.5(5) . . . . ?
N8 C9 C10 C11 53.8(4) . . . . ?
N8 C23 C24 C25 37.1(4) . . . . ?
N8 C23 C24 C29 -140.8(3) . . . . ?
N12 C13 C14 C15 52.3(4) . . . . ?
N12 C13 C14 C19 -119.3(4) . . . . ?
C2 N1 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 C7 179.6(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C7 N8 -62.7(4) . . . . ?
C3 C4 C7 N12 57.1(4) . . . . ?
C4 C5 C6 N1 1.7(6) . . . . ?
C5 C4 C7 N8 117.3(4) . . . . ?
C5 C4 C7 N12 -122.9(3) . . . . ?
C6 N1 C2 C3 -1.1(5) . . . . ?
C7 N8 C9 C10 -55.2(4) . . . . ?
C7 N8 C23 C24 96.7(3) . . . . ?
C7 N12 C11 C10 61.4(4) . . . . ?
C7 N12 C13 C14 -177.0(3) . . . . ?
C7 C4 C5 C6 178.8(3) . . . . ?
C9 N8 C7 N12 59.2(4) . . . . ?
C9 N8 C7 C4 179.0(3) . . . . ?
C9 N8 C23 C24 -139.0(3) . . . . ?
C9 C10 C11 N12 -57.1(4) . . . . ?
C11 N12 C7 N8 -62.0(3) . . . . ?
C11 N12 C7 C4 178.4(3) . . . . ?
C11 N12 C13 C14 62.5(4) . . . . ?
C13 N12 C7 N8 178.3(3) . . . . ?
C13 N12 C7 C4 58.7(4) . . . . ?
C13 N12 C11 C10 -176.9(3) . . . . ?
C13 C14 C15 C16 -167.0(3) . . . . ?
C13 C14 C19 N20 -12.8(5) . . . . ?
C13 C14 C19 C18 165.4(3) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C14 C19 N20 175.8(3) . . . . ?
C15 C14 C19 C18 -6.1(5) . . . . ?
C15 C16 C17 C18 -4.5(6) . . . . ?
C16 C17 C18 C19 3.1(6) . . . . ?
C17 C18 C19 N20 -179.6(3) . . . . ?
C17 C18 C19 C14 2.2(5) . . . . ?
C19 C14 C15 C16 4.8(5) . . . . ?
C21 N20 C19 C14 164.7(3) . . . . ?
C21 N20 C19 C18 -13.4(5) . . . . ?
C22 N20 C19 C14 -67.5(4) . . . . ?
C22 N20 C19 C18 114.4(4) . . . . ?
C23 N8 C7 N12 -178.1(3) . . . . ?
C23 N8 C7 C4 -58.2(3) . . . . ?
C23 N8 C9 C10 -179.4(3) . . . . ?
C23 C24 C25 C26 -173.4(3) . . . . ?
C23 C24 C29 N30 -6.5(5) . . . . ?
C23 C24 C29 C28 171.7(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C24 C29 N30 175.7(3) . . . . ?
C25 C24 C29 C28 -6.1(5) . . . . ?
C25 C26 C27 C28 -3.2(6) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C27 C28 C29 N30 -178.7(4) . . . . ?
C27 C28 C29 C24 3.1(6) . . . . ?
C29 C24 C25 C26 4.5(5) . . . . ?
C31 N30 C29 C24 -72.5(4) . . . . ?
C31 N30 C29 C28 109.3(4) . . . . ?
C32 N30 C29 C24 158.9(4) . . . . ?
C32 N30 C29 C28 -19.2(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id ARY12RS-1
_olex2_submission_special_instructions 'No special instructions were received'
