# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_tcd152
_database_code_depnum_ccdc_archive 'CCDC 2391910'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H14 Cl N3 O Pt S'
_chemical_formula_sum            'C9 H14 Cl N3 O Pt S'
_chemical_formula_weight         442.83
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.6799(6)
_cell_length_b                   8.0262(4)
_cell_length_c                   13.2131(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1238.66(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.388
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    11.694
_exptl_absorpt_correction_T_max  0.2935
_exptl_absorpt_correction_T_min  0.2002
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.5981.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21524
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.044
_diffrn_reflns_theta_min         2.969
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.258
_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 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                3481
_reflns_number_total             3560
_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 (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1594 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(2)
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0091
_refine_ls_R_factor_gt           0.0086
_refine_ls_restrained_S_all      1.038
_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)+(0.0070P)²+0.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0187
_refine_ls_wR_factor_ref         0.0189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), N7(H7), N10(H10)
2.c X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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
C1 C 0.4194(2) -0.0793(3) 0.48690(19) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.4259(2) -0.0315(3) 0.5897(2) 0.0176(5) Uani 1 1 d . . . . .
H2 H 0.371071 0.045659 0.614793 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5083(3) -0.0917(3) 0.6559(2) 0.0200(5) Uani 1 1 d . . . . .
H3 H 0.510171 -0.054065 0.723997 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5881(2) -0.2073(3) 0.6221(2) 0.0199(5) Uani 1 1 d . . . . .
H4 H 0.646956 -0.245637 0.665911 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5806(2) -0.2659(3) 0.5238(2) 0.0163(5) Uani 1 1 d . . . . .
H5 H 0.633045 -0.348160 0.500789 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4963(2) -0.2048(3) 0.45769(19) 0.0134(5) Uani 1 1 d . . . . .
C8 C 0.4093(2) -0.2809(3) 0.29302(19) 0.0138(5) Uani 1 1 d . . . . .
C11 C 0.4268(2) 0.3490(3) 0.4879(2) 0.0221(6) Uani 1 1 d . . . . .
H11A H 0.465549 0.350285 0.422119 0.033 Uiso 1 1 calc R U . . .
H11B H 0.418191 0.463416 0.512642 0.033 Uiso 1 1 calc R U . . .
H11C H 0.472470 0.284530 0.536297 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2199(2) 0.4154(3) 0.4036(3) 0.0223(7) Uani 1 1 d . . . . .
H12A H 0.253271 0.420731 0.335613 0.033 Uiso 1 1 calc R U . . .
H12B H 0.137976 0.390563 0.398435 0.033 Uiso 1 1 calc R U . . .
H12C H 0.230416 0.522799 0.437678 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15448(5) 0.09614(8) 0.27331(5) 0.01748(12) Uani 1 1 d . . . . .
N7 N 0.49649(18) -0.2785(3) 0.36062(16) 0.0149(4) Uani 1 1 d . . . . .
H7 H 0.560214 -0.328407 0.342044 0.018 Uiso 1 1 calc R U . . .
N9 N 0.4179(2) -0.3910(3) 0.21620(17) 0.0199(5) Uani 1 1 d . . . . .
H9A H 0.362548 -0.399099 0.171332 0.024 Uiso 1 1 calc R U . . .
H9B H 0.478956 -0.454807 0.210996 0.024 Uiso 1 1 calc R U . . .
N10 N 0.32001(19) -0.1844(3) 0.30301(17) 0.0148(4) Uani 1 1 d . . . . .
H10 H 0.259567 -0.211793 0.266909 0.018 Uiso 1 1 calc R U . . .
O1 O 0.23379(19) 0.2564(3) 0.57576(15) 0.0244(4) Uani 1 1 d . . . . .
Pt1 Pt 0.30348(2) 0.01822(2) 0.39021(2) 0.01078(3) Uani 1 1 d . . . . .
S1 S 0.28918(5) 0.25577(8) 0.47463(5) 0.01495(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(4) . ?
C1 C6 1.404(4) . ?
C1 Pt1 2.019(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(3) . ?
C6 N7 1.413(3) . ?
C8 N7 1.354(3) . ?
C8 N9 1.350(3) . ?
C8 N10 1.306(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 S1 1.782(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 S1 1.783(3) . ?
Cl1 Pt1 2.4095(6) . ?
N7 H7 0.8800 . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N10 H10 0.8800 . ?
N10 Pt1 2.002(2) . ?
O1 S1 1.485(2) . ?
Pt1 S1 2.2153(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Pt1 122.60(19) . . ?
C6 C1 C2 115.1(2) . . ?
C6 C1 Pt1 122.21(18) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 121.9(2) . . ?
C1 C6 N7 123.5(2) . . ?
C5 C6 N7 114.6(2) . . ?
N9 C8 N7 116.7(2) . . ?
N10 C8 N7 121.7(2) . . ?
N10 C8 N9 121.6(2) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
C6 N7 H7 116.4 . . ?
C8 N7 C6 127.1(2) . . ?
C8 N7 H7 116.4 . . ?
C8 N9 H9A 120.0 . . ?
C8 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C8 N10 H10 116.0 . . ?
C8 N10 Pt1 128.08(18) . . ?
Pt1 N10 H10 116.0 . . ?
C1 Pt1 Cl1 172.07(7) . . ?
C1 Pt1 S1 93.76(7) . . ?
N10 Pt1 C1 89.13(10) . . ?
N10 Pt1 Cl1 84.92(7) . . ?
N10 Pt1 S1 174.88(7) . . ?
S1 Pt1 Cl1 92.57(2) . . ?
C11 S1 C12 99.18(13) . . ?
C11 S1 Pt1 110.05(10) . . ?
C12 S1 Pt1 112.82(12) . . ?
O1 S1 C11 107.64(14) . . ?
O1 S1 C12 105.88(15) . . ?
O1 S1 Pt1 119.28(9) . . ?

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
C11 H11A Cl1 0.98 2.99 3.912(3) 158 3 yes
N7 H7 Cl1 0.88 2.58 3.352(2) 147 3_545 yes
N9 H9A O1 0.88 2.10 2.826(3) 139 4_544 yes
N9 H9B Cl1 0.88 2.48 3.303(2) 155 3_545 yes
N10 H10 O1 0.88 2.54 3.104(3) 123 4_544 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
C1 C2 C3 C4 -1.4(4) . . . . ?
C1 C6 N7 C8 -20.7(4) . . . . ?
C2 C1 C6 C5 -6.0(4) . . . . ?
C2 C1 C6 N7 174.7(2) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C6 N7 -178.4(2) . . . . ?
C5 C6 N7 C8 159.9(3) . . . . ?
C6 C1 C2 C3 5.6(4) . . . . ?
N7 C8 N10 Pt1 16.4(4) . . . . ?
N9 C8 N7 C6 -164.4(2) . . . . ?
N9 C8 N10 Pt1 -165.37(19) . . . . ?
N10 C8 N7 C6 13.9(4) . . . . ?
Pt1 C1 C2 C3 -177.0(2) . . . . ?
Pt1 C1 C6 C5 176.61(19) . . . . ?
Pt1 C1 C6 N7 -2.8(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id pos464a
_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_mo_TCD259_c
_database_code_depnum_ccdc_archive 'CCDC 2391912'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C11 H20 Cl2 N4 O2 Pt2 S2'
_chemical_formula_moiety         'C11 H20 Cl2 N4 O2 Pt2 S2'
_chemical_formula_weight         765.51
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.634(6)
_cell_length_b                   9.422(6)
_cell_length_c                   21.150(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.860(17)
_cell_angle_gamma                90
_cell_volume                     1906(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9291
_cell_measurement_theta_min      2.2318
_cell_measurement_theta_max      28.3492
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    15.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0086
_exptl_absorpt_correction_T_max  0.0298
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.2886
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 
'Cobra (Oxford Cryosystems Ltd, Oxford, UK)'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  
'APEX2 Kappa Duo (Bruker AXS, Karlsruhe, Germany)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_details      
;[mo_TCD259_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 45.00 mm
 theta=  11.054 deg phi= 360.000 deg omega= 282.013 deg chi=  23.000 deg, width=
   0.800, images= 450, first=   1, secs/image=  23.999, secs/degree=  30.000, 
wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, temperature=   
100.0]
[mo_TCD259_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 309.152 deg omega= 323.338 deg chi=  75.264 deg, 
width=   0.800, images=  85, first=   1, secs/image=  24.000, secs/degree=  
29.999, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.054 deg phi= 306.000 deg omega=  13.533 deg chi= -54.740 deg, 
width=   0.800, images= 154, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 143.344 deg omega= 267.187 deg chi=  55.303 deg, 
width=   0.800, images= 157, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.054 deg phi= 153.000 deg omega=  13.533 deg chi= -54.740 deg, 
width=   0.800, images= 154, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 221.149 deg omega= 323.259 deg chi=  76.844 deg, 
width=   0.800, images=  85, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.054 deg phi=  51.001 deg omega=  13.533 deg chi= -54.740 deg, 
width=   0.800, images= 154, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi=  66.129 deg omega= 273.909 deg chi=  58.186 deg, 
width=   0.800, images= 148, first=   1, secs/image=  24.000, secs/degree=  
29.999, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_09_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 45.00 mm
 theta=  11.054 deg phi=   0.000 deg omega=  12.442 deg chi= -57.063 deg, width=
   0.800, images= 450, first=   1, secs/image=  24.000, secs/degree=  30.000, 
wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, temperature=   
100.0]
[mo_TCD259_10_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi=  13.182 deg omega= 269.242 deg chi=  51.854 deg, 
width=   0.800, images= 155, first=   1, secs/image=  24.000, secs/degree=  
29.999, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 195.680 deg omega= 269.550 deg chi=  50.992 deg, 
width=   0.800, images= 155, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 50.00 
mm theta=  12.067 deg phi=  51.001 deg omega=  11.303 deg chi= -54.740 deg, 
width=   0.800, images= 166, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 50.00 
mm theta=  13.011 deg phi= 304.041 deg omega= 267.670 deg chi=  50.620 deg, 
width=   0.800, images= 166, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
;
_diffrn_measurement_bruker_total_exposure_time 59495.55045
_diffrn_reflns_number            68330
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  2701.016
_diffrn_reflns_bruker_number_gt  62318
_reflns_number_total             4745
_reflns_number_gt                4490
_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2016)'
_computing_structure_solution    'SHELXT v2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL v2019/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0102P)²+53.8361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4745
_refine_ls_number_parameters     218
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.055
_refine_diff_density_min         -3.185
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 45.0 11.054 282.013062 359.999939 22.999826 0.799978 450 23.999001 0.71073
50.0 30.0 100.00999999999999
Omega 45.0 11.6055 323.338196 309.152313 75.263824 0.800018 85 24.0 0.71073
50.0 30.0 100.00999999999999
Omega 45.0 11.054 13.532867 305.999664 -54.73983800000003 0.799988 154 24.0
0.71073 50.0 30.0 100.00999999999999
Omega 45.0 11.6055 267.187073 143.34433 55.302799 0.799988 157 24.0 0.71073
50.0 30.0 100.00999999999999
Omega 45.0 11.054 13.532867 152.999634 -54.73983800000003 0.799988 154 24.0
0.71073 50.0 30.0 100.00999999999999
Omega 45.0 11.6055 323.259155 221.149445 76.843849 0.799988 85 24.0 0.71073
50.0 30.0 100.00999999999999
Omega 45.0 11.054 13.532867 51.000648 -54.73983800000003 0.799988 154 24.0
0.71073 50.0 30.0 100.00999999999999
Omega 45.0 11.6055 273.909027 66.129272 58.185997 0.800018 148 24.0 0.71073
50.0 30.0 100.00999999999999
Phi 45.0 11.054 12.441895 6.1e-05 -57.06289699999999 0.799999 450 24.0 0.71073
50.0 30.0 100.00999999999999
Omega 45.0 11.6055 269.242157 13.182146 51.853783 0.800018 155 24.0 0.71073
50.0 30.0 100.00999999999999
Omega 45.0 11.6055 269.549988 195.680298 50.992088 0.799988 155 24.0 0.71073
50.0 30.0 100.00999999999999
Omega 50.0 12.0670005 11.302856 51.000648 -54.73983800000003 0.799988 166 24.0
0.71073 50.0 30.0 100.00999999999999
Omega 50.0 13.0105 267.670166 304.040558 50.61974 0.799988 166 24.0 0.71073
50.0 30.0 100.00999999999999

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_1 Pt 0.79714(4) 0.85982(5) 0.35028(2) 0.02867(11) Uani 1 1 d . . . . .
Pt2_1 Pt 0.46937(4) 0.41171(5) 0.37835(2) 0.03094(11) Uani 1 1 d . . . . .
Cl1_1 Cl 0.9957(3) 0.7767(3) 0.41300(13) 0.0356(6) Uani 1 1 d . . . . .
Cl2_1 Cl 0.5350(3) 0.1689(3) 0.40482(16) 0.0433(7) Uani 1 1 d . . . . .
S1_1 S 0.8951(3) 1.0724(3) 0.34989(13) 0.0316(5) Uani 1 1 d . . . . .
S2_1 S 0.2802(3) 0.4028(3) 0.42901(13) 0.0343(6) Uani 1 1 d . . . . .
O1_1 O 0.8155(8) 1.1786(8) 0.3092(4) 0.0348(17) Uani 1 1 d . . . . .
O2_1 O 0.1415(8) 0.3851(8) 0.3926(4) 0.0345(17) Uani 1 1 d . . . . .
N1_1 N 0.6841(9) 0.6742(10) 0.3463(4) 0.0298(18) Uani 1 1 d . . . . .
N2_1 N 0.6159(9) 0.9338(10) 0.3037(5) 0.0324(19) Uani 1 1 d . . . . .
H2A_1 H 0.594622 1.018543 0.320834 0.039 Uiso 1 1 calc R U . . .
H2B_1 H 0.626785 0.948524 0.262075 0.039 Uiso 1 1 calc R U . . .
N3_1 N 0.6476(10) 0.4275(10) 0.3386(5) 0.034(2) Uani 1 1 d . . . . .
H3_1 H 0.674409 0.352547 0.318433 0.041 Uiso 1 1 calc R U . . .
N4_1 N 0.8675(10) 0.5200(9) 0.3315(5) 0.033(2) Uani 1 1 d D . . . .
H4A_1 H 0.923(5) 0.596(5) 0.340(6) 0.049 Uiso 1 1 d D U . . .
H4B_1 H 0.909(6) 0.439(5) 0.344(6) 0.049 Uiso 1 1 d D U . . .
C1_1 C 0.5361(11) 0.7021(12) 0.3339(5) 0.030(2) Uani 1 1 d . . . . .
C2_1 C 0.5023(11) 0.8351(12) 0.3079(5) 0.032(2) Uani 1 1 d . . . . .
C3_1 C 0.3660(12) 0.8753(14) 0.2864(5) 0.037(2) Uani 1 1 d . . . . .
H3A_1 H 0.345471 0.966344 0.268343 0.045 Uiso 1 1 calc R U . . .
C4_1 C 0.2601(13) 0.7759(13) 0.2925(6) 0.038(3) Uani 1 1 d . . . . .
H4_1 H 0.166374 0.797843 0.276159 0.046 Uiso 1 1 calc R U . . .
C5_1 C 0.2897(12) 0.6465(14) 0.3218(5) 0.036(2) Uani 1 1 d . . . . .
H5_1 H 0.215524 0.583006 0.327350 0.043 Uiso 1 1 calc R U . . .
C6_1 C 0.4282(11) 0.6075(12) 0.3436(5) 0.031(2) Uani 1 1 d . . . . .
C7_1 C 0.7277(11) 0.5406(12) 0.3403(5) 0.032(2) Uani 1 1 d D . . . .
C8_1 C 0.9248(13) 1.1389(14) 0.4286(5) 0.038(3) Uani 1 1 d . . . . .
H8A_1 H 0.971922 1.231036 0.428414 0.057 Uiso 1 1 calc R U . . .
H8B_1 H 0.983710 1.072193 0.455311 0.057 Uiso 1 1 calc R U . . .
H8C_1 H 0.835164 1.150259 0.445572 0.057 Uiso 1 1 calc R U . . .
C9_1 C 1.0670(11) 1.0653(13) 0.3278(6) 0.037(3) Uani 1 1 d . . . . .
H9A_1 H 1.064719 1.020126 0.285901 0.055 Uiso 1 1 calc R U . . .
H9B_1 H 1.127050 1.009974 0.359364 0.055 Uiso 1 1 calc R U . . .
H9C_1 H 1.104228 1.161773 0.325787 0.055 Uiso 1 1 calc R U . . .
C10_1 C 0.2693(13) 0.5561(15) 0.4764(6) 0.044(3) Uani 1 1 d . . . . .
H10A_1 H 0.266289 0.640749 0.449287 0.066 Uiso 1 1 calc R U . . .
H10B_1 H 0.351314 0.560951 0.508529 0.066 Uiso 1 1 calc R U . . .
H10C_1 H 0.184304 0.551722 0.497529 0.066 Uiso 1 1 calc R U . . .
C11_1 C 0.2987(14) 0.2720(16) 0.4893(6) 0.046(3) Uani 1 1 d . . . . .
H11A_1 H 0.297514 0.177625 0.469740 0.069 Uiso 1 1 calc R U . . .
H11B_1 H 0.221230 0.279838 0.515203 0.069 Uiso 1 1 calc R U . . .
H11C_1 H 0.387515 0.285954 0.516344 0.069 Uiso 1 1 calc R U . . .


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_1 N2_1 2.023(9) . ?
Pt1_1 N1_1 2.056(9) . ?
Pt1_1 S1_1 2.215(3) . ?
Pt1_1 Cl1_1 2.329(3) . ?
Pt2_1 N3_1 2.006(9) . ?
Pt2_1 C6_1 2.007(11) . ?
Pt2_1 S2_1 2.223(3) . ?
Pt2_1 Cl2_1 2.421(3) . ?
S1_1 O1_1 1.474(8) . ?
S1_1 C8_1 1.769(12) . ?
S1_1 C9_1 1.776(11) . ?
S2_1 O2_1 1.470(8) . ?
S2_1 C11_1 1.767(13) . ?
S2_1 C10_1 1.769(13) . ?
N1_1 C7_1 1.338(15) . ?
N1_1 C1_1 1.443(13) . ?
N2_1 C2_1 1.447(14) . ?
N3_1 C7_1 1.313(14) . ?
N4_1 C7_1 1.395(14) . ?
C1_1 C2_1 1.391(15) . ?
C1_1 C6_1 1.403(15) . ?
C2_1 C3_1 1.390(15) . ?
C3_1 C4_1 1.403(17) . ?
C4_1 C5_1 1.382(17) . ?
C5_1 C6_1 1.408(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
N2_1 Pt1_1 N1_1 81.5(4) . . ?
N2_1 Pt1_1 S1_1 91.7(3) . . ?
N1_1 Pt1_1 S1_1 173.1(3) . . ?
N2_1 Pt1_1 Cl1_1 174.4(3) . . ?
N1_1 Pt1_1 Cl1_1 97.6(3) . . ?
S1_1 Pt1_1 Cl1_1 89.13(11) . . ?
N3_1 Pt2_1 C6_1 85.4(4) . . ?
N3_1 Pt2_1 S2_1 175.5(3) . . ?
C6_1 Pt2_1 S2_1 94.3(3) . . ?
N3_1 Pt2_1 Cl2_1 87.4(3) . . ?
C6_1 Pt2_1 Cl2_1 170.9(3) . . ?
S2_1 Pt2_1 Cl2_1 93.38(11) . . ?
O1_1 S1_1 C8_1 108.9(6) . . ?
O1_1 S1_1 C9_1 108.0(5) . . ?
C8_1 S1_1 C9_1 102.1(6) . . ?
O1_1 S1_1 Pt1_1 115.1(4) . . ?
C8_1 S1_1 Pt1_1 109.7(4) . . ?
C9_1 S1_1 Pt1_1 112.2(4) . . ?
O2_1 S2_1 C11_1 107.8(6) . . ?
O2_1 S2_1 C10_1 106.1(5) . . ?
C11_1 S2_1 C10_1 99.7(7) . . ?
O2_1 S2_1 Pt2_1 119.9(4) . . ?
C11_1 S2_1 Pt2_1 110.9(4) . . ?
C10_1 S2_1 Pt2_1 110.5(4) . . ?
C7_1 N1_1 C1_1 117.9(9) . . ?
C7_1 N1_1 Pt1_1 129.3(7) . . ?
C1_1 N1_1 Pt1_1 111.1(7) . . ?
C2_1 N2_1 Pt1_1 111.4(7) . . ?
C7_1 N3_1 Pt2_1 125.4(8) . . ?
C2_1 C1_1 C6_1 119.2(10) . . ?
C2_1 C1_1 N1_1 114.6(10) . . ?
C6_1 C1_1 N1_1 126.2(10) . . ?
C3_1 C2_1 C1_1 122.8(11) . . ?
C3_1 C2_1 N2_1 119.8(10) . . ?
C1_1 C2_1 N2_1 117.4(10) . . ?
C2_1 C3_1 C4_1 117.2(11) . . ?
C5_1 C4_1 C3_1 121.1(11) . . ?
C4_1 C5_1 C6_1 120.9(11) . . ?
C1_1 C6_1 C5_1 118.4(11) . . ?
C1_1 C6_1 Pt2_1 121.4(8) . . ?
C5_1 C6_1 Pt2_1 119.9(9) . . ?
N3_1 C7_1 N1_1 125.1(10) . . ?
N3_1 C7_1 N4_1 117.2(10) . . ?
N1_1 C7_1 N4_1 117.5(10) . . ?



# start Validation Reply Form
_vrf_PLAT971_mo_TCD259_c         
;
PROBLEM: Check Calcd Resid. Dens. 1.70Ang From C2_1 3.40 eA-3
RESPONSE: There were problems with the crystal alignment during measurement as 
well as a good amount of diffuse contribution of the sample. Both of these 
will result in worse results in the absorption correction. The absorption 
correction was manually adjusted until the optimum result was obtained. It is 
a reasonable assumption that these residuals are an artefact of the absorption 
correction due to these two issues. 
;
_vrf_PLAT972_mo_TCD259_c         
;
PROBLEM: Check Calcd Resid. Dens. 1.51Ang From C2_1 -3.50 eA-3
RESPONSE: There were problems with the crystal alignment during measurement as 
well as a good amount of diffuse contribution of the sample. Both of these 
will result in worse results in the absorption correction. The absorption 
correction was manually adjusted until the optimum result was obtained. It is 
a reasonable assumption that these residuals are an artefact of the absorption 
correction due to these two issues. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_tcd230
_database_code_depnum_ccdc_archive 'CCDC 2391913'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 I3 N9 O3 Pt2, C4 H10 O, 2(H2 O)'
_chemical_formula_sum            'C28 H44 I3 N9 O6 Pt2'
_chemical_formula_weight         1373.60
_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'
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'
I I -0.4742 1.8119 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.3526(11)
_cell_length_b                   15.6010(11)
_cell_length_c                   16.0353(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.2679(10)
_cell_angle_gamma                90
_cell_volume                     3830.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.095
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    9.766
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.6653.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71636
_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         27.142
_diffrn_reflns_theta_min         1.824
_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 0.999
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Kappa Duo Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6996
_reflns_number_total             8483
_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 (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2021) '
_computing_data_reduction        'SAINT (Bruker, 2015)'
_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         1.951
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.200
_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     448
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+4.8081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          
'C24 and C41 were modelled in two locations (84:16% and 46:54% occupied) using geometric and displacement restraints and constraints (SADI, RIGU, EADP). O23A and O23b were modelled using constraints (EXYZ and EADP). Donor N-H hydrogens located on the difference map and then refined with a riding model (AFIX).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{O23A, O23B}
3. Restrained distances
 C41B-C40 \\sim C41A-C40
 with sigma of 0.02
 O23A-C20 \\sim O23B-C20
 with sigma of 0.02
 O23B-C24B \\sim O23A-C24A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C41B) = Uanis(C41A)
Uanis(C24A) = Uanis(C24B)
Uanis(O23A) = Uanis(O23B)
5. Rigid body (RIGU) restrains
 C20, C24A, O23A, C24B, O23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C38, C40, O39, C41A, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(O23B)=1-FVAR(2)
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(O23A)=FVAR(2)
7.a Riding coordinates:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB)
7.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40C,H40D), C40(H40A,H40B)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C19(H19), C21(H21), C22(H22), C30(H30), C31(H31),
 C33(H33), C34(H34), N1(H1), N4(H4), N13(H13), N16(H16), N25(H25), N26(H26),
 N28(H28)
7.d X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N14(H14A,H14B)
7.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C36(H36A,H36B,H36C), C24A(H24A,H24B,H24C), C24B(H24D,
 H24E,H24F), C37(H37A,H37B,H37C), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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_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
C3 C 0.5866(3) 0.7813(3) 0.2499(3) 0.0142(11) Uani 1 1 d . . . . .
C5 C 0.4950(3) 0.9108(3) 0.2271(3) 0.0131(11) Uani 1 1 d . . . . .
C6 C 0.4397(3) 0.9018(3) 0.2917(3) 0.0109(10) Uani 1 1 d . . . . .
C7 C 0.3655(3) 0.9539(3) 0.2918(3) 0.0139(11) Uani 1 1 d . . . . .
H7 H 0.326918 0.948002 0.335154 0.017 Uiso 1 1 calc R U . . .
C8 C 0.3477(3) 1.0141(3) 0.2290(3) 0.0147(11) Uani 1 1 d . . . . .
C9 C 0.4033(4) 1.0239(3) 0.1652(3) 0.0165(11) Uani 1 1 d . . . . .
H9 H 0.391373 1.065653 0.122706 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4757(4) 0.9722(3) 0.1644(3) 0.0180(12) Uani 1 1 d . . . . .
H10 H 0.513466 0.978095 0.120429 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2160(4) 1.0561(4) 0.2896(4) 0.0237(13) Uani 1 1 d . . . . .
H12A H 0.190366 0.998605 0.284955 0.035 Uiso 1 1 calc R U . . .
H12B H 0.169583 1.099133 0.282765 0.035 Uiso 1 1 calc R U . . .
H12C H 0.247355 1.062703 0.344788 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4048(3) 0.6640(3) 0.2006(3) 0.0133(11) Uani 1 1 d . . . . .
C17 C 0.2929(3) 0.7768(3) 0.1863(3) 0.0134(11) Uani 1 1 d . . . . .
C18 C 0.2587(3) 0.7682(3) 0.2647(3) 0.0140(11) Uani 1 1 d . . . . .
C19 C 0.1779(3) 0.8036(3) 0.2762(3) 0.0146(11) Uani 1 1 d . . . . .
H19 H 0.151801 0.794111 0.327273 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1340(4) 0.8529(4) 0.2137(4) 0.0212(12) Uani 1 1 d D . . . .
C21 C 0.1703(4) 0.8653(4) 0.1382(3) 0.0212(12) Uani 1 1 d . . . . .
H21 H 0.141539 0.899967 0.095931 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2491(4) 0.8266(3) 0.1252(4) 0.0192(12) Uani 1 1 d . . . . .
H22 H 0.273856 0.834250 0.073116 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3086(3) 0.8560(3) 0.4761(3) 0.0133(11) Uani 1 1 d . . . . .
C29 C 0.1755(3) 0.8971(3) 0.5445(3) 0.0158(11) Uani 1 1 d . . . . .
C30 C 0.1083(4) 0.8976(4) 0.4812(4) 0.0238(13) Uani 1 1 d . . . . .
H30 H 0.120576 0.908471 0.425019 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0229(4) 0.8823(4) 0.5009(4) 0.0282(14) Uani 1 1 d . . . . .
H31 H -0.023025 0.881948 0.457794 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0046(4) 0.8675(4) 0.5825(4) 0.0288(14) Uani 1 1 d . . . . .
C33 C 0.0714(4) 0.8713(4) 0.6465(4) 0.0233(13) Uani 1 1 d . . . . .
H33 H 0.058458 0.864055 0.703051 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1569(4) 0.8858(4) 0.6271(3) 0.0194(12) Uani 1 1 d . . . . .
H34 H 0.202560 0.888096 0.670468 0.023 Uiso 1 1 calc R U . . .
C36 C -0.1465(4) 0.8453(6) 0.5444(5) 0.048(2) Uani 1 1 d . . . . .
H36A H -0.156753 0.902667 0.520648 0.073 Uiso 1 1 calc R U . . .
H36B H -0.199657 0.824839 0.568074 0.073 Uiso 1 1 calc R U . . .
H36C H -0.130675 0.805994 0.500283 0.073 Uiso 1 1 calc R U . . .
I1 I 0.60618(2) 0.89748(2) 0.45928(2) 0.01775(8) Uani 1 1 d . . . . .
I2 I 0.46218(2) 0.66636(2) 0.48284(2) 0.01381(8) Uani 1 1 d . . . . .
I3 I 0.20335(2) 0.58911(2) 0.38128(2) 0.01756(8) Uani 1 1 d . . . . .
N1 N 0.5424(3) 0.7496(3) 0.3083(3) 0.0128(9) Uani 1 1 d . . . . .
H1 H 0.547446 0.694009 0.316576 0.015 Uiso 1 1 calc R U . . .
N2 N 0.6529(3) 0.7383(3) 0.2181(3) 0.0205(10) Uani 1 1 d . . . . .
H2A H 0.667352 0.686905 0.237082 0.025 Uiso 1 1 calc R U . . .
H2B H 0.681697 0.761670 0.178469 0.025 Uiso 1 1 calc R U . . .
N4 N 0.5704(3) 0.8604(3) 0.2170(3) 0.0153(9) Uani 1 1 d . . . . .
H4 H 0.610262 0.882423 0.186650 0.018 Uiso 1 1 calc R U . . .
N13 N 0.3826(3) 0.6373(3) 0.2727(3) 0.0148(9) Uani 1 1 d . . . . .
H13 H 0.391823 0.582913 0.284837 0.018 Uiso 1 1 calc R U . . .
N14 N 0.4626(3) 0.6211(3) 0.1569(3) 0.0189(10) Uani 1 1 d . . . . .
H14A H 0.486526 0.573503 0.177216 0.023 Uiso 1 1 calc R U . . .
H14B H 0.476373 0.640675 0.108154 0.023 Uiso 1 1 calc R U . . .
N16 N 0.3713(3) 0.7365(3) 0.1658(3) 0.0144(9) Uani 1 1 d . . . . .
H16 H 0.400528 0.760931 0.127114 0.017 Uiso 1 1 calc R U . . .
N25 N 0.3895(3) 0.8770(3) 0.4614(3) 0.0134(9) Uani 1 1 d . . . . .
H25 H 0.412858 0.921889 0.487711 0.016 Uiso 1 1 calc R U . . .
N26 N 0.2733(3) 0.7847(3) 0.4446(3) 0.0124(9) Uani 1 1 d . . . . .
H26 H 0.222653 0.768579 0.461514 0.015 Uiso 1 1 calc R U . . .
N28 N 0.2638(3) 0.9099(3) 0.5245(3) 0.0198(10) Uani 1 1 d . . . . .
H28 H 0.291120 0.955745 0.544861 0.024 Uiso 1 1 calc R U . . .
O11 O 0.2758(2) 1.0675(2) 0.2258(2) 0.0186(8) Uani 1 1 d . . . . .
O35 O -0.0770(3) 0.8490(4) 0.6085(3) 0.0423(13) Uani 1 1 d . . . . .
Pt1 Pt 0.46317(2) 0.81300(2) 0.38260(2) 0.01092(5) Uani 1 1 d . . . . .
Pt2 Pt 0.32881(2) 0.71045(2) 0.35960(2) 0.01100(5) Uani 1 1 d . . . . .
C24A C 0.0100(7) 0.9432(10) 0.1785(7) 0.042(3) Uani 0.84(3) 1 d D . P A 1
H24A H -0.040543 0.967266 0.204159 0.063 Uiso 0.84(3) 1 calc R U P A 1
H24B H -0.010060 0.910563 0.128422 0.063 Uiso 0.84(3) 1 calc R U P A 1
H24C H 0.048403 0.989708 0.162838 0.063 Uiso 0.84(3) 1 calc R U P A 1
O23A O 0.0567(3) 0.8878(3) 0.2366(3) 0.0292(10) Uani 0.84(3) 1 d D . P A 1
C24B C -0.005(3) 0.903(5) 0.165(3) 0.042(3) Uani 0.16(3) 1 d D . P A 2
H24D H -0.033474 0.958605 0.171533 0.063 Uiso 0.16(3) 1 calc R U P A 2
H24E H -0.048540 0.857564 0.161000 0.063 Uiso 0.16(3) 1 calc R U P A 2
H24F H 0.026754 0.904010 0.113921 0.063 Uiso 0.16(3) 1 calc R U P A 2
O23B O 0.0567(3) 0.8878(3) 0.2366(3) 0.0292(10) Uani 0.16(3) 1 d D . P A 2
C37 C 0.8198(5) 0.8707(4) 0.3074(5) 0.0415(17) Uani 1 1 d . . . . .
H37A H 0.841760 0.900666 0.358399 0.062 Uiso 1 1 calc R U . . .
H37B H 0.759161 0.853110 0.312514 0.062 Uiso 1 1 calc R U . . .
H37C H 0.822491 0.909120 0.259281 0.062 Uiso 1 1 calc R U . . .
C38 C 0.8745(5) 0.7935(5) 0.2951(5) 0.0416(17) Uani 1 1 d . . . . .
H38A H 0.853944 0.764209 0.242556 0.050 Uiso 1 1 calc R U . . .
H38B H 0.936052 0.810889 0.290849 0.050 Uiso 1 1 calc R U . . .
C40 C 0.9415(5) 0.6800(5) 0.3753(5) 0.0444(18) Uani 1 1 d D . . . .
H40C H 0.996016 0.713487 0.372887 0.053 Uiso 0.54(3) 1 calc R U P B 2
H40D H 0.938838 0.638278 0.328643 0.053 Uiso 0.54(3) 1 calc R U P B 2
H40A H 0.994577 0.710592 0.397972 0.053 Uiso 0.46(3) 1 calc R U P B 1
H40B H 0.953617 0.651805 0.322067 0.053 Uiso 0.46(3) 1 calc R U P B 1
O39 O 0.8687(3) 0.7366(3) 0.3642(3) 0.0366(11) Uani 1 1 d . . . . .
C41A C 0.9104(18) 0.6143(14) 0.4391(13) 0.049(4) Uani 0.46(3) 1 d D . P B 1
H41A H 0.896305 0.644273 0.490086 0.074 Uiso 0.46(3) 1 calc R U P B 1
H41B H 0.956856 0.572436 0.452769 0.074 Uiso 0.46(3) 1 calc R U P B 1
H41C H 0.858255 0.584586 0.414792 0.074 Uiso 0.46(3) 1 calc R U P B 1
C41B C 0.9447(17) 0.6323(13) 0.4558(9) 0.049(4) Uani 0.54(3) 1 d D . P B 2
H41D H 0.939891 0.672865 0.501963 0.074 Uiso 0.54(3) 1 calc R U P B 2
H41E H 1.000143 0.601252 0.463872 0.074 Uiso 0.54(3) 1 calc R U P B 2
H41F H 0.896104 0.591499 0.454733 0.074 Uiso 0.54(3) 1 calc R U P B 2
O1S O 0.2927(3) 0.3072(3) 0.5651(3) 0.0259(9) Uani 1 1 d . . . . .
H1SA H 0.238845 0.297330 0.590680 0.039 Uiso 1 1 d R U . . .
H1SB H 0.337345 0.268940 0.572980 0.039 Uiso 1 1 d R U . . .
O2S O 0.3002(3) 0.3743(3) 0.4050(3) 0.0317(11) Uani 1 1 d . . . . .
H2SA H 0.297331 0.360078 0.459089 0.048 Uiso 1 1 d R U . . .
H2SB H 0.268931 0.417568 0.400799 0.048 Uiso 1 1 d 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
C3 N1 1.294(7) . ?
C3 N2 1.351(7) . ?
C3 N4 1.358(7) . ?
C5 C6 1.394(7) . ?
C5 C10 1.404(7) . ?
C5 N4 1.418(7) . ?
C6 C7 1.400(7) . ?
C6 Pt1 2.024(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(7) . ?
C8 C9 1.389(7) . ?
C8 O11 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(8) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 O11 1.436(7) . ?
C15 N13 1.298(7) . ?
C15 N14 1.348(7) . ?
C15 N16 1.345(7) . ?
C17 C18 1.405(7) . ?
C17 C22 1.384(7) . ?
C17 N16 1.418(7) . ?
C18 C19 1.382(7) . ?
C18 Pt2 2.011(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 C21 1.384(8) . ?
C20 O23A 1.380(7) . ?
C20 O23B 1.380(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(8) . ?
C22 H22 0.9500 . ?
C27 N25 1.322(7) . ?
C27 N26 1.322(6) . ?
C27 N28 1.364(7) . ?
C29 C30 1.392(8) . ?
C29 C34 1.388(8) . ?
C29 N28 1.429(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(9) . ?
C32 C33 1.398(9) . ?
C32 O35 1.379(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(8) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 O35 1.427(8) . ?
I1 Pt1 2.7690(4) . ?
I2 Pt1 2.7967(4) . ?
I2 Pt2 2.8230(4) . ?
I3 Pt2 2.7412(4) . ?
N1 H1 0.8800 . ?
N1 Pt1 2.024(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N4 H4 0.8800 . ?
N13 H13 0.8800 . ?
N13 Pt2 2.024(4) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N16 H16 0.8800 . ?
N25 H25 0.8800 . ?
N25 Pt1 2.021(4) . ?
N26 H26 0.8800 . ?
N26 Pt2 2.024(4) . ?
N28 H28 0.8800 . ?
Pt1 Pt2 2.6149(3) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A O23A 1.425(8) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C24B O23B 1.450(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.489(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O39 1.427(8) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O39 1.425(8) . ?
C40 C41A 1.548(16) . ?
C40 C41B 1.488(14) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
O1S H1SA 0.9618 . ?
O1S H1SB 0.9112 . ?
O2S H2SA 0.9002 . ?
O2S H2SB 0.8279 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C3 N2 122.2(5) . . ?
N1 C3 N4 122.5(5) . . ?
N2 C3 N4 115.3(5) . . ?
C6 C5 C10 119.6(5) . . ?
C6 C5 N4 125.2(5) . . ?
C10 C5 N4 115.3(5) . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 Pt1 121.2(4) . . ?
C7 C6 Pt1 119.8(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.7(5) . . ?
O11 C8 C7 123.2(5) . . ?
O11 C8 C9 116.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O11 C12 H12A 109.5 . . ?
O11 C12 H12B 109.5 . . ?
O11 C12 H12C 109.5 . . ?
N13 C15 N14 122.0(5) . . ?
N13 C15 N16 121.4(5) . . ?
N16 C15 N14 116.7(5) . . ?
C18 C17 N16 123.0(5) . . ?
C22 C17 C18 119.6(5) . . ?
C22 C17 N16 117.4(5) . . ?
C17 C18 Pt2 120.4(4) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 Pt2 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.0(5) . . ?
O23A C20 C19 113.9(5) . . ?
O23A C20 C21 126.0(5) . . ?
O23B C20 C19 113.9(5) . . ?
O23B C20 C21 126.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.5(5) . . ?
C21 C22 H22 119.3 . . ?
N25 C27 N28 118.0(5) . . ?
N26 C27 N25 120.2(5) . . ?
N26 C27 N28 121.7(5) . . ?
C30 C29 N28 120.0(5) . . ?
C34 C29 C30 120.1(5) . . ?
C34 C29 N28 119.9(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(6) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 O35 125.2(6) . . ?
O35 C32 C33 114.9(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 119.9(5) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
Pt1 I2 Pt2 55.459(9) . . ?
C3 N1 H1 116.2 . . ?
C3 N1 Pt1 127.5(4) . . ?
Pt1 N1 H1 116.2 . . ?
C3 N2 H2A 120.0 . . ?
C3 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C3 N4 C5 126.0(5) . . ?
C3 N4 H4 117.0 . . ?
C5 N4 H4 117.0 . . ?
C15 N13 H13 117.3 . . ?
C15 N13 Pt2 125.5(4) . . ?
Pt2 N13 H13 117.3 . . ?
C15 N14 H14A 120.0 . . ?
C15 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C15 N16 C17 125.6(5) . . ?
C15 N16 H16 117.2 . . ?
C17 N16 H16 117.2 . . ?
C27 N25 H25 117.8 . . ?
C27 N25 Pt1 124.5(4) . . ?
Pt1 N25 H25 117.8 . . ?
C27 N26 H26 118.0 . . ?
C27 N26 Pt2 124.0(4) . . ?
Pt2 N26 H26 118.0 . . ?
C27 N28 C29 124.6(4) . . ?
C27 N28 H28 117.7 . . ?
C29 N28 H28 117.7 . . ?
C8 O11 C12 116.8(4) . . ?
C32 O35 C36 115.9(5) . . ?
C6 Pt1 I1 94.99(14) . . ?
C6 Pt1 I2 164.93(14) . . ?
C6 Pt1 Pt2 102.75(14) . . ?
I1 Pt1 I2 99.914(12) . . ?
N1 Pt1 C6 89.59(19) . . ?
N1 Pt1 I1 90.14(12) . . ?
N1 Pt1 I2 88.16(12) . . ?
N1 Pt1 Pt2 96.92(12) . . ?
N25 Pt1 C6 91.97(19) . . ?
N25 Pt1 I1 87.10(12) . . ?
N25 Pt1 I2 91.01(12) . . ?
N25 Pt1 N1 176.94(17) . . ?
N25 Pt1 Pt2 85.31(12) . . ?
Pt2 Pt1 I1 160.899(12) . . ?
Pt2 Pt1 I2 62.780(10) . . ?
C18 Pt2 I2 163.45(14) . . ?
C18 Pt2 I3 93.67(14) . . ?
C18 Pt2 N13 87.41(19) . . ?
C18 Pt2 N26 91.39(19) . . ?
C18 Pt2 Pt1 101.81(14) . . ?
I3 Pt2 I2 102.878(12) . . ?
N13 Pt2 I2 91.86(12) . . ?
N13 Pt2 I3 91.43(13) . . ?
N13 Pt2 Pt1 94.80(13) . . ?
N26 Pt2 I2 89.31(12) . . ?
N26 Pt2 I3 88.58(12) . . ?
N26 Pt2 N13 178.80(17) . . ?
N26 Pt2 Pt1 85.51(12) . . ?
Pt1 Pt2 I2 61.760(10) . . ?
Pt1 Pt2 I3 163.542(12) . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O23A C24A H24A 109.5 . . ?
O23A C24A H24B 109.5 . . ?
O23A C24A H24C 109.5 . . ?
C20 O23A C24A 117.8(6) . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O23B C24B H24D 109.5 . . ?
O23B C24B H24E 109.5 . . ?
O23B C24B H24F 109.5 . . ?
C20 O23B C24B 112(3) . . ?
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 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O39 C38 C37 109.4(6) . . ?
O39 C38 H38A 109.8 . . ?
O39 C38 H38B 109.8 . . ?
H40C C40 H40D 107.8 . . ?
H40A C40 H40B 109.2 . . ?
O39 C40 H40C 108.9 . . ?
O39 C40 H40D 108.9 . . ?
O39 C40 H40A 111.3 . . ?
O39 C40 H40B 111.3 . . ?
O39 C40 C41A 102.4(11) . . ?
O39 C40 C41B 113.2(10) . . ?
C41A C40 H40A 111.3 . . ?
C41A C40 H40B 111.3 . . ?
C41B C40 H40C 108.9 . . ?
C41B C40 H40D 108.9 . . ?
C40 O39 C38 112.9(6) . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
H1SA O1S H1SB 119.8 . . ?
H2SA O2S H2SB 102.1 . . ?

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
C7 H7 N25 0.95 2.44 2.970(7) 115 . yes
C9 H9 I2 0.95 3.31 3.946(5) 126 2_655 yes
C9 H9 O1S 0.95 2.62 3.463(7) 148 4_575 yes
C12 H12B O35 0.98 2.47 3.152(7) 127 3_576 yes
C22 H22 I2 0.95 3.33 4.127(6) 143 4_575 yes
C36 H36C O39 0.98 2.44 3.374(9) 160 1_455 yes
N2 H2A O11 0.88 2.12 2.993(6) 170 2_645 yes
N2 H2B O2S 0.88 2.24 3.021(6) 148 2_655 yes
N4 H4 O2S 0.88 2.09 2.898(6) 153 2_655 yes
N14 H14B I1 0.88 3.28 4.004(5) 142 4_575 yes
N14 H14B N25 0.88 2.63 3.251(6) 128 4_575 yes
N16 H16 I2 0.88 2.80 3.670(4) 168 4_575 yes
N25 H25 I1 0.88 2.96 3.740(4) 148 3_676 yes
N28 H28 I1 0.88 2.78 3.607(5) 156 3_676 yes
C38 H38B O23B 0.99 2.42 3.355(9) 157 1_655 yes
O1S H1SA O39 0.96 1.93 2.883(7) 173 3_666 yes
O1S H1SB I1 0.91 2.80 3.585(4) 145 3_666 yes
O1S H1SB N1 0.91 2.57 3.248(6) 132 3_666 yes
O2S H2SA O1S 0.90 1.90 2.784(6) 169 . yes
O2S H2SB I3 0.83 2.87 3.674(4) 165 . 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
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C5 C10 C9 0.1(8) . . . . ?
C6 C5 N4 C3 21.8(8) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 O11 -179.8(5) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C7 C8 O11 C12 -2.5(7) . . . . ?
C8 C9 C10 C5 -0.8(8) . . . . ?
C9 C8 O11 C12 177.8(5) . . . . ?
C10 C5 C6 C7 0.6(7) . . . . ?
C10 C5 C6 Pt1 178.9(4) . . . . ?
C10 C5 N4 C3 -156.3(5) . . . . ?
C17 C18 C19 C20 -5.3(8) . . . . ?
C18 C17 C22 C21 -2.8(8) . . . . ?
C18 C17 N16 C15 26.4(8) . . . . ?
C18 C19 C20 C21 1.6(8) . . . . ?
C18 C19 C20 O23A -176.3(5) . . . . ?
C18 C19 C20 O23B -176.3(5) . . . . ?
C19 C20 C21 C22 1.5(8) . . . . ?
C19 C20 O23A C24A 176.5(9) . . . . ?
C19 C20 O23B C24B -153(3) . . . . ?
C20 C21 C22 C17 -0.9(8) . . . . ?
C21 C20 O23A C24A -1.3(11) . . . . ?
C21 C20 O23B C24B 29(3) . . . . ?
C22 C17 C18 C19 5.8(7) . . . . ?
C22 C17 C18 Pt2 -171.4(4) . . . . ?
C22 C17 N16 C15 -153.6(5) . . . . ?
C29 C30 C31 C32 0.7(9) . . . . ?
C30 C29 C34 C33 2.9(8) . . . . ?
C30 C29 N28 C27 -63.7(7) . . . . ?
C30 C31 C32 C33 2.6(10) . . . . ?
C30 C31 C32 O35 -177.9(6) . . . . ?
C31 C32 C33 C34 -3.2(9) . . . . ?
C31 C32 O35 C36 0.1(10) . . . . ?
C32 C33 C34 C29 0.5(9) . . . . ?
C33 C32 O35 C36 179.6(6) . . . . ?
C34 C29 C30 C31 -3.5(8) . . . . ?
C34 C29 N28 C27 117.7(6) . . . . ?
N1 C3 N4 C5 -14.0(8) . . . . ?
N2 C3 N1 Pt1 163.6(4) . . . . ?
N2 C3 N4 C5 166.7(5) . . . . ?
N4 C3 N1 Pt1 -15.6(7) . . . . ?
N4 C5 C6 C7 -177.4(5) . . . . ?
N4 C5 C6 Pt1 0.9(7) . . . . ?
N4 C5 C10 C9 178.3(5) . . . . ?
N13 C15 N16 C17 -20.6(8) . . . . ?
N14 C15 N13 Pt2 159.7(4) . . . . ?
N14 C15 N16 C17 159.8(5) . . . . ?
N16 C15 N13 Pt2 -19.9(7) . . . . ?
N16 C17 C18 C19 -174.1(5) . . . . ?
N16 C17 C18 Pt2 8.7(7) . . . . ?
N16 C17 C22 C21 177.2(5) . . . . ?
N25 C27 N26 Pt2 -9.1(7) . . . . ?
N25 C27 N28 C29 178.6(5) . . . . ?
N26 C27 N25 Pt1 6.4(7) . . . . ?
N26 C27 N28 C29 -1.5(8) . . . . ?
N28 C27 N25 Pt1 -173.7(4) . . . . ?
N28 C27 N26 Pt2 171.1(4) . . . . ?
N28 C29 C30 C31 177.9(5) . . . . ?
N28 C29 C34 C33 -178.5(5) . . . . ?
O11 C8 C9 C10 -179.5(5) . . . . ?
O35 C32 C33 C34 177.3(6) . . . . ?
Pt1 C6 C7 C8 -178.9(4) . . . . ?
Pt2 C18 C19 C20 171.9(4) . . . . ?
O23A C20 C21 C22 179.2(5) . . . . ?
O23B C20 C21 C22 179.2(5) . . . . ?
C37 C38 O39 C40 -157.0(6) . . . . ?
C41A C40 O39 C38 -168.2(11) . . . . ?
C41B C40 O39 C38 169.0(12) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id POS616
_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_tcd257
_database_code_depnum_ccdc_archive 'CCDC 2391916'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H26 Cl2 N6 O3 Pt2 S2, 4.727(H2 O)'
_chemical_formula_sum            'C19 H35.46 Cl2 N6 O7.73 Pt2 S2'
_chemical_formula_weight         996.83
_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.4585(12)
_cell_length_b                   12.2662(7)
_cell_length_c                   11.1763(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2941.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.409
_cell_measurement_theta_min      2.466
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    9.876
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Krause, 2015) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.6560.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1901
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      100.00
_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 0.998
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Kappa Duo Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5136
_reflns_number_total             6034
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2021) '
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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         2.882
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.076
_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)+(0.0334P)²+29.6622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          
'One Pt-Cl moiety (Pt2-Cl2) was disordered and modelled over two locations (72:28% occupancy). Water hydrogens were placed to optimise hydrogen bond contacts and restrained (AFIX). One water O5s was modelled with the same occupancy as Cl2a (72%). Disordered moieties were modelled using using restraints (RIGU, SIMU, SADI, DFIX) and constraints (EADP, EXYZ). The structure was modelled as an inversion twin. The high residual (2.8 e/A3) is ca 0.9 Angstroms from the Pt1 centre and is an absorption artefact.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.511(19)
 0.489(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Shared sites
{C11A, C11B}
4. Restrained distances
 H1SB-H2SB
 2.2 with sigma of 0.02
 C13-C11A \\sim C13-C11B \\sim C8-C11A \\sim C8-C11B
 with sigma of 0.02
 Pt2-Cl2A \\sim Pt2-Cl2B
 with sigma of 0.02
 C15-Pt2 \\sim C15-Pt2A
 with sigma of 0.02
 Cl2A-Pt2 \\sim Cl2A-Pt2A
 with sigma of 0.02
 Cl2B-Pt2 \\sim Cl2B-Pt2A
 with sigma of 0.02
 N22-Pt2 \\sim N22-Pt2A
 with sigma of 0.02
 Pt2-C15 \\sim Pt2A-C15
 with sigma of 0.02
 Pt2-S2 \\sim Pt2A-S2
 with sigma of 0.02
 Pt2A-N22 \\sim Pt2-N22
 with sigma of 0.02
 Pt2-Cl2A \\sim Pt2A-Cl2B
 with sigma of 0.02
 O2-C11A \\sim O1-C11B
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
O1 \\sim O2S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Cl1 \\sim Cl2A \\sim Cl2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11B) = Uanis(C11A)
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(C11A) = Uanis(C11B)
Uanis(O2) = Uanis(O1)
6. Rigid body (RIGU) restrains
 C8, C11B, O1, C5, C6, C7, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11B, O1, C11A, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, S2, O28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, N19, N21, N22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C16, C17, C18, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Cl2B)=Sof(H22A)=Sof(Pt2A)=1-FVAR(1)
 Sof(Cl2A)=Sof(H22)=Sof(Pt2)=Sof(O5S)=Sof(H5SA)=Sof(H5SB)=FVAR(1)
 Sof(C11B)=Sof(O1)=1-FVAR(2)
 Sof(C11A)=Sof(O2)=FVAR(2)
8.a Riding coordinates:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB), O4S(H4SA,H4SB), O5S(H5SA,H5SB)
8.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C14(H14), C17(H17), C18(H18), N1(H1), N4(H4),
 N19(H19), N22(H22), N22(H22A)
8.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N21(H21A,H21B)
8.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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_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
C2 C 0.6704(8) 0.0923(13) 0.5298(17) 0.030(4) Uani 1 1 d . . . . .
C5 C 0.7617(7) 0.2115(13) 0.5679(15) 0.027(3) Uani 1 1 d . . . . .
C6 C 0.7336(7) 0.2866(13) 0.6433(17) 0.030(4) Uani 1 1 d . . . . .
C7 C 0.7665(7) 0.3846(12) 0.6641(15) 0.025(3) Uani 1 1 d . . . . .
H7 H 0.747462 0.439750 0.711212 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8263(6) 0.4034(11) 0.6178(18) 0.027(3) Uani 1 1 d D . . . .
C9 C 0.8544(7) 0.3225(14) 0.5465(18) 0.033(4) Uani 1 1 d . . . . .
H9 H 0.895525 0.332531 0.516862 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8216(8) 0.2282(14) 0.520(2) 0.035(4) Uani 1 1 d . . . . .
H10 H 0.839652 0.174639 0.469251 0.042 Uiso 1 1 calc R U . . .
C11B C 0.8606(6) 0.5037(11) 0.648(2) 0.036(3) Uani 0.76(17) 1 d D . P A 2
C13 C 0.8278(6) 0.6048(11) 0.684(2) 0.035(4) Uani 1 1 d D . . . .
C14 C 0.7684(7) 0.6274(12) 0.6412(17) 0.027(4) Uani 1 1 d . . . . .
H14 H 0.749023 0.575040 0.590893 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7354(7) 0.7233(12) 0.6679(14) 0.024(4) Uani 1 1 d D . . . .
C16 C 0.7671(7) 0.7956(13) 0.7463(15) 0.027(3) Uani 1 1 d . . . . .
C17 C 0.8277(8) 0.7739(14) 0.7818(18) 0.030(4) Uani 1 1 d . . . . .
H17 H 0.848672 0.826558 0.829310 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8583(7) 0.6819(14) 0.7524(17) 0.033(4) Uani 1 1 d . . . . .
H18 H 0.899987 0.670235 0.778207 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6812(8) 0.9257(14) 0.7853(17) 0.032(4) Uani 1 1 d . . . . .
C23 C 0.6205(10) 0.3154(17) 0.987(2) 0.048(5) Uani 1 1 d . . . . .
H23A H 0.616198 0.367373 1.052798 0.072 Uiso 1 1 calc R U . . .
H23B H 0.648825 0.256588 1.010427 0.072 Uiso 1 1 calc R U . . .
H23C H 0.579551 0.284675 0.967271 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5962(10) 0.4916(14) 0.836(2) 0.045(5) Uani 1 1 d . . . . .
H24A H 0.610719 0.538855 0.770940 0.067 Uiso 1 1 calc R U . . .
H24B H 0.592219 0.534310 0.909564 0.067 Uiso 1 1 calc R U . . .
H24C H 0.555592 0.460543 0.814679 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5863(11) 0.538(2) 0.465(2) 0.067(7) Uani 1 1 d . . . . .
H25A H 0.589576 0.498714 0.540911 0.100 Uiso 1 1 calc R U . . .
H25B H 0.589090 0.486907 0.398311 0.100 Uiso 1 1 calc R U . . .
H25C H 0.546312 0.576781 0.461776 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6281(10) 0.7085(19) 0.3259(19) 0.050(5) Uani 1 1 d . . . . .
H26A H 0.627630 0.659625 0.256533 0.075 Uiso 1 1 calc R U . . .
H26B H 0.658928 0.766325 0.312916 0.075 Uiso 1 1 calc R U . . .
H26C H 0.586773 0.741096 0.336249 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5359(2) 0.2484(5) 0.7481(6) 0.0617(17) Uani 1 1 d . . . . .
Cl2A Cl 0.5454(2) 0.8048(5) 0.5500(6) 0.0347(12) Uani 0.727(8) 1 d D U P B 1
Cl2B Cl 0.5312(6) 0.7388(12) 0.6161(17) 0.0347(12) Uani 0.273(8) 1 d D U P B 2
N1 N 0.6310(6) 0.1586(11) 0.5744(15) 0.034(4) Uani 1 1 d . . . . .
H1 H 0.592932 0.154715 0.545536 0.040 Uiso 1 1 calc R U . . .
N3 N 0.6542(7) 0.0011(11) 0.4691(13) 0.038(4) Uani 1 1 d . . . . .
H3A H 0.614627 -0.014984 0.458604 0.045 Uiso 1 1 calc R U . . .
H3B H 0.683272 -0.042064 0.440034 0.045 Uiso 1 1 calc R U . . .
N4 N 0.7341(6) 0.1132(11) 0.5327(15) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.759189 0.060115 0.510530 0.039 Uiso 1 1 calc R U . . .
N19 N 0.7411(6) 0.8966(10) 0.7840(15) 0.028(3) Uani 1 1 d . . . . .
H19 H 0.767828 0.945858 0.809456 0.034 Uiso 1 1 calc R U . . .
N21 N 0.6699(7) 1.0189(12) 0.8404(15) 0.042(4) Uani 1 1 d . . . . .
H21A H 0.631747 1.045283 0.842062 0.050 Uiso 1 1 calc R U . . .
H21B H 0.700420 1.054590 0.875373 0.050 Uiso 1 1 calc R U . . .
N22 N 0.6399(6) 0.8666(12) 0.7311(13) 0.035(4) Uani 1 1 d D . . . .
H22 H 0.601223 0.878244 0.753738 0.043 Uiso 0.727(8) 1 calc R U P B 1
H22A H 0.601710 0.890517 0.742304 0.043 Uiso 0.273(8) 1 calc R U P B 2
O1 O 0.9188(6) 0.502(3) 0.632(7) 0.039(7) Uani 0.76(17) 1 d D U P A 2
O27 O 0.7102(6) 0.4356(10) 0.9002(14) 0.041(3) Uani 1 1 d . . . . .
O28 O 0.7027(5) 0.5696(10) 0.4195(13) 0.037(3) Uani 1 1 d . . . . .
Pt1 Pt 0.64523(2) 0.27078(5) 0.70224(2) 0.02737(16) Uani 1 1 d . . . . .
Pt2 Pt 0.65002(13) 0.7532(3) 0.6041(3) 0.0224(5) Uani 0.727(8) 1 d D . P B 1
S1 S 0.65117(19) 0.3837(3) 0.8587(4) 0.0290(9) Uani 1 1 d . . . . .
S2 S 0.64792(19) 0.6342(4) 0.4548(4) 0.0331(10) Uani 1 1 d D . . . .
O1S O 0.5059(11) 0.3124(17) 0.433(3) 0.135(10) Uani 1 1 d . . . C 2
H1SA H 0.487685 0.322935 0.364441 0.202 Uiso 1 1 d R U . C 2
H1SB H 0.483475 0.348795 0.484051 0.202 Uiso 1 1 d DR U . C 2
O2S O 0.4547(11) 0.437(2) 0.618(2) 0.165(14) Uani 1 1 d . . . . .
H2SA H 0.452990 0.501269 0.651318 0.248 Uiso 1 1 d R U . . .
H2SB H 0.474040 0.396789 0.670698 0.248 Uiso 1 1 d DR U . . .
O3S O 0.4766(6) 0.9974(14) 0.2766(15) 0.068(4) Uani 1 1 d . . . . .
H3SA H 0.482912 1.027232 0.346126 0.101 Uiso 1 1 d R U . . .
H3SB H 0.473632 0.927982 0.291616 0.101 Uiso 1 1 d R U . . .
O4S O 0.5072(5) 0.0942(13) 0.4820(13) 0.059(4) Uani 1 1 d . . . . .
H4SA H 0.488339 0.060828 0.540427 0.088 Uiso 1 1 d R U . . .
H4SB H 0.497159 0.162448 0.490917 0.088 Uiso 1 1 d R U . . .
O5S O 0.4837(9) 0.6229(17) 0.705(3) 0.076(6) Uani 0.727(8) 1 d . . P B 1
H5SA H 0.480177 0.622882 0.782105 0.114 Uiso 0.727(8) 1 d R U P B 1
H5SB H 0.500917 0.685362 0.687845 0.114 Uiso 0.727(8) 1 d R U P B 1
Pt2A Pt 0.6429(4) 0.7322(8) 0.6266(8) 0.0280(16) Uani 0.273(8) 1 d D . P B 2
C11A C 0.8606(6) 0.5037(11) 0.648(2) 0.036(3) Uani 0.24(17) 1 d D . P A 1
O2 O 0.918(3) 0.507(9) 0.677(17) 0.039(7) Uani 0.24(17) 1 d D . P A 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
C2 N1 1.27(2) . ?
C2 N3 1.35(2) . ?
C2 N4 1.39(2) . ?
C5 C6 1.39(2) . ?
C5 C10 1.41(2) . ?
C5 N4 1.40(2) . ?
C6 C7 1.41(2) . ?
C6 Pt1 2.016(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 C9 1.41(2) . ?
C8 C11B 1.474(14) . ?
C8 C11A 1.474(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C11B C13 1.481(14) . ?
C11B O1 1.261(18) . ?
C13 C14 1.39(2) . ?
C13 C18 1.38(2) . ?
C13 C11A 1.481(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15 C16 1.42(2) . ?
C15 Pt2 1.999(15) . ?
C15 Pt2A 2.040(17) . ?
C16 C17 1.38(2) . ?
C16 N19 1.42(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(3) . ?
C18 H18 0.9500 . ?
C20 N19 1.33(2) . ?
C20 N21 1.32(2) . ?
C20 N22 1.30(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 S1 1.78(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 S1 1.791(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 S2 1.77(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 S2 1.76(2) . ?
Cl1 Pt1 2.417(4) . ?
Cl2A Pt2 2.410(5) . ?
Cl2B Pt2A 2.400(14) . ?
N1 H1 0.8800 . ?
N1 Pt1 2.007(15) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H4 0.8800 . ?
N19 H19 0.8800 . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
N22 H22 0.8800 . ?
N22 H22A 0.8800 . ?
N22 Pt2 1.999(14) . ?
N22 Pt2A 2.021(17) . ?
O27 S1 1.491(12) . ?
O28 S2 1.471(12) . ?
Pt1 S1 2.234(5) . ?
Pt2 S2 2.218(6) . ?
S2 Pt2A 2.268(11) . ?
O1S H1SA 0.8700 . ?
O1S H1SB 0.8701 . ?
O2S H2SA 0.8697 . ?
O2S H2SB 0.8705 . ?
O3S H3SA 0.8698 . ?
O3S H3SB 0.8699 . ?
O4S H4SA 0.8704 . ?
O4S H4SB 0.8698 . ?
O5S H5SA 0.8701 . ?
O5S H5SB 0.8705 . ?
C11A O2 1.26(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C2 N3 123.6(16) . . ?
N1 C2 N4 121.7(15) . . ?
N3 C2 N4 114.6(15) . . ?
C6 C5 C10 122.2(15) . . ?
C6 C5 N4 124.0(14) . . ?
N4 C5 C10 113.9(15) . . ?
C5 C6 C7 116.5(14) . . ?
C5 C6 Pt1 123.0(11) . . ?
C7 C6 Pt1 119.9(11) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(14) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 119.1(13) . . ?
C7 C8 C11B 120.6(14) . . ?
C7 C8 C11A 120.6(14) . . ?
C9 C8 C11B 120.3(14) . . ?
C9 C8 C11A 120.3(14) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(15) . . ?
C10 C9 H9 120.3 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.2(16) . . ?
C9 C10 H10 119.9 . . ?
C8 C11B C13 121.6(11) . . ?
O1 C11B C8 117(2) . . ?
O1 C11B C13 122(2) . . ?
C14 C13 C11B 120.7(15) . . ?
C14 C13 C11A 120.7(15) . . ?
C18 C13 C11B 119.8(14) . . ?
C18 C13 C14 119.3(14) . . ?
C18 C13 C11A 119.8(14) . . ?
C13 C14 H14 118.1 . . ?
C13 C14 C15 123.9(15) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 114.3(14) . . ?
C14 C15 Pt2 122.7(12) . . ?
C14 C15 Pt2A 119.2(11) . . ?
C16 C15 Pt2 123.0(12) . . ?
C16 C15 Pt2A 124.9(12) . . ?
C15 C16 N19 122.6(15) . . ?
C17 C16 C15 120.4(16) . . ?
C17 C16 N19 116.8(15) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.3(17) . . ?
C18 C17 H17 118.3 . . ?
C13 C18 H18 120.8 . . ?
C17 C18 C13 118.5(15) . . ?
C17 C18 H18 120.8 . . ?
N21 C20 N19 114.5(15) . . ?
N22 C20 N19 120.2(16) . . ?
N22 C20 N21 125.2(15) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
C2 N1 H1 116.0 . . ?
C2 N1 Pt1 128.0(12) . . ?
Pt1 N1 H1 116.0 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C2 N4 C5 125.5(13) . . ?
C2 N4 H4 117.2 . . ?
C5 N4 H4 117.2 . . ?
C16 N19 H19 116.0 . . ?
C20 N19 C16 127.9(14) . . ?
C20 N19 H19 116.0 . . ?
C20 N21 H21A 120.0 . . ?
C20 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C20 N22 H22 114.8 . . ?
C20 N22 H22A 112.6 . . ?
C20 N22 Pt2 130.4(12) . . ?
C20 N22 Pt2A 134.9(12) . . ?
Pt2 N22 H22 114.8 . . ?
Pt2A N22 H22A 112.6 . . ?
C6 Pt1 Cl1 173.1(5) . . ?
C6 Pt1 S1 98.2(5) . . ?
N1 Pt1 C6 88.6(6) . . ?
N1 Pt1 Cl1 85.7(4) . . ?
N1 Pt1 S1 172.2(4) . . ?
S1 Pt1 Cl1 87.69(17) . . ?
C15 Pt2 Cl2A 172.4(5) . . ?
C15 Pt2 S2 99.6(5) . . ?
N22 Pt2 C15 88.5(6) . . ?
N22 Pt2 Cl2A 83.9(4) . . ?
N22 Pt2 S2 171.9(4) . . ?
S2 Pt2 Cl2A 88.0(2) . . ?
C23 S1 C24 102.6(10) . . ?
C23 S1 Pt1 108.4(7) . . ?
C24 S1 Pt1 108.0(7) . . ?
O27 S1 C23 105.3(10) . . ?
O27 S1 C24 106.7(9) . . ?
O27 S1 Pt1 123.8(6) . . ?
C25 S2 Pt2 113.7(9) . . ?
C25 S2 Pt2A 105.1(9) . . ?
C26 S2 C25 102.5(12) . . ?
C26 S2 Pt2 106.3(7) . . ?
C26 S2 Pt2A 114.1(7) . . ?
O28 S2 C25 104.8(10) . . ?
O28 S2 C26 104.7(9) . . ?
O28 S2 Pt2 122.7(6) . . ?
O28 S2 Pt2A 123.4(6) . . ?
H1SA O1S H1SB 104.6 . . ?
H2SA O2S H2SB 104.5 . . ?
H3SA O3S H3SB 104.5 . . ?
H4SA O4S H4SB 104.6 . . ?
H5SA O5S H5SB 104.5 . . ?
C15 Pt2A Cl2B 169.7(8) . . ?
C15 Pt2A S2 96.7(6) . . ?
N22 Pt2A C15 86.8(7) . . ?
N22 Pt2A Cl2B 88.2(6) . . ?
N22 Pt2A S2 157.3(6) . . ?
S2 Pt2A Cl2B 91.4(6) . . ?
C8 C11A C13 121.6(11) . . ?
O2 C11A C8 125(5) . . ?
O2 C11A C13 111(6) . . ?

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
C7 H7 O27 0.95 2.26 2.97(2) 131 . yes
C14 H14 O28 0.95 2.16 2.94(2) 138 . yes
C26 H26C Cl2A 0.98 2.67 3.29(2) 122 . yes
O2S H2SA O5S 0.87 1.74 2.55(3) 155 . yes
O2S H2SB Cl1 0.87 2.41 3.24(2) 159 . yes
O5S H5SB Cl2A 0.87 2.33 3.12(2) 150 . 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
C5 C6 C7 C8 -4(3) . . . . ?
C6 C5 C10 C9 -1(3) . . . . ?
C6 C5 N4 C2 24(3) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C6 C7 C8 C11B -175.9(17) . . . . ?
C6 C7 C8 C11A -175.9(17) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C7 C8 C11B C13 -25(3) . . . . ?
C7 C8 C11B O1 161(4) . . . . ?
C7 C8 C11A C13 -25(3) . . . . ?
C7 C8 C11A O2 135(11) . . . . ?
C8 C9 C10 C5 -3(3) . . . . ?
C8 C11B C13 C14 -29(3) . . . . ?
C8 C11B C13 C18 156.2(17) . . . . ?
C9 C8 C11B C13 157.9(18) . . . . ?
C9 C8 C11B O1 -16(5) . . . . ?
C9 C8 C11A C13 157.9(18) . . . . ?
C9 C8 C11A O2 -41(12) . . . . ?
C10 C5 C6 C7 4(3) . . . . ?
C10 C5 C6 Pt1 174.8(15) . . . . ?
C10 C5 N4 C2 -156.0(18) . . . . ?
C11B C8 C9 C10 179.2(19) . . . . ?
C11B C13 C14 C15 -177.8(17) . . . . ?
C11B C13 C18 C17 178.9(18) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C13 C14 C15 Pt2 179.8(14) . . . . ?
C13 C14 C15 Pt2A -168.0(14) . . . . ?
C14 C13 C18 C17 4(3) . . . . ?
C14 C13 C11A C8 -29(3) . . . . ?
C14 C13 C11A O2 168(10) . . . . ?
C14 C15 C16 C17 6(2) . . . . ?
C14 C15 C16 N19 -179.8(14) . . . . ?
C15 C16 C17 C18 -5(3) . . . . ?
C15 C16 N19 C20 22(3) . . . . ?
C16 C17 C18 C13 0(3) . . . . ?
C17 C16 N19 C20 -163.6(18) . . . . ?
C18 C13 C14 C15 -3(3) . . . . ?
C18 C13 C11A C8 156.2(17) . . . . ?
C18 C13 C11A O2 -7(10) . . . . ?
N1 C2 N4 C5 -9(3) . . . . ?
N3 C2 N1 Pt1 161.3(14) . . . . ?
N3 C2 N4 C5 166.4(17) . . . . ?
N4 C2 N1 Pt1 -24(3) . . . . ?
N4 C5 C6 C7 -176.4(16) . . . . ?
N4 C5 C6 Pt1 -5(3) . . . . ?
N4 C5 C10 C9 179.5(18) . . . . ?
N19 C16 C17 C18 -179.7(17) . . . . ?
N19 C20 N22 Pt2 -18(3) . . . . ?
N19 C20 N22 Pt2A -4(3) . . . . ?
N21 C20 N19 C16 171.0(17) . . . . ?
N21 C20 N22 Pt2 158.6(15) . . . . ?
N21 C20 N22 Pt2A 172.5(15) . . . . ?
N22 C20 N19 C16 -12(3) . . . . ?
O1 C11B C13 C14 144(4) . . . . ?
O1 C11B C13 C18 -31(5) . . . . ?
Pt1 C6 C7 C8 -175.2(13) . . . . ?
Pt2 C15 C16 C17 -176.1(13) . . . . ?
Pt2 C15 C16 N19 -1(2) . . . . ?
Pt2A C15 C16 C17 170.8(13) . . . . ?
Pt2A C15 C16 N19 -15(2) . . . . ?
C11A C8 C9 C10 179.2(19) . . . . ?
C11A C13 C14 C15 -177.8(17) . . . . ?
C11A C13 C18 C17 178.9(18) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id POS622
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.511(19)
2 0.489(19)

_vrf_PLAT971_tcd257              
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Pt1             2.76 eA-3
RESPONSE: The high residual (2.8 e/A3) is ca 0.9 Angstroms 
from the Pt1 centre and is an absorption artefact.
;
####################################################################### 
# 
# 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_tcd177
_database_code_depnum_ccdc_archive 'CCDC 2391911'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H16 Cl N3 O Pt S'
_chemical_formula_sum            'C11 H16 Cl N3 O Pt S'
_chemical_formula_weight         468.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8110(5)
_cell_length_b                   12.8065(5)
_cell_length_c                   18.3660(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2778.00(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.14

_exptl_crystal_description       needle
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    10.436
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            42495
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         30.142
_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             4105
_reflns_number_gt                3622
_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       'APEX2 Ver. 2012.12-10 (Bruker-AXS, 2012)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2012)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2013)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2013)'

_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)+(0.0071P)²+2.5619P] 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         4105
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0119
_refine_ls_wR_factor_ref         0.0235
_refine_ls_wR_factor_gt          0.0226
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.007
_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
C1 C 0.72605(14) 0.53001(13) 0.67250(9) 0.0119(3) Uani 1 1 d . . . . .
C2 C 0.81575(15) 0.60281(13) 0.67006(10) 0.0147(3) Uani 1 1 d . . . . .
H2 H 0.8652 0.6023 0.6293 0.018 Uiso 1 1 calc R U . . .
C3 C 0.83450(17) 0.67552(14) 0.72535(11) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.8960 0.7231 0.7220 0.025 Uiso 1 1 calc R U . . .
C4 C 0.76292(18) 0.67802(15) 0.78539(11) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.7772 0.7251 0.8243 0.028 Uiso 1 1 calc R U . . .
C5 C 0.67068(17) 0.61150(15) 0.78806(10) 0.0195(4) Uani 1 1 d . . . . .
H5 H 0.6202 0.6145 0.8283 0.023 Uiso 1 1 calc R U . . .
C6 C 0.65116(15) 0.53971(13) 0.73185(9) 0.0139(3) Uani 1 1 d . . . . .
C8 C 0.49072(15) 0.45113(13) 0.67804(9) 0.0141(3) Uani 1 1 d . . . . .
C10 C 0.43893(15) 0.40364(14) 0.56512(10) 0.0160(3) Uani 1 1 d . . . . .
H10A H 0.4461 0.3276 0.5567 0.019 Uiso 1 1 calc R U . . .
H10B H 0.4379 0.4401 0.5176 0.019 Uiso 1 1 calc R U . . .
C11 C 0.33265(16) 0.42878(15) 0.60958(10) 0.0188(4) Uani 1 1 d . . . . .
H11A H 0.3021 0.4986 0.5974 0.023 Uiso 1 1 calc R U . . .
H11B H 0.2729 0.3755 0.6024 0.023 Uiso 1 1 calc R U . . .
C13 C 0.90168(16) 0.25006(13) 0.60552(9) 0.0161(3) Uani 1 1 d . . . . .
H13A H 0.9794 0.2290 0.5940 0.024 Uiso 1 1 calc R U . . .
H13B H 0.8485 0.2065 0.5781 0.024 Uiso 1 1 calc R U . . .
H13C H 0.8881 0.2413 0.6578 0.024 Uiso 1 1 calc R U . . .
C14 C 0.91938(15) 0.38381(14) 0.48760(9) 0.0137(3) Uani 1 1 d . . . . .
H14A H 0.9145 0.4552 0.4686 0.021 Uiso 1 1 calc R U . . .
H14B H 0.8673 0.3386 0.4605 0.021 Uiso 1 1 calc R U . . .
H14C H 0.9970 0.3579 0.4820 0.021 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66044(4) 0.29488(4) 0.50106(2) 0.01793(9) Uani 1 1 d . . . . .
N7 N 0.55106(14) 0.47969(13) 0.73688(8) 0.0167(3) Uani 1 1 d . . . . .
N9 N 0.53203(13) 0.44292(11) 0.61196(8) 0.0127(3) Uani 1 1 d . . . . .
N12 N 0.37890(13) 0.42566(13) 0.68389(9) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.97191(10) 0.44312(10) 0.61959(6) 0.0141(2) Uani 1 1 d . . . . .
Pt1 Pt 0.70037(2) 0.42139(2) 0.59488(2) 0.00955(2) Uani 1 1 d . . . . .
S1 S 0.88187(3) 0.38337(3) 0.58134(2) 0.01029(7) Uani 1 1 d . . . . .
H7 H 0.517(2) 0.4801(17) 0.7751(12) 0.023(6) Uiso 1 1 d . . . . .
H12 H 0.344(2) 0.4509(18) 0.7147(12) 0.023(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.409(2) . ?
C1 C2 1.412(2) . ?
C1 Pt1 2.0147(16) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 N7 1.413(2) . ?
C8 N9 1.312(2) . ?
C8 N7 1.345(2) . ?
C8 N12 1.365(2) . ?
C10 N9 1.484(2) . ?
C10 C11 1.532(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.471(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 S1 1.7795(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 S1 1.7776(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl1 Pt1 2.4117(4) . ?
N7 H7 0.81(2) . ?
N9 Pt1 2.0317(15) . ?
N12 H12 0.77(2) . ?
O1 S1 1.4866(12) . ?
Pt1 S1 2.2123(4) . ?

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
C6 C1 C2 115.93(15) . . ?
C6 C1 Pt1 120.91(13) . . ?
C2 C1 Pt1 123.12(12) . . ?
C3 C2 C1 122.46(17) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 119.75(18) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.53(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.48(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.62(17) . . ?
C5 C6 N7 116.51(16) . . ?
C1 C6 N7 121.85(15) . . ?
N9 C8 N7 124.59(17) . . ?
N9 C8 N12 114.42(16) . . ?
N7 C8 N12 120.97(16) . . ?
N9 C10 C11 103.12(14) . . ?
N9 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
N9 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
N12 C11 C10 100.64(14) . . ?
N12 C11 H11A 111.6 . . ?
C10 C11 H11A 111.6 . . ?
N12 C11 H11B 111.6 . . ?
C10 C11 H11B 111.6 . . ?
H11A C11 H11B 109.4 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 N7 C6 122.60(15) . . ?
C8 N7 H7 115.6(17) . . ?
C6 N7 H7 118.1(16) . . ?
C8 N9 C10 106.72(14) . . ?
C8 N9 Pt1 121.17(12) . . ?
C10 N9 Pt1 126.13(11) . . ?
C8 N12 C11 106.26(14) . . ?
C8 N12 H12 118.2(18) . . ?
C11 N12 H12 118.2(17) . . ?
C1 Pt1 N9 86.81(6) . . ?
C1 Pt1 S1 94.92(5) . . ?
N9 Pt1 S1 174.56(4) . . ?
C1 Pt1 Cl1 177.18(5) . . ?
N9 Pt1 Cl1 90.58(4) . . ?
S1 Pt1 Cl1 87.785(15) . . ?
O1 S1 C14 106.13(8) . . ?
O1 S1 C13 106.37(8) . . ?
C14 S1 C13 102.24(8) . . ?
O1 S1 Pt1 121.79(5) . . ?
C14 S1 Pt1 110.47(6) . . ?
C13 S1 Pt1 108.09(6) . . ?

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 C1 C2 C3 4.3(2) . . . . ?
Pt1 C1 C2 C3 -177.99(13) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -3.0(3) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C4 C5 C6 C1 2.3(3) . . . . ?
C4 C5 C6 N7 -176.05(17) . . . . ?
C2 C1 C6 C5 -5.3(2) . . . . ?
Pt1 C1 C6 C5 176.95(13) . . . . ?
C2 C1 C6 N7 172.98(15) . . . . ?
Pt1 C1 C6 N7 -4.8(2) . . . . ?
N9 C10 C11 N12 -27.89(17) . . . . ?
N9 C8 N7 C6 24.0(3) . . . . ?
N12 C8 N7 C6 -157.55(16) . . . . ?
C5 C6 N7 C8 144.91(17) . . . . ?
C1 C6 N7 C8 -33.5(3) . . . . ?
N7 C8 N9 C10 176.70(16) . . . . ?
N12 C8 N9 C10 -1.9(2) . . . . ?
N7 C8 N9 Pt1 22.4(2) . . . . ?
N12 C8 N9 Pt1 -156.21(12) . . . . ?
C11 C10 N9 C8 19.37(18) . . . . ?
C11 C10 N9 Pt1 172.06(11) . . . . ?
N9 C8 N12 C11 -17.5(2) . . . . ?
N7 C8 N12 C11 163.90(16) . . . . ?
C10 C11 N12 C8 27.54(18) . . . . ?

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
C13 H13A Cl1 0.98 2.78 3.6747(18) 153 4_556
C14 H14A O1 0.98 2.47 3.231(2) 134 5_766
C14 H14B Cl1 0.98 2.62 3.2729(18) 125 .
C14 H14C Cl1 0.98 2.77 3.6587(18) 152 4_556
N7 H7 O1 0.81(2) 2.06(2) 2.8359(19) 160(2) 6_557

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.085

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_tcd181
_database_code_depnum_ccdc_archive 'CCDC 2391914'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H17 Cl2 N3 O Pt S'
_chemical_formula_sum            'C11 H17 Cl2 N3 O Pt S'
_chemical_formula_weight         505.32

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'

_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'

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

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

_cell_length_a                   7.1928(4)
_cell_length_b                   13.8777(8)
_cell_length_c                   15.0416(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1501.45(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    9.835
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            50835
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         30.072
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4405
_reflns_number_gt                4177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 Ver. 2012.12-10 (Bruker-AXS, 2012)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2012)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2013)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2013)'

_refine_special_details          
;
Nitrogen donor hydrogen atoms N4-H4, N6-H6 were located and refined 
with a DFIX restraint.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²] 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_abs_structure_details 
;
 Flack x determined using 1747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4405
_refine_ls_number_parameters     178
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0314
_refine_ls_wR_factor_gt          0.0309
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.35145(2) 0.50542(2) 0.09491(2) 0.01056(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52197(16) 0.38220(7) 0.03108(8) 0.0180(2) Uani 1 1 d . . . . .
S1 S 0.52839(16) 0.61793(7) 0.03339(7) 0.0142(2) Uani 1 1 d . . . . .
N1 N 0.1863(5) 0.4032(2) 0.1504(2) 0.0130(7) Uani 1 1 d . . . . .
O1 O 0.4569(4) 0.66134(18) -0.04994(17) 0.0207(6) Uani 1 1 d . . . . .
Cl2 Cl 0.15659(18) 0.62151(6) 0.15349(7) 0.02031(19) Uani 1 1 d . . . . .
C2 C 0.0718(5) 0.3380(2) 0.0951(3) 0.0175(7) Uani 1 1 d . . . . .
H2A H 0.1499 0.2885 0.0660 0.021 Uiso 1 1 calc R U . . .
H2B H 0.0037 0.3745 0.0488 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0631(5) 0.2920(3) 0.1612(3) 0.0162(7) Uani 1 1 d . . . . .
H3A H -0.1862 0.3238 0.1598 0.019 Uiso 1 1 calc R U . . .
H3B H -0.0788 0.2222 0.1497 0.019 Uiso 1 1 calc R U . . .
N4 N 0.0323(5) 0.3092(2) 0.2452(2) 0.0179(7) Uani 1 1 d D . . . .
H4 H -0.0256(10) 0.3093(2) 0.2973(8) 0.065(19) Uiso 1 1 d DR . . . .
C5 C 0.1576(5) 0.3807(2) 0.2341(2) 0.0130(6) Uani 1 1 d . . . . .
N6 N 0.2375(4) 0.4206(2) 0.3070(2) 0.0152(6) Uani 1 1 d D . . . .
H6 H 0.1993(7) 0.4101(3) 0.3632(9) 0.039(15) Uiso 1 1 d DR . . . .
C7 C 0.4026(5) 0.4779(2) 0.3091(2) 0.0131(7) Uani 1 1 d . . . . .
C8 C 0.4002(5) 0.5643(3) 0.3569(2) 0.0163(8) Uani 1 1 d . . . . .
H8A H 0.2915 0.5836 0.3880 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5579(6) 0.6215(3) 0.3584(3) 0.0217(8) Uani 1 1 d . . . . .
H9A H 0.5563 0.6808 0.3898 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7181(6) 0.5930(3) 0.3145(3) 0.0215(9) Uani 1 1 d . . . . .
H10A H 0.8257 0.6326 0.3154 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7195(5) 0.5050(3) 0.2687(2) 0.0197(7) Uani 1 1 d . . . . .
H11A H 0.8293 0.4848 0.2389 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5636(5) 0.4477(3) 0.2664(2) 0.0155(7) Uani 1 1 d . . . . .
H12A H 0.5661 0.3878 0.2358 0.019 Uiso 1 1 calc R U . . .
C13 C 0.5698(7) 0.7141(3) 0.1078(3) 0.0249(9) Uani 1 1 d . . . . .
H13A H 0.6524 0.7612 0.0797 0.037 Uiso 1 1 calc R U . . .
H13B H 0.6283 0.6892 0.1620 0.037 Uiso 1 1 calc R U . . .
H13C H 0.4516 0.7451 0.1230 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7590(6) 0.5791(3) 0.0130(3) 0.0259(10) Uani 1 1 d . . . . .
H14A H 0.8326 0.6332 -0.0098 0.039 Uiso 1 1 calc R U . . .
H14B H 0.7578 0.5270 -0.0310 0.039 Uiso 1 1 calc R U . . .
H14C H 0.8143 0.5556 0.0684 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.029(3) . ?
Pt1 S1 2.2168(10) . ?
Pt1 Cl2 2.3101(10) . ?
Pt1 Cl1 2.3130(10) . ?
S1 O1 1.483(3) . ?
S1 C13 1.767(4) . ?
S1 C14 1.771(4) . ?
N1 C5 1.315(5) . ?
N1 C2 1.480(5) . ?
C2 C3 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.457(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.352(4) . ?
N4 H4 0.887(13) . ?
C5 N6 1.355(4) . ?
N6 C7 1.429(4) . ?
N6 H6 0.900(13) . ?
C7 C12 1.388(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.384(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.401(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 Pt1 S1 179.19(10) . . ?
N1 Pt1 Cl2 88.59(9) . . ?
S1 Pt1 Cl2 90.94(4) . . ?
N1 Pt1 Cl1 87.96(9) . . ?
S1 Pt1 Cl1 92.46(3) . . ?
Cl2 Pt1 Cl1 174.65(4) . . ?
O1 S1 C13 106.69(18) . . ?
O1 S1 C14 107.6(2) . . ?
C13 S1 C14 100.5(2) . . ?
O1 S1 Pt1 116.11(12) . . ?
C13 S1 Pt1 111.36(15) . . ?
C14 S1 Pt1 113.33(15) . . ?
C5 N1 C2 107.8(3) . . ?
C5 N1 Pt1 130.7(3) . . ?
C2 N1 Pt1 121.5(2) . . ?
N1 C2 C3 104.1(3) . . ?
N1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
N1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 109.0 . . ?
N4 C3 C2 101.3(3) . . ?
N4 C3 H3A 111.5 . . ?
C2 C3 H3A 111.5 . . ?
N4 C3 H3B 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
C5 N4 C3 109.1(3) . . ?
C5 N4 H4 114.8 . . ?
C3 N4 H4 123.0 . . ?
N1 C5 N4 113.4(3) . . ?
N1 C5 N6 127.7(3) . . ?
N4 C5 N6 118.9(3) . . ?
C5 N6 C7 126.6(3) . . ?
C5 N6 H6 124.3 . . ?
C7 N6 H6 108.8 . . ?
C12 C7 C8 120.4(3) . . ?
C12 C7 N6 121.0(3) . . ?
C8 C7 N6 118.5(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C5 N1 C2 C3 13.8(4) . . . . ?
Pt1 N1 C2 C3 -166.3(2) . . . . ?
N1 C2 C3 N4 -19.3(4) . . . . ?
C2 C3 N4 C5 19.2(4) . . . . ?
C2 N1 C5 N4 -1.8(4) . . . . ?
Pt1 N1 C5 N4 178.3(3) . . . . ?
C2 N1 C5 N6 178.3(4) . . . . ?
Pt1 N1 C5 N6 -1.6(6) . . . . ?
C3 N4 C5 N1 -11.9(4) . . . . ?
C3 N4 C5 N6 168.0(3) . . . . ?
N1 C5 N6 C7 -17.1(6) . . . . ?
N4 C5 N6 C7 163.0(3) . . . . ?
C5 N6 C7 C12 -49.1(5) . . . . ?
C5 N6 C7 C8 132.4(4) . . . . ?
C12 C7 C8 C9 2.5(5) . . . . ?
N6 C7 C8 C9 -178.9(3) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C8 C7 C12 C11 -2.3(5) . . . . ?
N6 C7 C12 C11 179.2(3) . . . . ?

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
N4 H4 O1 0.89 2.39 3.109(4) 139 2_565
N6 H6 O1 0.90 1.99 2.807(4) 151 2_565
C13 H13A O1 0.98 2.48 3.391(5) 155 3_565
C13 H13C Cl2 0.98 2.77 3.310(5) 116 .

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.097

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_tcd193
_database_code_depnum_ccdc_archive 'CCDC 2391915'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H14 Cl2 N4 Pt, C2 H3 N'
_chemical_formula_sum            'C13 H17 Cl2 N5 Pt'
_chemical_formula_weight         509.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   7.2417(2)
_cell_length_b                   11.2409(3)
_cell_length_c                   19.6167(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.9052(11)
_cell_angle_gamma                90
_cell_volume                     1595.98(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      32.66

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.126
_shelx_estimated_absorpt_T_min   0.290
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            78514
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         32.715
_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             5862
_reflns_number_gt                5093
_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       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'

_refine_special_details          
; 
Amido hydrogen atoms were located and refined using a DFIX restraint. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+2.0255P] 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         5862
_refine_ls_number_parameters     196
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0367
_refine_ls_wR_factor_gt          0.0348
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_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 0.62310(2) 0.36140(2) 0.51694(2) 0.01343(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51415(8) 0.21303(5) 0.44471(3) 0.02431(11) Uani 1 1 d . . . . .
N1 N 0.4111(2) 0.34607(15) 0.57748(9) 0.0152(3) Uani 1 1 d . . . . .
Cl2 Cl 0.87319(7) 0.38481(5) 0.44805(3) 0.02144(10) Uani 1 1 d . . . . .
C2 C 0.2558(3) 0.2625(2) 0.56656(11) 0.0193(4) Uani 1 1 d . . . . .
H2A H 0.3001 0.1792 0.5671 0.023 Uiso 1 1 calc R U . . .
H2B H 0.1900 0.2782 0.5224 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1295(3) 0.2860(2) 0.62636(11) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.0131 0.3250 0.6107 0.026 Uiso 1 1 calc R U . . .
H3B H 0.0999 0.2113 0.6504 0.026 Uiso 1 1 calc R U . . .
N4 N 0.2411(3) 0.36466(17) 0.66967(10) 0.0217(4) Uani 1 1 d D . . . .
H4 H 0.1884(6) 0.4059(5) 0.7029(4) 0.029(7) Uiso 1 1 d DR . . . .
C5 C 0.3894(3) 0.40096(18) 0.63515(10) 0.0152(3) Uani 1 1 d . . . . .
N6 N 0.5056(2) 0.48639(16) 0.66396(9) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.6663(3) 0.52670(18) 0.63540(10) 0.0165(4) Uani 1 1 d . . . . .
N8 N 0.7248(2) 0.48500(16) 0.57911(9) 0.0163(3) Uani 1 1 d D . . . .
H8 H 0.8375(13) 0.5104(3) 0.56949(14) 0.049(10) Uiso 1 1 d DR . . . .
C9 C 0.7709(3) 0.6218(2) 0.67407(11) 0.0221(4) Uani 1 1 d . . . . .
H9A H 0.8030 0.5933 0.7202 0.033 Uiso 1 1 calc R U . . .
H9B H 0.6939 0.6932 0.6769 0.033 Uiso 1 1 calc R U . . .
H9C H 0.8841 0.6410 0.6504 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4460(3) 0.54017(18) 0.72686(10) 0.0155(4) Uani 1 1 d . . . . .
C11 C 0.4954(3) 0.48814(19) 0.78875(11) 0.0187(4) Uani 1 1 d . . . . .
H11A H 0.5678 0.4177 0.7902 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4380(3) 0.5400(2) 0.84871(11) 0.0201(4) Uani 1 1 d . . . . .
H12A H 0.4716 0.5054 0.8915 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3311(3) 0.64299(19) 0.84582(11) 0.0193(4) Uani 1 1 d . . . . .
H13A H 0.2917 0.6785 0.8868 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2819(3) 0.69383(19) 0.78364(11) 0.0195(4) Uani 1 1 d . . . . .
H14A H 0.2088 0.7640 0.7821 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3390(3) 0.64273(19) 0.72331(10) 0.0174(4) Uani 1 1 d . . . . .
H15A H 0.3055 0.6773 0.6805 0.021 Uiso 1 1 calc R U . . .
N16 N 0.0072(3) 0.5823(2) 0.21365(11) 0.0319(5) Uani 1 1 d . . . . .
C17 C 0.0048(3) 0.5798(2) 0.15597(12) 0.0248(4) Uani 1 1 d . . . . .
C18 C -0.0003(4) 0.5751(3) 0.08190(13) 0.0360(6) Uani 1 1 d . . . . .
H18A H -0.1183 0.6071 0.0642 0.054 Uiso 1 1 calc R U . . .
H18B H 0.0124 0.4923 0.0670 0.054 Uiso 1 1 calc R U . . .
H18C H 0.1014 0.6225 0.0645 0.054 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 N8 1.9749(17) . ?
Pt1 N1 1.9794(17) . ?
Pt1 Cl1 2.3104(5) . ?
Pt1 Cl2 2.3105(5) . ?
N1 C5 1.303(3) . ?
N1 C2 1.476(3) . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.453(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.352(3) . ?
N4 H4 0.895(10) . ?
C5 N6 1.385(3) . ?
N6 C7 1.385(3) . ?
N6 C10 1.452(2) . ?
C7 N8 1.284(3) . ?
C7 C9 1.501(3) . ?
N8 H8 0.891(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.384(3) . ?
C10 C15 1.389(3) . ?
C11 C12 1.389(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
N16 C17 1.131(3) . ?
C17 C18 1.453(3) . ?
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
N8 Pt1 N1 88.36(7) . . ?
N8 Pt1 Cl1 177.91(5) . . ?
N1 Pt1 Cl1 92.82(5) . . ?
N8 Pt1 Cl2 89.87(5) . . ?
N1 Pt1 Cl2 178.18(5) . . ?
Cl1 Pt1 Cl2 88.959(18) . . ?
C5 N1 C2 108.32(16) . . ?
C5 N1 Pt1 126.73(14) . . ?
C2 N1 Pt1 124.82(13) . . ?
N1 C2 C3 104.51(16) . . ?
N1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
N1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N4 C3 C2 102.57(16) . . ?
N4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 N4 C3 109.06(17) . . ?
C5 N4 H4 125.0 . . ?
C3 N4 H4 119.9 . . ?
N1 C5 N4 114.38(18) . . ?
N1 C5 N6 126.43(18) . . ?
N4 C5 N6 119.14(18) . . ?
C5 N6 C7 124.70(17) . . ?
C5 N6 C10 116.21(16) . . ?
C7 N6 C10 119.02(16) . . ?
N8 C7 N6 122.26(18) . . ?
N8 C7 C9 121.29(18) . . ?
N6 C7 C9 116.44(18) . . ?
C7 N8 Pt1 131.39(15) . . ?
C7 N8 H8 113.3 . . ?
Pt1 N8 H8 114.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.47(18) . . ?
C11 C10 N6 119.60(18) . . ?
C15 C10 N6 118.94(18) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 120.39(19) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 118.76(19) . . ?
C10 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
N16 C17 C18 179.1(3) . . ?
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 . . ?

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
C5 N1 C2 C3 4.4(2) . . . . ?
Pt1 N1 C2 C3 -179.54(14) . . . . ?
N1 C2 C3 N4 -9.0(2) . . . . ?
C2 C3 N4 C5 10.8(2) . . . . ?
C2 N1 C5 N4 2.6(2) . . . . ?
Pt1 N1 C5 N4 -173.33(14) . . . . ?
C2 N1 C5 N6 179.89(19) . . . . ?
Pt1 N1 C5 N6 3.9(3) . . . . ?
C3 N4 C5 N1 -9.1(3) . . . . ?
C3 N4 C5 N6 173.46(18) . . . . ?
N1 C5 N6 C7 -0.4(3) . . . . ?
N4 C5 N6 C7 176.72(19) . . . . ?
N1 C5 N6 C10 176.33(19) . . . . ?
N4 C5 N6 C10 -6.5(3) . . . . ?
C5 N6 C7 N8 -1.7(3) . . . . ?
C10 N6 C7 N8 -178.40(19) . . . . ?
C5 N6 C7 C9 178.73(19) . . . . ?
C10 N6 C7 C9 2.1(3) . . . . ?
N6 C7 N8 Pt1 0.1(3) . . . . ?
C9 C7 N8 Pt1 179.63(15) . . . . ?
C5 N6 C10 C11 88.7(2) . . . . ?
C7 N6 C10 C11 -94.3(2) . . . . ?
C5 N6 C10 C15 -90.8(2) . . . . ?
C7 N6 C10 C15 86.1(2) . . . . ?
C15 C10 C11 C12 -0.5(3) . . . . ?
N6 C10 C11 C12 179.97(18) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C11 C10 C15 C14 0.4(3) . . . . ?
N6 C10 C15 C14 179.89(18) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?

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
N4 H4 N16 0.90 2.20 3.017(3) 151 3_566
N8 H8 Cl2 0.89 2.44 3.3174(18) 169 3_766


_refine_diff_density_max         1.494
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.116

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_tcd309
_database_code_depnum_ccdc_archive 'CCDC 2391917'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H26 Cl2 N6 O3 Pt2 S2, 2(H2 O)'
_chemical_formula_sum            'C19 H30 Cl2 N6 O5 Pt2 S2'
_chemical_formula_weight         947.69

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'

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

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

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

_cell_length_a                   11.0607(7)
_cell_length_b                   11.0707(7)
_cell_length_c                   12.6727(8)
_cell_angle_alpha                114.8432(18)
_cell_angle_beta                 93.5680(19)
_cell_angle_gamma                94.7534(19)
_cell_volume                     1395.22(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.89

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    10.398
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.532.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            49640
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         27.124
_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             6173
_reflns_number_gt                5107
_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       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'

_refine_special_details          
;Water molecule hydrogen atoms  wer refined with restrained O-H distances
(DFIX) of 0.89Å while all other H atoms were placed in ideal positions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+6.3159P] 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         6173
_refine_ls_number_parameters     331
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.16412(2) 0.29039(2) 0.41208(2) 0.01544(5) Uani 1 1 d . . . . .
Pt2 Pt 0.27240(2) 0.25330(2) -0.06543(2) 0.01458(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06694(12) 0.07092(12) 0.37631(11) 0.0260(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28421(11) 0.01567(11) -0.16305(10) 0.0236(3) Uani 1 1 d . . . . .
S1 S 0.01329(11) 0.30218(12) 0.29415(11) 0.0199(2) Uani 1 1 d . . . . .
S2 S 0.44111(11) 0.26810(12) 0.04542(10) 0.0177(2) Uani 1 1 d . . . . .
O12 O 0.3161(3) 0.8521(3) 0.3673(3) 0.0239(8) Uani 1 1 d . . . . .
O25 O 0.0013(3) 0.4216(4) 0.2717(4) 0.0324(9) Uani 1 1 d . . . . .
O28 O 0.4995(3) 0.3962(3) 0.1419(3) 0.0232(8) Uani 1 1 d . . . . .
N1 N 0.2809(4) 0.2632(4) 0.5244(3) 0.0209(9) Uani 1 1 d . . . . .
H1A H 0.2881 0.1793 0.5102 0.025 Uiso 1 1 calc R U . . .
N3 N 0.3963(4) 0.3247(4) 0.7019(4) 0.0214(9) Uani 1 1 d . . . . .
H3A H 0.3828 0.2426 0.6963 0.026 Uiso 1 1 calc R U . . .
H3B H 0.4412 0.3873 0.7633 0.026 Uiso 1 1 calc R U . . .
N4 N 0.3743(4) 0.4817(4) 0.6310(3) 0.0186(8) Uani 1 1 d . . . . .
H4A H 0.4108 0.5394 0.6996 0.022 Uiso 1 1 calc R U . . .
N19 N 0.1174(4) 0.4425(4) -0.1549(3) 0.0185(8) Uani 1 1 d . . . . .
H19A H 0.0994 0.4951 -0.1884 0.022 Uiso 1 1 calc R U . . .
N21 N 0.0295(4) 0.2706(4) -0.3270(3) 0.0227(9) Uani 1 1 d . . . . .
H21A H 0.0111 0.1849 -0.3740 0.027 Uiso 1 1 calc R U . . .
H21B H 0.0051 0.3316 -0.3482 0.027 Uiso 1 1 calc R U . . .
N22 N 0.1334(4) 0.2226(4) -0.1871(3) 0.0202(9) Uani 1 1 d . . . . .
H22A H 0.0937 0.1412 -0.2205 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3480(4) 0.3545(5) 0.6163(4) 0.0164(9) Uani 1 1 d . . . . .
C5 C 0.3493(4) 0.5315(5) 0.5479(4) 0.0165(9) Uani 1 1 d . . . . .
C6 C 0.2631(4) 0.4673(5) 0.4491(4) 0.0157(9) Uani 1 1 d . . . . .
C7 C 0.2522(4) 0.5334(5) 0.3764(4) 0.0163(9) Uani 1 1 d . . . . .
H7A H 0.1982 0.4908 0.3064 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3158(4) 0.6582(4) 0.4006(4) 0.0158(9) Uani 1 1 d . . . . .
C9 C 0.3982(4) 0.7214(5) 0.5020(4) 0.0182(10) Uani 1 1 d . . . . .
H9A H 0.4411 0.8073 0.5216 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4158(4) 0.6564(5) 0.5730(4) 0.0184(10) Uani 1 1 d . . . . .
H10A H 0.4740 0.6968 0.6401 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2950(4) 0.7288(5) 0.3254(4) 0.0182(10) Uani 1 1 d . . . . .
C13 C 0.2492(4) 0.6511(5) 0.1992(4) 0.0168(9) Uani 1 1 d . . . . .
C14 C 0.2767(4) 0.5217(5) 0.1357(4) 0.0159(9) Uani 1 1 d . . . . .
H14A H 0.3245 0.4830 0.1755 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2386(4) 0.4450(5) 0.0173(4) 0.0171(9) Uani 1 1 d . . . . .
C16 C 0.1662(4) 0.5055(5) -0.0374(4) 0.0155(9) Uani 1 1 d . . . . .
C17 C 0.1372(4) 0.6369(5) 0.0261(4) 0.0191(10) Uani 1 1 d . . . . .
H17A H 0.0876 0.6754 -0.0125 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1788(4) 0.7108(5) 0.1424(4) 0.0174(10) Uani 1 1 d . . . . .
H18A H 0.1604 0.8000 0.1833 0.021 Uiso 1 1 calc R U . . .
C20 C 0.0953(4) 0.3087(5) -0.2222(4) 0.0177(10) Uani 1 1 d . . . . .
C23 C -0.1250(5) 0.2745(5) 0.3485(5) 0.0267(12) Uani 1 1 d . . . . .
H23A H -0.1275 0.1905 0.3572 0.040 Uiso 1 1 calc R U . . .
H23B H -0.1942 0.2687 0.2937 0.040 Uiso 1 1 calc R U . . .
H23C H -0.1300 0.3490 0.4247 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0029(5) 0.1624(5) 0.1540(4) 0.0274(12) Uani 1 1 d . . . . .
H24A H 0.0057 0.0797 0.1643 0.041 Uiso 1 1 calc R U . . .
H24B H 0.0715 0.1740 0.1124 0.041 Uiso 1 1 calc R U . . .
H24C H -0.0741 0.1571 0.1087 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5560(5) 0.2079(5) -0.0480(5) 0.0268(12) Uani 1 1 d . . . . .
H26A H 0.5246 0.1211 -0.1123 0.040 Uiso 1 1 calc R U . . .
H26B H 0.6269 0.1972 -0.0036 0.040 Uiso 1 1 calc R U . . .
H26C H 0.5804 0.2721 -0.0797 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4239(5) 0.1532(5) 0.1087(5) 0.0285(12) Uani 1 1 d . . . . .
H27A H 0.3854 0.0661 0.0492 0.043 Uiso 1 1 calc R U . . .
H27B H 0.3724 0.1868 0.1728 0.043 Uiso 1 1 calc R U . . .
H27C H 0.5042 0.1430 0.1390 0.043 Uiso 1 1 calc R U . . .
O1S O 0.3712(5) 1.0406(5) 0.2785(4) 0.0631(15) Uani 1 1 d D . . . .
H1B H 0.3538(6) 0.9801(7) 0.3068(5) 0.095 Uiso 1 1 d DR U . . .
H1C H 0.3205(7) 1.1019(7) 0.3114(5) 0.095 Uiso 1 1 d DR U . . .
O2S O 0.2996(5) 1.0401(4) 0.5964(3) 0.0453(12) Uani 1 1 d D . . . .
H2A H 0.3050(5) 0.9794(6) 0.5222(7) 0.068 Uiso 1 1 d DR U . . .
H2B H 0.2956(5) 1.0337(4) 0.6622(6) 0.068 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.995(4) . ?
Pt1 C6 2.016(5) . ?
Pt1 S1 2.2189(12) . ?
Pt1 Cl1 2.4177(12) . ?
Pt2 N22 2.008(4) . ?
Pt2 C15 2.013(5) . ?
Pt2 S2 2.2162(12) . ?
Pt2 Cl2 2.4105(12) . ?
S1 O25 1.478(4) . ?
S1 C23 1.772(5) . ?
S1 C24 1.788(5) . ?
S2 O28 1.488(3) . ?
S2 C26 1.768(5) . ?
S2 C27 1.770(5) . ?
O12 C11 1.234(6) . ?
N1 C2 1.307(6) . ?
N1 H1A 0.8800 . ?
N3 C2 1.353(6) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C2 1.344(6) . ?
N4 C5 1.403(6) . ?
N4 H4A 0.8800 . ?
N19 C20 1.355(6) . ?
N19 C16 1.400(6) . ?
N19 H19A 0.8800 . ?
N21 C20 1.353(6) . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
N22 C20 1.297(6) . ?
N22 H22A 0.8800 . ?
C5 C6 1.405(6) . ?
C5 C10 1.410(6) . ?
C6 C7 1.401(6) . ?
C7 C8 1.397(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.401(6) . ?
C8 C11 1.484(6) . ?
C9 C10 1.382(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13 1.491(6) . ?
C13 C14 1.388(6) . ?
C13 C18 1.406(7) . ?
C14 C15 1.394(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.408(6) . ?
C16 C17 1.412(7) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1S H1B 0.896(7) . ?
O1S H1C 0.896(7) . ?
O2S H2A 0.907(7) . ?
O2S H2B 0.869(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C6 89.12(18) . . ?
N1 Pt1 S1 171.31(12) . . ?
C6 Pt1 S1 98.44(14) . . ?
N1 Pt1 Cl1 84.54(12) . . ?
C6 Pt1 Cl1 173.21(14) . . ?
S1 Pt1 Cl1 88.06(4) . . ?
N22 Pt2 C15 88.79(17) . . ?
N22 Pt2 S2 171.00(12) . . ?
C15 Pt2 S2 97.91(13) . . ?
N22 Pt2 Cl2 86.65(12) . . ?
C15 Pt2 Cl2 172.25(13) . . ?
S2 Pt2 Cl2 87.32(4) . . ?
O25 S1 C23 104.9(2) . . ?
O25 S1 C24 106.4(3) . . ?
C23 S1 C24 103.1(2) . . ?
O25 S1 Pt1 123.42(15) . . ?
C23 S1 Pt1 107.10(19) . . ?
C24 S1 Pt1 110.07(19) . . ?
O28 S2 C26 105.1(2) . . ?
O28 S2 C27 105.4(2) . . ?
C26 S2 C27 103.0(3) . . ?
O28 S2 Pt2 123.22(15) . . ?
C26 S2 Pt2 107.65(18) . . ?
C27 S2 Pt2 110.59(19) . . ?
C2 N1 Pt1 128.0(3) . . ?
C2 N1 H1A 116.0 . . ?
Pt1 N1 H1A 116.0 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C2 N4 C5 126.5(4) . . ?
C2 N4 H4A 116.8 . . ?
C5 N4 H4A 116.8 . . ?
C20 N19 C16 126.4(4) . . ?
C20 N19 H19A 116.8 . . ?
C16 N19 H19A 116.8 . . ?
C20 N21 H21A 120.0 . . ?
C20 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C20 N22 Pt2 127.6(3) . . ?
C20 N22 H22A 116.2 . . ?
Pt2 N22 H22A 116.2 . . ?
N1 C2 N4 122.6(4) . . ?
N1 C2 N3 121.2(4) . . ?
N4 C2 N3 116.2(4) . . ?
N4 C5 C6 124.3(4) . . ?
N4 C5 C10 114.3(4) . . ?
C6 C5 C10 121.4(4) . . ?
C7 C6 C5 115.4(4) . . ?
C7 C6 Pt1 122.1(3) . . ?
C5 C6 Pt1 122.4(3) . . ?
C8 C7 C6 124.1(4) . . ?
C8 C7 H7A 118.0 . . ?
C6 C7 H7A 118.0 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C11 122.2(4) . . ?
C9 C8 C11 118.8(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C5 121.4(4) . . ?
C9 C10 H10A 119.3 . . ?
C5 C10 H10A 119.3 . . ?
O12 C11 C8 119.8(4) . . ?
O12 C11 C13 120.0(4) . . ?
C8 C11 C13 120.2(4) . . ?
C14 C13 C18 119.1(4) . . ?
C14 C13 C11 121.4(4) . . ?
C18 C13 C11 119.5(4) . . ?
C13 C14 C15 124.1(4) . . ?
C13 C14 H14A 117.9 . . ?
C15 C14 H14A 117.9 . . ?
C14 C15 C16 115.9(4) . . ?
C14 C15 Pt2 121.5(3) . . ?
C16 C15 Pt2 122.3(3) . . ?
N19 C16 C15 123.9(4) . . ?
N19 C16 C17 115.5(4) . . ?
C15 C16 C17 120.6(4) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 H18A 120.8 . . ?
C13 C18 H18A 120.8 . . ?
N22 C20 N21 122.3(4) . . ?
N22 C20 N19 121.8(4) . . ?
N21 C20 N19 115.9(4) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H1B O1S H1C 103.3 . . ?
H2A O2S H2B 133.2 . . ?

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
Pt1 N1 C2 N4 -19.6(7) . . . . ?
Pt1 N1 C2 N3 161.2(4) . . . . ?
C5 N4 C2 N1 -8.6(8) . . . . ?
C5 N4 C2 N3 170.6(4) . . . . ?
C2 N4 C5 C6 19.2(8) . . . . ?
C2 N4 C5 C10 -162.8(5) . . . . ?
N4 C5 C6 C7 -179.7(4) . . . . ?
C10 C5 C6 C7 2.4(7) . . . . ?
N4 C5 C6 Pt1 -1.0(7) . . . . ?
C10 C5 C6 Pt1 -178.8(4) . . . . ?
C5 C6 C7 C8 -3.5(7) . . . . ?
Pt1 C6 C7 C8 177.7(4) . . . . ?
C6 C7 C8 C9 1.6(7) . . . . ?
C6 C7 C8 C11 -175.7(4) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C11 C8 C9 C10 178.9(4) . . . . ?
C8 C9 C10 C5 -2.6(7) . . . . ?
N4 C5 C10 C9 -177.5(4) . . . . ?
C6 C5 C10 C9 0.6(7) . . . . ?
C7 C8 C11 O12 153.9(5) . . . . ?
C9 C8 C11 O12 -23.3(7) . . . . ?
C7 C8 C11 C13 -26.3(7) . . . . ?
C9 C8 C11 C13 156.5(4) . . . . ?
O12 C11 C13 C14 149.5(5) . . . . ?
C8 C11 C13 C14 -30.3(7) . . . . ?
O12 C11 C13 C18 -29.2(7) . . . . ?
C8 C11 C13 C18 151.0(4) . . . . ?
C18 C13 C14 C15 -0.1(7) . . . . ?
C11 C13 C14 C15 -178.8(4) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C13 C14 C15 Pt2 -175.6(4) . . . . ?
C20 N19 C16 C15 23.5(7) . . . . ?
C20 N19 C16 C17 -155.9(5) . . . . ?
C14 C15 C16 N19 -178.5(4) . . . . ?
Pt2 C15 C16 N19 -4.1(6) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
Pt2 C15 C16 C17 175.3(3) . . . . ?
N19 C16 C17 C18 180.0(4) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C13 -1.8(7) . . . . ?
C14 C13 C18 C17 1.6(7) . . . . ?
C11 C13 C18 C17 -179.7(4) . . . . ?
Pt2 N22 C20 N21 158.3(4) . . . . ?
Pt2 N22 C20 N19 -22.9(7) . . . . ?
C16 N19 C20 N22 -9.5(8) . . . . ?
C16 N19 C20 N21 169.4(4) . . . . ?

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
N1 H1A O2S 0.88 2.24 2.989(6) 143 1_545
N3 H3A O2S 0.88 2.15 2.929(6) 148 1_545
N3 H3B O28 0.88 2.20 2.964(5) 145 2_666
N4 H4A O28 0.88 1.99 2.824(5) 158 2_666
N19 H19A O25 0.88 2.01 2.852(5) 159 2_565
N21 H21B O25 0.88 2.50 3.230(6) 141 2_565
N22 H22A Cl1 0.88 2.75 3.580(4) 158 2
C23 H23A Cl1 0.98 2.67 3.329(6) 125 .
C24 H24A Cl1 0.98 2.77 3.425(5) 125 .
C26 H26A Cl2 0.98 2.74 3.389(5) 125 .
C26 H26A O1S 0.98 2.54 3.265(7) 131 2_665
C27 H27A Cl2 0.98 2.66 3.332(5) 126 .
O1S H1B O12 0.90 1.90 2.800(6) 180 .
O1S H1C N1 0.90 2.63 3.335(6) 137 1_565
O2S H2A O12 0.91 1.89 2.801(5) 180 .
O2S H2B Cl2 0.87 2.32 3.184(4) 180 1_566

_refine_diff_density_max         1.679
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.156



