# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1017_12_0m
_database_code_depnum_ccdc_archive 'CCDC 2281484'
loop_
_audit_author_name
_audit_author_address
'QIPIN QIN'
;YULIN NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H12 Cl2 O2 Pt S2'
_chemical_formula_sum            'C4 H12 Cl2 O2 Pt S2'
_chemical_formula_weight         422.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.6224(5)
_cell_length_b                   13.5614(6)
_cell_length_c                   9.3946(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.6469(19)
_cell_angle_gamma                90
_cell_volume                     1057.82(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.155
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    14.119
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0063
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.2283.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1772
_reflns_number_total             1858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.003
_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)+(0.0381P)²+2.8543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.97346(2) 0.51600(2) 0.21426(2) 0.02481(12) Uani 1 1 d . . . . .
S2 S 0.93200(15) 0.66920(9) 0.28246(13) 0.0275(3) Uani 1 1 d . . . . .
Cl1 Cl 0.99782(15) 0.35476(9) 0.13989(14) 0.0340(3) Uani 1 1 d . . . . .
S1 S 1.24096(16) 0.53292(9) 0.30803(14) 0.0273(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69707(17) 0.49415(10) 0.13820(17) 0.0349(3) Uani 1 1 d . . . . .
O2 O 1.0727(5) 0.7339(3) 0.3292(4) 0.0362(8) Uani 1 1 d . . . . .
O1 O 1.2874(4) 0.5532(3) 0.4676(4) 0.0340(8) Uani 1 1 d . . . . .
C2 C 1.3518(6) 0.4282(4) 0.2764(6) 0.0342(12) Uani 1 1 d . . . . .
H2A H 1.3192 0.3702 0.3233 0.051 Uiso 1 1 calc GR . . . .
H2B H 1.4672 0.4401 0.3185 0.051 Uiso 1 1 calc GR . . . .
H2C H 1.3300 0.4168 0.1698 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.8396(7) 0.6619(4) 0.4296(6) 0.0378(13) Uani 1 1 d . . . . .
H3A H 0.7519 0.6137 0.4050 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.7964 0.7267 0.4449 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.9196 0.6414 0.5202 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.7846(7) 0.7312(4) 0.1424(6) 0.0381(12) Uani 1 1 d . . . . .
H4A H 0.8194 0.7332 0.0514 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.7713 0.7987 0.1746 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.6818 0.6961 0.1238 0.057 Uiso 1 1 calc GR . . . .
C1 C 1.3217(7) 0.6247(4) 0.2144(6) 0.0348(12) Uani 1 1 d . . . . .
H1A H 1.2941 0.6093 0.1087 0.052 Uiso 1 1 calc GR . . . .
H1B H 1.4391 0.6265 0.2540 0.052 Uiso 1 1 calc GR . . . .
H1C H 1.2766 0.6891 0.2289 0.052 Uiso 1 1 calc GR . . . .


_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 S2 2.2312(12) . ?
Pt1 Cl1 2.3221(13) . ?
Pt1 S1 2.2478(13) . ?
Pt1 Cl2 2.3150(15) . ?
S2 O2 1.466(4) . ?
S2 C3 1.775(5) . ?
S2 C4 1.775(5) . ?
S1 O1 1.470(4) . ?
S1 C2 1.781(5) . ?
S1 C1 1.771(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
S2 Pt1 Cl1 176.09(5) . . ?
S2 Pt1 S1 91.11(5) . . ?
S2 Pt1 Cl2 88.65(5) . . ?
S1 Pt1 Cl1 92.73(5) . . ?
S1 Pt1 Cl2 174.95(5) . . ?
Cl2 Pt1 Cl1 87.46(5) . . ?
O2 S2 Pt1 117.39(16) . . ?
O2 S2 C3 108.0(3) . . ?
O2 S2 C4 107.9(3) . . ?
C3 S2 Pt1 108.2(2) . . ?
C3 S2 C4 102.8(3) . . ?
C4 S2 Pt1 111.5(2) . . ?
O1 S1 Pt1 112.81(16) . . ?
O1 S1 C2 108.0(2) . . ?
O1 S1 C1 109.8(2) . . ?
C2 S1 Pt1 113.16(18) . . ?
C1 S1 Pt1 112.12(19) . . ?
C1 S1 C2 100.2(3) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_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_pt
_database_code_depnum_ccdc_archive 'CCDC 2281487'
loop_
_audit_author_name
_audit_author_address
'QIPIN QIN'
;YULIN NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C2 H6 Cl3 O Pt S, C21 H13 Br2 Cl N3 Pt'
_chemical_formula_sum            'C23 H19 Br2 Cl4 N3 O Pt2 S'
_chemical_formula_weight         1077.27
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5483(7)
_cell_length_b                   12.8386(10)
_cell_length_c                   14.7671(13)
_cell_angle_alpha                79.304(3)
_cell_angle_beta                 75.497(3)
_cell_angle_gamma                83.119(3)
_cell_volume                     1357.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.217
_shelx_estimated_absorpt_T_min   0.078
_exptl_absorpt_coefficient_mu    13.734
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.2935.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4147
_reflns_number_total             4768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.910
_refine_diff_density_min         -5.171
_refine_diff_density_rms         0.440
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+43.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C16(H16), C15(H15), C14(H14), C13(H13), C21(H21), C1(H1),
 C5(H5), C3(H3), C18(H18), C19(H19), C20(H20)
2.b Fitted hexagon refined as free rotating group:
 N1(C9,C8,C7,C11,C10), N2(C16,C15,C14,C13,C12), C1(C6,C5,C4,C3,C2)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.92314(11) -0.50248(6) -0.28023(6) 0.0406(3) Uani 1 1 d . . . . .
Pt1 Pt 0.69177(11) 0.00923(6) 0.05909(6) 0.0407(3) Uani 1 1 d . . . . .
Br1 Br 1.2268(4) 0.2182(2) -0.60642(18) 0.0655(7) Uani 1 1 d . . . . .
Br2 Br 1.3559(4) -0.2220(2) -0.52579(19) 0.0699(8) Uani 1 1 d . . . . .
S1 S 1.1894(7) -0.5772(4) -0.3471(4) 0.0445(12) Uani 1 1 d . . . . .
Cl3 Cl 0.6358(7) -0.4333(4) -0.2059(4) 0.0469(12) Uani 1 1 d . . . . .
Cl4 Cl 0.7912(7) -0.6370(4) -0.3193(4) 0.0488(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0556(8) -0.3733(5) -0.2370(4) 0.0544(14) Uani 1 1 d . . . . .
Cl1 Cl 0.5335(8) 0.0127(5) 0.2130(4) 0.0533(13) Uani 1 1 d . . . . .
O1 O 1.236(2) -0.6842(12) -0.3026(14) 0.059(4) Uani 1 1 d . . . . .
N3 N 0.765(2) 0.1615(15) 0.0260(14) 0.045(4) Uani 1 1 d . . . . .
N1 N 0.8197(15) 0.0090(9) -0.0666(6) 0.041(4) Uani 1 1 d . . . . .
C9 C 0.8310(17) -0.0828(8) -0.1056(7) 0.042(5) Uani 1 1 d G . . . .
C8 C 0.9266(18) -0.0856(8) -0.1989(8) 0.041(5) Uani 1 1 d G . . . .
H8 H 0.9343 -0.1483 -0.2255 0.049 Uiso 1 1 calc R . . . .
C7 C 1.0108(17) 0.0035(10) -0.2531(6) 0.043(5) Uani 1 1 d G . . . .
C11 C 0.9995(17) 0.0953(8) -0.2141(8) 0.039(4) Uani 1 1 d G . . . .
H11 H 1.0570 0.1562 -0.2512 0.047 Uiso 1 1 calc R . . . .
C10 C 0.9039(17) 0.0981(7) -0.1209(8) 0.036(4) Uani 1 1 d G . . . .
N2 N 0.6624(17) -0.1407(8) 0.0502(8) 0.044(4) Uani 1 1 d . . . . .
C16 C 0.5713(19) -0.2153(10) 0.1221(7) 0.050(5) Uani 1 1 d G . . . .
H16 H 0.5203 -0.1977 0.1835 0.060 Uiso 1 1 calc R . . . .
C15 C 0.555(2) -0.3158(9) 0.1041(9) 0.052(6) Uani 1 1 d G . . . .
H15 H 0.4926 -0.3668 0.1532 0.062 Uiso 1 1 calc R . . . .
C14 C 0.629(2) -0.3416(8) 0.0142(10) 0.048(5) Uani 1 1 d G . . . .
H14 H 0.6182 -0.4103 0.0019 0.058 Uiso 1 1 calc R . . . .
C13 C 0.721(2) -0.2670(10) -0.0577(7) 0.056(6) Uani 1 1 d G . . . .
H13 H 0.7715 -0.2846 -0.1191 0.068 Uiso 1 1 calc R . . . .
C12 C 0.7370(18) -0.1665(9) -0.0396(7) 0.041(4) Uani 1 1 d G . . . .
C21 C 0.729(3) 0.2360(16) 0.0801(14) 0.042(5) Uani 1 1 d . . . . .
H21 H 0.6601 0.2188 0.1434 0.051 Uiso 1 1 calc R . . . .
C17 C 0.872(3) 0.1851(17) -0.0632(16) 0.043(5) Uani 1 1 d . . . . .
C1 C 1.127(2) 0.0960(9) -0.4195(10) 0.048(5) Uani 1 1 d . . . . .
H1 H 1.0789 0.1616 -0.3989 0.057 Uiso 1 1 calc R . . . .
C6 C 1.1141(19) 0.0020(11) -0.3549(7) 0.044(5) Uani 1 1 d G . . . .
C5 C 1.185(2) -0.0941(9) -0.3851(9) 0.050(5) Uani 1 1 d G . . . .
H5 H 1.1759 -0.1583 -0.3409 0.060 Uiso 1 1 calc R . . . .
C4 C 1.269(2) -0.0961(9) -0.4800(10) 0.054(6) Uani 1 1 d G . . . .
C3 C 1.283(2) -0.0020(12) -0.5447(7) 0.056(6) Uani 1 1 d G . . . .
H3 H 1.3401 -0.0034 -0.6095 0.068 Uiso 1 1 calc R . . . .
C2 C 1.212(2) 0.0940(9) -0.5144(9) 0.051(5) Uani 1 1 d G . . . .
C22 C 1.374(4) -0.503(2) -0.357(2) 0.065(7) Uani 1 1 d . . . . .
H22A H 1.3696 -0.4402 -0.4058 0.097 Uiso 1 1 calc GR . . . .
H22B H 1.4888 -0.5467 -0.3755 0.097 Uiso 1 1 calc GR . . . .
H22C H 1.3668 -0.4813 -0.2963 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.935(3) 0.2812(18) -0.0975(16) 0.046(5) Uani 1 1 d . . . . .
H18 H 1.0101 0.2941 -0.1600 0.055 Uiso 1 1 calc R . . . .
C19 C 0.894(3) 0.3609(17) -0.0437(18) 0.049(5) Uani 1 1 d . . . . .
H19 H 0.9354 0.4298 -0.0682 0.059 Uiso 1 1 calc R . . . .
C20 C 0.786(3) 0.336(2) 0.0506(15) 0.053(6) Uani 1 1 d . . . . .
H20 H 0.7537 0.3878 0.0915 0.064 Uiso 1 1 calc R . . . .
C23 C 1.198(4) -0.582(2) -0.4671(16) 0.057(6) Uani 1 1 d . . . . .
H23A H 1.1036 -0.6271 -0.4702 0.085 Uiso 1 1 calc GR . . . .
H23B H 1.3191 -0.6125 -0.4972 0.085 Uiso 1 1 calc GR . . . .
H23C H 1.1752 -0.5104 -0.5005 0.085 Uiso 1 1 calc GR . . . .


_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
Pt2 S1 2.198(5) . ?
Pt2 Cl3 2.325(5) . ?
Pt2 Cl4 2.319(5) . ?
Pt2 Cl2 2.296(5) . ?
Pt1 Cl1 2.294(6) . ?
Pt1 N3 2.034(19) . ?
Pt1 N1 1.866(8) . ?
Pt1 N2 1.995(9) . ?
Br1 C2 1.887(10) . ?
Br2 C4 1.852(10) . ?
S1 O1 1.452(17) . ?
S1 C22 1.74(3) . ?
S1 C23 1.77(2) . ?
N3 C21 1.32(3) . ?
N3 C17 1.36(3) . ?
N1 C9 1.3900 . ?
N1 C10 1.3900 . ?
C9 C8 1.3900 . ?
C9 C12 1.434(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C11 1.3900 . ?
C7 C6 1.512(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C17 1.49(2) . ?
N2 C16 1.3900 . ?
N2 C12 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.36(3) . ?
C17 C18 1.34(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.37(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.43(3) . ?
C20 H20 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt2 Cl3 176.7(2) . . ?
S1 Pt2 Cl4 86.7(2) . . ?
S1 Pt2 Cl2 93.1(2) . . ?
Cl4 Pt2 Cl3 90.74(19) . . ?
Cl2 Pt2 Cl3 89.5(2) . . ?
Cl2 Pt2 Cl4 178.0(2) . . ?
N3 Pt1 Cl1 98.4(6) . . ?
N1 Pt1 Cl1 179.0(4) . . ?
N1 Pt1 N3 80.7(6) . . ?
N1 Pt1 N2 81.6(5) . . ?
N2 Pt1 Cl1 99.4(4) . . ?
N2 Pt1 N3 162.2(6) . . ?
O1 S1 Pt2 115.7(7) . . ?
O1 S1 C22 106.9(12) . . ?
O1 S1 C23 107.3(12) . . ?
C22 S1 Pt2 113.7(9) . . ?
C22 S1 C23 102.1(13) . . ?
C23 S1 Pt2 110.1(9) . . ?
C21 N3 Pt1 128.6(16) . . ?
C21 N3 C17 117.8(19) . . ?
C17 N3 Pt1 113.5(14) . . ?
C9 N1 Pt1 118.7(6) . . ?
C9 N1 C10 120.0 . . ?
C10 N1 Pt1 121.3(6) . . ?
N1 C9 C8 120.0 . . ?
N1 C9 C12 112.4(9) . . ?
C8 C9 C12 127.6(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 120.6(9) . . ?
C11 C7 C8 120.0 . . ?
C11 C7 C6 119.4(9) . . ?
C7 C11 H11 120.0 . . ?
C7 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C10 C17 109.5(11) . . ?
C11 C10 N1 120.0 . . ?
C11 C10 C17 130.5(11) . . ?
C16 N2 Pt1 126.5(7) . . ?
C16 N2 C12 120.0 . . ?
C12 N2 Pt1 113.4(7) . . ?
N2 C16 H16 120.0 . . ?
C15 C16 N2 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C12 C9 113.8(9) . . ?
C13 C12 C9 126.2(9) . . ?
C13 C12 N2 120.0 . . ?
N3 C21 H21 118.1 . . ?
N3 C21 C20 124(2) . . ?
C20 C21 H21 118.1 . . ?
N3 C17 C10 115.0(17) . . ?
C18 C17 N3 122(2) . . ?
C18 C17 C10 122.7(18) . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C6 C7 119.8(10) . . ?
C5 C6 C7 120.1(10) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 Br2 122.1(8) . . ?
C3 C4 Br2 117.9(8) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 Br1 122.0(8) . . ?
C3 C2 Br1 117.9(8) . . ?
C3 C2 C1 120.0 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 121(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117(2) . . ?
C20 C19 H19 121.4 . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Pt1 N3 C21 C20 -179.9(17) . . . . ?
Pt1 N3 C17 C10 3(2) . . . . ?
Pt1 N3 C17 C18 -179.3(17) . . . . ?
Pt1 N1 C9 C8 -179.5(9) . . . . ?
Pt1 N1 C9 C12 0.3(11) . . . . ?
Pt1 N1 C10 C11 179.5(9) . . . . ?
Pt1 N1 C10 C17 -0.5(12) . . . . ?
Pt1 N2 C16 C15 177.0(10) . . . . ?
Pt1 N2 C12 C9 4.2(11) . . . . ?
Pt1 N2 C12 C13 -177.4(9) . . . . ?
Br2 C4 C3 C2 177.0(12) . . . . ?
N3 Pt1 N1 C9 -178.6(8) . . . . ?
N3 Pt1 N1 C10 1.9(8) . . . . ?
N3 C21 C20 C19 -2(3) . . . . ?
N3 C17 C18 C19 -1(3) . . . . ?
N1 C9 C8 C7 0.0 . . . . ?
N1 C9 C12 N2 -3.0(12) . . . . ?
N1 C9 C12 C13 178.8(8) . . . . ?
N1 C10 C17 N3 -2(2) . . . . ?
N1 C10 C17 C18 -179.3(18) . . . . ?
C9 N1 C10 C11 0.0 . . . . ?
C9 N1 C10 C17 179.9(13) . . . . ?
C9 C8 C7 C11 0.0 . . . . ?
C9 C8 C7 C6 -179.6(13) . . . . ?
C8 C9 C12 N2 176.8(8) . . . . ?
C8 C9 C12 C13 -1.4(16) . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
C8 C7 C6 C1 151.8(8) . . . . ?
C8 C7 C6 C5 -24.0(14) . . . . ?
C7 C11 C10 N1 0.0 . . . . ?
C7 C11 C10 C17 -179.9(16) . . . . ?
C7 C6 C5 C4 175.7(13) . . . . ?
C11 C7 C6 C1 -27.8(14) . . . . ?
C11 C7 C6 C5 156.5(9) . . . . ?
C11 C10 C17 N3 177.9(12) . . . . ?
C11 C10 C17 C18 1(3) . . . . ?
C10 N1 C9 C8 0.0 . . . . ?
C10 N1 C9 C12 179.8(12) . . . . ?
C10 C17 C18 C19 176.4(19) . . . . ?
N2 Pt1 N1 C9 1.6(7) . . . . ?
N2 Pt1 N1 C10 -177.9(8) . . . . ?
N2 C16 C15 C14 0.0 . . . . ?
C16 N2 C12 C9 -178.4(12) . . . . ?
C16 N2 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C9 178.2(14) . . . . ?
C14 C13 C12 N2 0.0 . . . . ?
C12 C9 C8 C7 -179.8(14) . . . . ?
C12 N2 C16 C15 0.0 . . . . ?
C21 N3 C17 C10 -178.9(16) . . . . ?
C21 N3 C17 C18 -2(3) . . . . ?
C17 N3 C21 C20 3(3) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C7 C11 C10 179.6(12) . . . . ?
C6 C1 C2 Br1 177.8(12) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 Br2 -176.8(12) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 Br1 -177.9(11) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C2 C1 C6 C7 -175.7(13) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?

_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_k371
_database_code_depnum_ccdc_archive 'CCDC 2281486'
loop_
_audit_author_name
_audit_author_address
'QIPIN QIN'
;YULIN NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 Cl N5 Pt, C2 H6 Cl3 O Pt S, C3 H6 O'
_chemical_formula_sum            'C24 H25 Cl4 N5 O2 Pt2 S'
_chemical_formula_weight         979.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4487(5)
_cell_length_b                   11.5208(6)
_cell_length_c                   12.9041(7)
_cell_angle_alpha                105.599(2)
_cell_angle_beta                 108.6990(10)
_cell_angle_gamma                108.5620(10)
_cell_volume                     1391.80(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.795
_shelx_estimated_absorpt_T_max   0.187
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    10.533
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0939 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.3406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4054
_reflns_number_total             4968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.6059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C2(H2), C17(H17), C5(H5), C3(H3), C14(H14), C1(H1),
 C18(H18), C11(H11), C13(H13), C15(H15), C4(H4)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.01493(2) -0.03567(2) 0.37090(2) 0.03139(8) Uani 1 1 d . . . . .
Pt3 Pt 0.40710(2) 0.67860(2) 0.78517(2) 0.03490(8) Uani 1 1 d . . . . .
S1 S 0.32166(17) 0.65457(18) 0.91303(15) 0.0394(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36226(17) 0.86216(17) 0.79805(16) 0.0440(4) Uani 1 1 d . . . . .
Cl3 Cl 0.49626(17) 0.71556(19) 0.65263(16) 0.0463(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44983(17) 0.49364(17) 0.76522(16) 0.0451(4) Uani 1 1 d . . . . .
Cl1 Cl -0.21772(15) -0.13094(17) 0.24912(15) 0.0417(4) Uani 1 1 d . . . . .
N2 N 0.2120(5) 0.0405(5) 0.4693(4) 0.0298(11) Uani 1 1 d . . . . .
N1 N 0.0226(5) -0.1933(5) 0.4060(5) 0.0337(12) Uani 1 1 d . . . . .
O2 O 0.1158(5) 0.0788(5) 0.1462(5) 0.0566(14) Uani 1 1 d . . . . .
N3 N 0.0727(5) 0.1465(5) 0.3659(4) 0.0318(11) Uani 1 1 d . . . . .
C12 C 0.1540(6) -0.1717(6) 0.4738(5) 0.0307(13) Uani 1 1 d . . . . .
C9 C 0.2619(6) -0.0358(6) 0.5128(5) 0.0325(14) Uani 1 1 d . . . . .
C10 C 0.2921(6) 0.1678(6) 0.4901(5) 0.0318(14) Uani 1 1 d . . . . .
N4 N 0.0741(5) -0.3907(5) 0.4676(5) 0.0378(13) Uani 1 1 d . . . . .
C19 C -0.0076(7) 0.1945(7) 0.3077(6) 0.0382(15) Uani 1 1 d . . . . .
H19 H -0.1045 0.1416 0.2645 0.046 Uiso 1 1 calc R . . . .
C16 C 0.2109(6) 0.2269(6) 0.4294(5) 0.0324(14) Uani 1 1 d . . . . .
C8 C 0.4004(6) 0.0170(6) 0.5866(5) 0.0337(14) Uani 1 1 d . . . . .
H8 H 0.4362 -0.0357 0.6195 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6381(6) 0.2096(6) 0.6920(5) 0.0329(14) Uani 1 1 d . . . . .
C2 C 0.8394(7) 0.1880(7) 0.8027(6) 0.0416(16) Uani 1 1 d . . . . .
H2 H 0.8800 0.1332 0.8258 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1683(7) 0.1111(7) 0.0849(6) 0.0455(17) Uani 1 1 d . . . . .
C17 C 0.2644(7) 0.3537(7) 0.4305(6) 0.0390(15) Uani 1 1 d . . . . .
H17 H 0.3607 0.4090 0.4754 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7222(7) 0.3476(7) 0.7356(6) 0.0432(17) Uani 1 1 d . . . . .
H5 H 0.6834 0.4038 0.7131 0.052 Uiso 1 1 calc R . . . .
C3 C 0.9200(6) 0.3251(7) 0.8443(6) 0.0441(17) Uani 1 1 d . . . . .
H3 H 1.0158 0.3646 0.8956 0.053 Uiso 1 1 calc R . . . .
C14 C -0.0519(7) -0.4084(7) 0.4067(6) 0.0413(16) Uani 1 1 d . . . . .
H14 H -0.1266 -0.4906 0.3859 0.050 Uiso 1 1 calc R . . . .
C1 C 0.7013(6) 0.1318(6) 0.7281(6) 0.0364(15) Uani 1 1 d . . . . .
H1 H 0.6473 0.0380 0.7003 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0516(7) 0.3205(7) 0.3113(6) 0.0450(17) Uani 1 1 d . . . . .
H18 H -0.0063 0.3521 0.2688 0.054 Uiso 1 1 calc R . . . .
N5 N 0.1870(6) 0.4009(6) 0.3718(5) 0.0439(14) Uani 1 1 d . . . . .
C11 C 0.4307(6) 0.2216(6) 0.5607(5) 0.0317(14) Uani 1 1 d . . . . .
H11 H 0.4886 0.3098 0.5744 0.038 Uiso 1 1 calc R . . . .
C7 C 0.4890(6) 0.1494(6) 0.6130(5) 0.0306(14) Uani 1 1 d . . . . .
C13 C 0.1758(7) -0.2732(6) 0.4998(6) 0.0363(15) Uani 1 1 d . . . . .
H13 H 0.2677 -0.2584 0.5426 0.044 Uiso 1 1 calc R . . . .
C15 C -0.0808(6) -0.3144(6) 0.3717(6) 0.0372(15) Uani 1 1 d . . . . .
H15 H -0.1730 -0.3343 0.3236 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8596(7) 0.4020(7) 0.8104(7) 0.0485(18) Uani 1 1 d . . . . .
H4 H 0.9143 0.4959 0.8394 0.058 Uiso 1 1 calc R . . . .
C24 C 0.1764(8) 0.2345(8) 0.0645(8) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.1236 0.2710 0.0981 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.1381 0.2116 -0.0220 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.2727 0.3019 0.1039 0.091 Uiso 1 1 calc GR . . . .
C22 C 0.2268(7) 0.0312(8) 0.0271(7) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.3227 0.0613 0.0828 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.2228 0.0435 -0.0460 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.1735 -0.0642 0.0063 0.081 Uiso 1 1 calc GR . . . .
O1 O 0.1752(4) 0.6175(5) 0.8703(4) 0.0519(13) Uani 1 1 d . . . . .
C21 C 0.4155(8) 0.8062(8) 1.0447(6) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.5130 0.8262 1.0789 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.3803 0.7968 1.1034 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.4051 0.8798 1.0247 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.3541(8) 0.5430(9) 0.9747(7) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.3143 0.4536 0.9100 0.087 Uiso 1 1 calc GR . . . .
H20B H 0.3124 0.5378 1.0299 0.087 Uiso 1 1 calc GR . . . .
H20C H 0.4536 0.5754 1.0186 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3014(15) . ?
Pt1 N2 1.944(5) . ?
Pt1 N1 2.007(5) . ?
Pt1 N3 2.015(5) . ?
Pt3 S1 2.2055(17) . ?
Pt3 Cl4 2.3065(17) . ?
Pt3 Cl3 2.3200(17) . ?
Pt3 Cl2 2.3013(17) . ?
S1 O1 1.457(5) . ?
S1 C21 1.770(7) . ?
S1 C20 1.757(8) . ?
N2 C9 1.339(8) . ?
N2 C10 1.355(8) . ?
N1 C12 1.375(8) . ?
N1 C15 1.350(8) . ?
O2 C23 1.202(8) . ?
N3 C19 1.350(8) . ?
N3 C16 1.364(8) . ?
C12 C9 1.475(8) . ?
C12 C13 1.373(9) . ?
C9 C8 1.378(8) . ?
C10 C16 1.471(8) . ?
C10 C11 1.370(8) . ?
N4 C14 1.319(8) . ?
N4 C13 1.321(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.373(10) . ?
C16 C17 1.386(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.409(9) . ?
C6 C5 1.403(9) . ?
C6 C1 1.403(9) . ?
C6 C7 1.478(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(10) . ?
C2 C1 1.372(9) . ?
C23 C24 1.494(10) . ?
C23 C22 1.482(10) . ?
C17 H17 0.9500 . ?
C17 N5 1.325(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.368(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(9) . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C18 N5 1.338(9) . ?
C11 H11 0.9500 . ?
C11 C7 1.399(9) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
N2 Pt1 Cl1 177.96(15) . . ?
N2 Pt1 N1 81.0(2) . . ?
N2 Pt1 N3 80.7(2) . . ?
N1 Pt1 Cl1 98.27(15) . . ?
N1 Pt1 N3 161.6(2) . . ?
N3 Pt1 Cl1 100.03(15) . . ?
S1 Pt3 Cl4 87.72(6) . . ?
S1 Pt3 Cl3 176.71(6) . . ?
S1 Pt3 Cl2 93.92(7) . . ?
Cl4 Pt3 Cl3 89.02(6) . . ?
Cl2 Pt3 Cl4 177.97(6) . . ?
Cl2 Pt3 Cl3 89.35(6) . . ?
O1 S1 Pt3 116.4(2) . . ?
O1 S1 C21 109.2(3) . . ?
O1 S1 C20 107.1(4) . . ?
C21 S1 Pt3 108.3(3) . . ?
C20 S1 Pt3 114.7(3) . . ?
C20 S1 C21 99.7(4) . . ?
C9 N2 Pt1 118.2(4) . . ?
C9 N2 C10 123.4(5) . . ?
C10 N2 Pt1 118.4(4) . . ?
C12 N1 Pt1 113.3(4) . . ?
C15 N1 Pt1 129.4(4) . . ?
C15 N1 C12 117.2(5) . . ?
C19 N3 Pt1 128.0(4) . . ?
C19 N3 C16 118.5(5) . . ?
C16 N3 Pt1 113.6(4) . . ?
N1 C12 C9 114.7(5) . . ?
C13 C12 N1 119.8(6) . . ?
C13 C12 C9 125.4(6) . . ?
N2 C9 C12 112.6(5) . . ?
N2 C9 C8 119.6(6) . . ?
C8 C9 C12 127.8(6) . . ?
N2 C10 C16 111.9(5) . . ?
N2 C10 C11 118.2(6) . . ?
C11 C10 C16 129.9(6) . . ?
C14 N4 C13 117.0(6) . . ?
N3 C19 H19 120.2 . . ?
N3 C19 C18 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
N3 C16 C10 115.5(5) . . ?
N3 C16 C17 119.3(6) . . ?
C17 C16 C10 125.2(6) . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C5 C6 C1 117.1(6) . . ?
C5 C6 C7 121.4(6) . . ?
C1 C6 C7 121.5(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(7) . . ?
O2 C23 C24 120.6(7) . . ?
O2 C23 C22 121.8(7) . . ?
C22 C23 C24 117.7(7) . . ?
C16 C17 H17 118.6 . . ?
N5 C17 C16 122.8(6) . . ?
N5 C17 H17 118.6 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
N4 C14 H14 118.2 . . ?
N4 C14 C15 123.5(6) . . ?
C15 C14 H14 118.2 . . ?
C6 C1 H1 119.3 . . ?
C2 C1 C6 121.5(6) . . ?
C2 C1 H1 119.3 . . ?
C19 C18 H18 118.4 . . ?
N5 C18 C19 123.3(7) . . ?
N5 C18 H18 118.4 . . ?
C17 N5 C18 116.6(6) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C7 121.4(6) . . ?
C7 C11 H11 119.3 . . ?
C8 C7 C6 121.4(6) . . ?
C11 C7 C8 117.5(6) . . ?
C11 C7 C6 121.1(6) . . ?
C12 C13 H13 118.7 . . ?
N4 C13 C12 122.5(6) . . ?
N4 C13 H13 118.7 . . ?
N1 C15 C14 119.7(6) . . ?
N1 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.8(7) . . ?
C3 C4 H4 119.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Pt1 N2 C9 C12 1.7(7) . . . . ?
Pt1 N2 C9 C8 -177.6(4) . . . . ?
Pt1 N2 C10 C16 -1.0(6) . . . . ?
Pt1 N2 C10 C11 179.2(4) . . . . ?
Pt1 N1 C12 C9 3.2(6) . . . . ?
Pt1 N1 C12 C13 -176.7(5) . . . . ?
Pt1 N1 C15 C14 -179.8(5) . . . . ?
Pt1 N3 C19 C18 -177.6(5) . . . . ?
Pt1 N3 C16 C10 -0.4(6) . . . . ?
Pt1 N3 C16 C17 178.3(5) . . . . ?
N2 C9 C8 C7 -1.6(9) . . . . ?
N2 C10 C16 N3 0.9(7) . . . . ?
N2 C10 C16 C17 -177.7(6) . . . . ?
N2 C10 C11 C7 -1.6(9) . . . . ?
N1 C12 C9 N2 -3.2(8) . . . . ?
N1 C12 C9 C8 176.0(6) . . . . ?
N1 C12 C13 N4 -3.8(10) . . . . ?
N3 C19 C18 N5 -1.0(10) . . . . ?
N3 C16 C17 N5 -0.3(9) . . . . ?
C12 N1 C15 C14 1.1(9) . . . . ?
C12 C9 C8 C7 179.2(6) . . . . ?
C9 N2 C10 C16 178.8(5) . . . . ?
C9 N2 C10 C11 -0.9(9) . . . . ?
C9 C12 C13 N4 176.3(6) . . . . ?
C9 C8 C7 C6 179.8(6) . . . . ?
C9 C8 C7 C11 -0.8(9) . . . . ?
C10 N2 C9 C12 -178.1(5) . . . . ?
C10 N2 C9 C8 2.6(9) . . . . ?
C10 C16 C17 N5 178.2(6) . . . . ?
C10 C11 C7 C8 2.4(9) . . . . ?
C10 C11 C7 C6 -178.1(5) . . . . ?
N4 C14 C15 N1 -4.0(10) . . . . ?
C19 N3 C16 C10 -179.7(5) . . . . ?
C19 N3 C16 C17 -1.0(8) . . . . ?
C19 C18 N5 C17 -0.4(10) . . . . ?
C16 N3 C19 C18 1.6(9) . . . . ?
C16 C10 C11 C7 178.7(6) . . . . ?
C16 C17 N5 C18 1.0(10) . . . . ?
C6 C5 C4 C3 0.6(11) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C5 C6 C1 C2 -0.1(9) . . . . ?
C5 C6 C7 C8 -168.5(6) . . . . ?
C5 C6 C7 C11 12.1(9) . . . . ?
C3 C2 C1 C6 0.1(10) . . . . ?
C14 N4 C13 C12 1.0(9) . . . . ?
C1 C6 C5 C4 -0.2(10) . . . . ?
C1 C6 C7 C8 10.5(9) . . . . ?
C1 C6 C7 C11 -168.9(6) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C11 C10 C16 N3 -179.4(6) . . . . ?
C11 C10 C16 C17 2.0(10) . . . . ?
C7 C6 C5 C4 178.8(6) . . . . ?
C7 C6 C1 C2 -179.2(6) . . . . ?
C13 C12 C9 N2 176.7(6) . . . . ?
C13 C12 C9 C8 -4.1(10) . . . . ?
C13 N4 C14 C15 2.9(10) . . . . ?
C15 N1 C12 C9 -177.6(5) . . . . ?
C15 N1 C12 C13 2.5(8) . . . . ?

_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_1102_3_0m_sqd
_database_code_depnum_ccdc_archive 'CCDC 2281485'
loop_
_audit_author_name
_audit_author_address
'QIPIN QIN'
;YULIN NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H38 Cl4 N6 O5 Pt2 S2'
_chemical_formula_sum            'C30 H38 Cl4 N6 O5 Pt2 S2'
_chemical_formula_weight         1158.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7407(6)
_cell_length_b                   11.1975(5)
_cell_length_c                   19.3778(12)
_cell_angle_alpha                77.3037(18)
_cell_angle_beta                 79.196(2)
_cell_angle_gamma                75.1122(17)
_cell_volume                     1973.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    7.502
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0083
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.3007.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60448
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5933
_reflns_number_total             6956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.872
_refine_diff_density_min         -3.557
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+21.0005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Riding coordinates:
 O3(H3), O5(H5)
3.b Ternary CH refined with riding coordinates:
 C22(H22)
3.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C20(H20A,H20B)
3.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C1(H1), C12(H12), C8(H8), C6(H6), C15(H15), C4(H4), C18(H18),
 C16(H16), C3(H3A), C13(H13), C19(H19)
3.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.36670(4) 0.81848(4) 0.27085(2) 0.02943(16) Uani 1 1 d . . . . .
Pt2 Pt 1.03382(4) 0.50140(4) 0.29259(2) 0.03100(17) Uani 1 1 d . . . . .
Cl1 Cl 0.2086(3) 0.9724(2) 0.32514(15) 0.0363(6) Uani 1 1 d . . . . .
Cl3 Cl 0.8180(3) 0.6361(3) 0.32163(16) 0.0397(6) Uani 1 1 d . . . . .
S1 S 0.4645(3) 0.9528(3) 0.18686(16) 0.0363(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5205(3) 0.6613(3) 0.21745(17) 0.0420(7) Uani 1 1 d . . . . .
Cl4 Cl 1.2544(3) 0.3745(3) 0.26546(19) 0.0530(8) Uani 1 1 d . . . . .
S2 S 1.0662(3) 0.6488(3) 0.19770(17) 0.0438(7) Uani 1 1 d . . . . .
O2 O 1.0519(12) 0.7754(9) 0.2111(5) 0.062(3) Uani 1 1 d . . . . .
N4 N 0.9861(9) 0.3607(8) 0.3784(5) 0.0297(19) Uani 1 1 d . . . . .
N1 N 0.2875(9) 0.6845(8) 0.3489(5) 0.031(2) Uani 1 1 d . . . . .
O1 O 0.4770(12) 0.9382(10) 0.1124(5) 0.059(3) Uani 1 1 d . . . . .
C21 C 0.3451(14) -0.3275(11) 0.8165(6) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.4071 -0.4023 0.8420 0.049 Uiso 1 1 calc R . . . .
H21B H 0.3923 -0.2562 0.8085 0.049 Uiso 1 1 calc R . . . .
N5 N 0.9023(9) 0.1648(8) 0.4803(5) 0.0277(18) Uani 1 1 d . . . . .
N2 N 0.1824(9) 0.5064(8) 0.4545(5) 0.0284(19) Uani 1 1 d . . . . .
O3 O 0.3032(12) -0.1952(10) 0.9273(5) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.2915 -0.1684 0.9657 0.096 Uiso 1 1 d R . . . .
N6 N 0.2358(9) -0.2445(8) 0.7064(5) 0.0272(18) Uani 1 1 d . . . . .
N3 N 0.5614(9) 0.3728(8) 0.4475(4) 0.0262(18) Uani 1 1 d . . . . .
C11 C 0.8477(11) 0.3599(10) 0.4011(6) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.7758 0.4275 0.3820 0.036 Uiso 1 1 calc R . . . .
C23 C 0.0936(13) -0.1919(11) 0.8190(6) 0.039(3) Uani 1 1 d . . . . .
H23A H -0.0037 -0.1821 0.8466 0.046 Uiso 1 1 calc R . . . .
H23B H 0.1228 -0.1111 0.8114 0.046 Uiso 1 1 calc R . . . .
C22 C 0.2006(13) -0.2970(11) 0.8624(6) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.1613 -0.3744 0.8754 0.046 Uiso 1 1 calc R . . . .
C1 C 0.3775(11) 0.5836(9) 0.3811(6) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.4782 0.5731 0.3677 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4588(11) 0.1733(9) 0.5428(5) 0.026(2) Uani 1 1 d . . . . .
C12 C 1.0827(12) 0.2647(10) 0.4087(6) 0.031(2) Uani 1 1 d . . . . .
H12 H 1.1821 0.2631 0.3954 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6053(11) 0.1682(9) 0.5228(5) 0.026(2) Uani 1 1 d . . . . .
H8 H 0.6736 0.0968 0.5414 0.032 Uiso 1 1 calc R . . . .
C29 C 1.2303(16) 0.6112(16) 0.1417(8) 0.063(4) Uani 1 1 d . . . . .
H29A H 1.3094 0.6137 0.1657 0.095 Uiso 1 1 calc GR . . . .
H29B H 1.2291 0.6724 0.0970 0.095 Uiso 1 1 calc GR . . . .
H29C H 1.2436 0.5268 0.1315 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.2906(12) -0.1373(8) 0.6695(6) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.3670(11) 0.2832(9) 0.5131(5) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.2660 0.2928 0.5247 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4910(12) -0.0482(9) 0.6115(6) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.5918 -0.0579 0.5987 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1456(12) 0.6962(10) 0.3691(6) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.0797 0.7657 0.3469 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1989(11) -0.0231(10) 0.6485(6) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.0982 -0.0129 0.6617 0.040 Uiso 1 1 calc R . . . .
C2 C 0.3233(11) 0.4952(10) 0.4337(6) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.4390(12) -0.1485(10) 0.6522(6) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.5033 -0.2248 0.6685 0.038 Uiso 1 1 calc R . . . .
C3 C 0.0963(12) 0.6068(10) 0.4222(6) 0.032(2) Uani 1 1 d . . . . .
H3A H -0.0043 0.6176 0.4364 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4011(11) 0.0676(9) 0.5883(5) 0.026(2) Uani 1 1 d . . . . .
C26 C 0.3827(15) 1.1125(12) 0.1906(8) 0.052(3) Uani 1 1 d . . . . .
H26A H 0.2866 1.1327 0.1767 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.4410 1.1664 0.1579 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.3754 1.1268 0.2394 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.4231(11) 0.3786(9) 0.4664(6) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.6512(11) 0.2679(9) 0.4755(5) 0.026(2) Uani 1 1 d . . . . .
C13 C 1.0405(12) 0.1692(11) 0.4583(6) 0.038(3) Uani 1 1 d . . . . .
H13 H 1.1124 0.1026 0.4783 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8066(11) 0.2613(9) 0.4525(5) 0.026(2) Uani 1 1 d . . . . .
C19 C 0.2550(11) 0.0755(10) 0.6083(6) 0.032(2) Uani 1 1 d . . . . .
H19 H 0.1905 0.1526 0.5936 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0902(12) -0.2235(10) 0.7472(6) 0.034(2) Uani 1 1 d . . . . .
H24A H 0.0524 -0.3001 0.7546 0.040 Uiso 1 1 calc R . . . .
H24B H 0.0255 -0.1537 0.7198 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3289(12) -0.3529(10) 0.7450(6) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.4245 -0.3711 0.7160 0.041 Uiso 1 1 calc R . . . .
H20B H 0.2875 -0.4276 0.7528 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2047(16) -0.2555(13) 0.9298(7) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.6368(13) 0.9413(12) 0.2063(7) 0.043(3) Uani 1 1 d . . . . .
H27A H 0.6296 0.9594 0.2542 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.6824 1.0019 0.1711 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.6946 0.8561 0.2043 0.064 Uiso 1 1 calc GR . . . .
O4 O 0.1104(15) -0.2655(13) 0.9815(6) 0.085(4) Uani 1 1 d . . . . .
C28 C 0.9399(15) 0.6527(14) 0.1419(7) 0.054(3) Uani 1 1 d . . . . .
H28A H 0.9561 0.5700 0.1288 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.9511 0.7158 0.0986 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.8427 0.6745 0.1675 0.081 Uiso 1 1 calc GR . . . .
O5 O 0.7156(15) 0.1059(13) 0.9566(6) 0.086(4) Uani 1 1 d . . . . .
H5 H 0.7238 0.1275 0.9942 0.128 Uiso 1 1 d R . . . .
C30 C 0.841(2) 0.024(2) 0.9348(14) 0.108(7) Uani 1 1 d . . . . .
H30A H 0.8439 0.0184 0.8847 0.161 Uiso 1 1 calc GR . . . .
H30B H 0.8445 -0.0594 0.9646 0.161 Uiso 1 1 calc GR . . . .
H30C H 0.9237 0.0548 0.9395 0.161 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.297(3) . ?
Pt1 S1 2.213(3) . ?
Pt1 Cl2 2.297(3) . ?
Pt1 N1 2.072(9) . ?
Pt2 Cl3 2.305(3) . ?
Pt2 Cl4 2.291(3) . ?
Pt2 S2 2.219(3) . ?
Pt2 N4 2.097(9) . ?
S1 O1 1.467(9) . ?
S1 C26 1.773(13) . ?
S1 C27 1.754(13) . ?
S2 O2 1.464(10) . ?
S2 C29 1.764(15) . ?
S2 C28 1.770(14) . ?
N4 C11 1.340(14) . ?
N4 C12 1.340(14) . ?
N1 C1 1.349(13) . ?
N1 C4 1.344(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(17) . ?
C21 C20 1.519(17) . ?
N5 C13 1.344(14) . ?
N5 C10 1.320(13) . ?
N2 C2 1.337(14) . ?
N2 C3 1.327(13) . ?
O3 H3 0.8399 . ?
O3 C25 1.296(17) . ?
N6 C17 1.431(12) . ?
N6 C24 1.477(14) . ?
N6 C20 1.465(14) . ?
N3 C5 1.316(13) . ?
N3 C9 1.346(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.402(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.563(16) . ?
C23 C24 1.516(17) . ?
C22 H22 1.0000 . ?
C22 C25 1.490(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(15) . ?
C7 C8 1.397(14) . ?
C7 C6 1.400(14) . ?
C7 C14 1.481(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 C18 1.385(14) . ?
C17 C16 1.400(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(15) . ?
C15 C14 1.399(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(15) . ?
C2 C5 1.505(14) . ?
C16 H16 0.9500 . ?
C3 H3A 0.9500 . ?
C14 C19 1.389(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 C10 1.483(14) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C25 O4 1.231(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 H5 0.8399 . ?
O5 C30 1.38(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
Cl1 Pt1 Cl2 178.50(10) . . ?
S1 Pt1 Cl1 94.19(11) . . ?
S1 Pt1 Cl2 87.09(11) . . ?
N1 Pt1 Cl1 89.0(3) . . ?
N1 Pt1 S1 176.4(3) . . ?
N1 Pt1 Cl2 89.8(3) . . ?
Cl4 Pt2 Cl3 176.94(12) . . ?
S2 Pt2 Cl3 85.79(11) . . ?
S2 Pt2 Cl4 93.31(12) . . ?
N4 Pt2 Cl3 91.7(2) . . ?
N4 Pt2 Cl4 89.5(3) . . ?
N4 Pt2 S2 174.5(2) . . ?
O1 S1 Pt1 117.7(4) . . ?
O1 S1 C26 107.0(7) . . ?
O1 S1 C27 108.4(6) . . ?
C26 S1 Pt1 113.8(5) . . ?
C27 S1 Pt1 107.0(4) . . ?
C27 S1 C26 101.7(6) . . ?
O2 S2 Pt2 116.7(4) . . ?
O2 S2 C29 107.1(7) . . ?
O2 S2 C28 109.5(7) . . ?
C29 S2 Pt2 114.3(5) . . ?
C29 S2 C28 101.9(7) . . ?
C28 S2 Pt2 106.3(5) . . ?
C11 N4 Pt2 117.7(7) . . ?
C11 N4 C12 116.7(9) . . ?
C12 N4 Pt2 125.3(7) . . ?
C1 N1 Pt1 120.7(7) . . ?
C4 N1 Pt1 121.0(7) . . ?
C4 N1 C1 118.3(9) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 C20 111.3(10) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C10 N5 C13 116.0(9) . . ?
C3 N2 C2 116.7(9) . . ?
C25 O3 H3 109.0 . . ?
C17 N6 C24 118.4(8) . . ?
C17 N6 C20 120.2(8) . . ?
C20 N6 C24 109.4(8) . . ?
C5 N3 C9 116.8(9) . . ?
N4 C11 H11 119.3 . . ?
N4 C11 C10 121.4(10) . . ?
C10 C11 H11 119.3 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C24 C23 C22 111.2(10) . . ?
C21 C22 C23 110.2(10) . . ?
C21 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C25 C22 C21 114.8(11) . . ?
C25 C22 C23 107.9(10) . . ?
C25 C22 H22 107.9 . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.1(10) . . ?
C2 C1 H1 119.9 . . ?
C8 C7 C6 115.6(9) . . ?
C8 C7 C14 123.3(9) . . ?
C6 C7 C14 121.0(9) . . ?
N4 C12 H12 119.5 . . ?
N4 C12 C13 121.0(10) . . ?
C13 C12 H12 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 N6 121.0(10) . . ?
C18 C17 C16 119.3(9) . . ?
C16 C17 N6 119.7(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.3(9) . . ?
C5 C6 H6 119.8 . . ?
C16 C15 H15 118.8 . . ?
C16 C15 C14 122.5(10) . . ?
C14 C15 H15 118.8 . . ?
N1 C4 H4 120.2 . . ?
N1 C4 C3 119.6(10) . . ?
C3 C4 H4 120.2 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(10) . . ?
C19 C18 H18 120.3 . . ?
N2 C2 C1 121.9(9) . . ?
N2 C2 C5 117.8(9) . . ?
C1 C2 C5 120.1(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(9) . . ?
C15 C16 H16 120.2 . . ?
N2 C3 C4 123.2(10) . . ?
N2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C15 C14 C7 121.7(9) . . ?
C19 C14 C7 122.3(9) . . ?
C19 C14 C15 116.0(9) . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C5 C6 123.7(9) . . ?
N3 C5 C2 116.5(9) . . ?
C6 C5 C2 119.8(9) . . ?
N3 C9 C8 123.6(9) . . ?
N3 C9 C10 116.3(9) . . ?
C8 C9 C10 120.1(9) . . ?
N5 C13 C12 123.3(10) . . ?
N5 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N5 C10 C11 121.6(10) . . ?
N5 C10 C9 120.2(9) . . ?
C11 C10 C9 118.2(9) . . ?
C18 C19 C14 123.2(10) . . ?
C18 C19 H19 118.4 . . ?
C14 C19 H19 118.4 . . ?
N6 C24 C23 110.3(9) . . ?
N6 C24 H24A 109.6 . . ?
N6 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
N6 C20 C21 110.7(9) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O3 C25 C22 115.6(12) . . ?
O4 C25 O3 122.3(14) . . ?
O4 C25 C22 121.6(13) . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 O5 H5 109.3 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Pt1 N1 C1 C2 179.4(8) . . . . ?
Pt1 N1 C4 C3 -178.7(8) . . . . ?
Pt2 N4 C11 C10 172.7(8) . . . . ?
Pt2 N4 C12 C13 -171.8(8) . . . . ?
N4 C11 C10 N5 -0.5(16) . . . . ?
N4 C11 C10 C9 179.4(9) . . . . ?
N4 C12 C13 N5 -0.5(18) . . . . ?
N1 C1 C2 N2 -0.3(16) . . . . ?
N1 C1 C2 C5 176.2(9) . . . . ?
N1 C4 C3 N2 -1.2(17) . . . . ?
C21 C22 C25 O3 31.2(17) . . . . ?
C21 C22 C25 O4 -156.8(14) . . . . ?
N2 C2 C5 N3 -176.9(9) . . . . ?
N2 C2 C5 C6 4.2(15) . . . . ?
N6 C17 C18 C19 -175.1(10) . . . . ?
N6 C17 C16 C15 174.6(10) . . . . ?
N3 C9 C10 N5 176.3(9) . . . . ?
N3 C9 C10 C11 -3.6(14) . . . . ?
C11 N4 C12 C13 2.3(15) . . . . ?
C23 C22 C25 O3 -92.2(14) . . . . ?
C23 C22 C25 O4 79.8(17) . . . . ?
C22 C21 C20 N6 58.2(12) . . . . ?
C22 C23 C24 N6 -56.4(12) . . . . ?
C1 N1 C4 C3 0.8(15) . . . . ?
C1 C2 C5 N3 6.5(15) . . . . ?
C1 C2 C5 C6 -172.4(10) . . . . ?
C7 C8 C9 N3 0.9(16) . . . . ?
C7 C8 C9 C10 -178.3(9) . . . . ?
C7 C6 C5 N3 0.0(16) . . . . ?
C7 C6 C5 C2 178.8(9) . . . . ?
C7 C14 C19 C18 177.6(10) . . . . ?
C12 N4 C11 C10 -1.9(15) . . . . ?
C8 C7 C6 C5 0.3(15) . . . . ?
C8 C7 C14 C15 -3.4(16) . . . . ?
C8 C7 C14 C19 179.1(10) . . . . ?
C8 C9 C10 N5 -4.5(15) . . . . ?
C8 C9 C10 C11 175.7(10) . . . . ?
C17 N6 C24 C23 -80.0(11) . . . . ?
C17 N6 C20 C21 78.6(12) . . . . ?
C17 C18 C19 C14 -1.3(18) . . . . ?
C6 C7 C8 C9 -0.7(15) . . . . ?
C6 C7 C14 C15 172.3(10) . . . . ?
C6 C7 C14 C19 -5.1(16) . . . . ?
C15 C14 C19 C18 0.0(16) . . . . ?
C4 N1 C1 C2 -0.1(15) . . . . ?
C18 C17 C16 C15 -3.5(17) . . . . ?
C2 N2 C3 C4 0.7(16) . . . . ?
C16 C17 C18 C19 3.0(17) . . . . ?
C16 C15 C14 C7 -178.2(10) . . . . ?
C16 C15 C14 C19 -0.5(16) . . . . ?
C3 N2 C2 C1 0.0(15) . . . . ?
C3 N2 C2 C5 -176.6(9) . . . . ?
C14 C7 C8 C9 175.2(9) . . . . ?
C14 C7 C6 C5 -175.7(9) . . . . ?
C14 C15 C16 C17 2.3(17) . . . . ?
C5 N3 C9 C8 -0.6(15) . . . . ?
C5 N3 C9 C10 178.7(9) . . . . ?
C9 N3 C5 C6 0.1(15) . . . . ?
C9 N3 C5 C2 -178.8(9) . . . . ?
C13 N5 C10 C11 2.3(15) . . . . ?
C13 N5 C10 C9 -177.6(9) . . . . ?
C10 N5 C13 C12 -1.9(16) . . . . ?
C24 N6 C17 C18 -24.6(15) . . . . ?
C24 N6 C17 C16 157.4(10) . . . . ?
C24 N6 C20 C21 -63.4(11) . . . . ?
C24 C23 C22 C21 50.4(13) . . . . ?
C24 C23 C22 C25 176.5(10) . . . . ?
C20 C21 C22 C23 -50.8(13) . . . . ?
C20 C21 C22 C25 -172.9(10) . . . . ?
C20 N6 C17 C18 -163.4(10) . . . . ?
C20 N6 C17 C16 18.6(15) . . . . ?
C20 N6 C24 C23 62.8(11) . . . . ?

_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_1017_11_0m
_database_code_depnum_ccdc_archive 'CCDC 2281488'
loop_
_audit_author_name
_audit_author_address
'QIPIN QIN'
;YULIN NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 Cl N3 O Pt, Cl, C H4 O'
_chemical_formula_sum            'C16 H15 Cl2 N3 O2 Pt'
_chemical_formula_weight         547.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4848(7)
_cell_length_b                   8.8709(8)
_cell_length_c                   13.4498(12)
_cell_angle_alpha                73.384(3)
_cell_angle_beta                 76.458(3)
_cell_angle_gamma                73.499(3)
_cell_volume                     809.05(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6662
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.326
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    9.016
_exptl_absorpt_correction_T_max  0.0275
_exptl_absorpt_correction_T_min  0.0088
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.3200.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2491
_reflns_number_total             2847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.395
_refine_diff_density_min         -3.256
_refine_diff_density_rms         0.336
_refine_ls_extinction_coef       0.0001(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+6.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1), O2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1A), C2(H2), C7(H7), C12(H12), C4(H4), C9(H9), C14(H14),
 C13(H13), C3(H3)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.61832(6) 0.29735(5) 1.02613(3) 0.0224(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8087(4) 0.3622(4) 1.1118(3) 0.0329(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1799(6) 0.1683(5) 0.5864(3) 0.0502(9) Uani 1 1 d . . . . .
N2 N 0.4592(16) 0.2428(12) 0.9570(9) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.1129(13) 0.1207(11) 0.8149(7) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.1333 0.1558 0.7493 0.052 Uiso 1 1 d R . . . .
O2 O 0.526(2) 0.3140(17) 0.5315(10) 0.073(4) Uani 1 1 d . . . . .
H2A H 0.4351 0.2846 0.5225 0.109 Uiso 1 1 d R . . . .
N1 N 0.4589(14) 0.1834(13) 1.1563(9) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.7254(15) 0.3899(12) 0.8742(9) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.3220(16) 0.1679(14) 1.0167(10) 0.025(3) Uani 1 1 d . . . . .
C10 C 0.4867(18) 0.2816(15) 0.8508(10) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.3210(17) 0.1383(14) 1.1275(10) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.8654(17) 0.4696(13) 0.8435(11) 0.029(3) Uani 1 1 d . . . . .
H15 H 0.9232 0.4862 0.8941 0.035 Uiso 1 1 calc R . . . .
C1 C 0.477(2) 0.1565(15) 1.2538(10) 0.032(3) Uani 1 1 d . . . . .
H1A H 0.5728 0.1913 1.2705 0.039 Uiso 1 1 calc R . . . .
C2 C 0.360(2) 0.0789(16) 1.3328(11) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.3790 0.0549 1.4036 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2316(17) 0.1623(14) 0.8589(10) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.2031(17) 0.1292(15) 0.9672(10) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.1031 0.0803 1.0077 0.033 Uiso 1 1 calc R . . . .
C16 C 0.691(3) 0.278(2) 0.4483(12) 0.064(5) Uani 1 1 d . . . . .
H16A H 0.6615 0.3451 0.3797 0.096 Uiso 1 1 calc GR . . . .
H16B H 0.7194 0.1638 0.4477 0.096 Uiso 1 1 calc GR . . . .
H16C H 0.8009 0.3028 0.4627 0.096 Uiso 1 1 calc GR . . . .
C12 C 0.6954(18) 0.4189(15) 0.6984(10) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.6375 0.3974 0.6497 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1975(17) 0.0641(15) 1.2064(10) 0.028(3) Uani 1 1 d . . . . .
H4 H 0.0995 0.0324 1.1893 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3707(17) 0.2448(14) 0.7976(11) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.3851 0.2743 0.7230 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6383(18) 0.3680(15) 0.8037(10) 0.029(3) Uani 1 1 d . . . . .
C14 C 0.923(2) 0.5266(17) 0.7374(11) 0.036(3) Uani 1 1 d . . . . .
H14 H 1.0215 0.5831 0.7145 0.043 Uiso 1 1 calc R . . . .
C13 C 0.837(2) 0.5013(17) 0.6626(11) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.8756 0.5403 0.5893 0.047 Uiso 1 1 calc R . . . .
C3 C 0.216(2) 0.0358(15) 1.3103(12) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.1298 -0.0130 1.3653 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.303(3) . ?
Pt1 N2 1.903(10) . ?
Pt1 N1 2.051(11) . ?
Pt1 N3 2.034(11) . ?
N2 C6 1.356(18) . ?
N2 C10 1.349(17) . ?
O1 H1 0.8400 . ?
O1 C8 1.354(15) . ?
O2 H2A 0.8398 . ?
O2 C16 1.49(2) . ?
N1 C5 1.374(16) . ?
N1 C1 1.296(17) . ?
N3 C15 1.349(16) . ?
N3 C11 1.352(17) . ?
C6 C5 1.436(18) . ?
C6 C7 1.391(16) . ?
C10 C9 1.400(17) . ?
C10 C11 1.468(19) . ?
C5 C4 1.379(18) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(19) . ?
C1 H1A 0.9500 . ?
C1 C2 1.36(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C8 C7 1.377(18) . ?
C8 C9 1.409(17) . ?
C7 H7 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.362(18) . ?
C12 C13 1.373(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(19) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.41(2) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 Cl1 179.3(4) . . ?
N2 Pt1 N1 81.4(5) . . ?
N2 Pt1 N3 80.8(5) . . ?
N1 Pt1 Cl1 97.9(3) . . ?
N3 Pt1 Cl1 99.9(3) . . ?
N3 Pt1 N1 162.1(4) . . ?
C6 N2 Pt1 118.5(9) . . ?
C10 N2 Pt1 118.7(9) . . ?
C10 N2 C6 122.9(11) . . ?
C8 O1 H1 109.5 . . ?
C16 O2 H2A 109.5 . . ?
C5 N1 Pt1 110.5(9) . . ?
C1 N1 Pt1 127.3(9) . . ?
C1 N1 C5 122.3(12) . . ?
C15 N3 Pt1 125.2(10) . . ?
C15 N3 C11 121.6(12) . . ?
C11 N3 Pt1 113.2(8) . . ?
N2 C6 C5 112.8(10) . . ?
N2 C6 C7 119.1(12) . . ?
C7 C6 C5 128.2(12) . . ?
N2 C10 C9 120.1(12) . . ?
N2 C10 C11 112.9(11) . . ?
C9 C10 C11 126.9(12) . . ?
N1 C5 C6 116.8(11) . . ?
N1 C5 C4 117.8(11) . . ?
C4 C5 C6 125.4(12) . . ?
N3 C15 H15 120.6 . . ?
N3 C15 C14 118.8(13) . . ?
C14 C15 H15 120.6 . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 120.9(13) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(13) . . ?
C3 C2 H2 120.0 . . ?
O1 C8 C7 116.9(10) . . ?
O1 C8 C9 122.0(12) . . ?
C7 C8 C9 121.0(11) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(12) . . ?
C8 C7 H7 120.3 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(13) . . ?
C13 C12 H12 120.1 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(12) . . ?
C3 C4 H4 120.0 . . ?
C10 C9 C8 117.4(12) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
N3 C11 C10 114.4(11) . . ?
N3 C11 C12 121.0(12) . . ?
C12 C11 C10 124.6(12) . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.3(13) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 C14 118.4(12) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C2 C3 C4 119.0(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?

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
Pt1 N2 C6 C5 -1.0(14) . . . . ?
Pt1 N2 C6 C7 179.2(8) . . . . ?
Pt1 N2 C10 C9 -179.3(9) . . . . ?
Pt1 N2 C10 C11 -1.8(14) . . . . ?
Pt1 N1 C5 C6 3.9(13) . . . . ?
Pt1 N1 C5 C4 -178.1(9) . . . . ?
Pt1 N1 C1 C2 180.0(10) . . . . ?
Pt1 N3 C15 C14 -179.7(9) . . . . ?
Pt1 N3 C11 C10 -0.4(13) . . . . ?
Pt1 N3 C11 C12 -178.3(9) . . . . ?
N2 C6 C5 N1 -2.1(15) . . . . ?
N2 C6 C5 C4 -180.0(11) . . . . ?
N2 C6 C7 C8 2.3(17) . . . . ?
N2 C10 C9 C8 -2.1(17) . . . . ?
N2 C10 C11 N3 1.4(15) . . . . ?
N2 C10 C11 C12 179.2(12) . . . . ?
O1 C8 C7 C6 179.4(11) . . . . ?
O1 C8 C9 C10 -179.7(11) . . . . ?
N1 C5 C4 C3 -0.7(18) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N3 C15 C14 C13 -0.1(19) . . . . ?
C6 N2 C10 C9 0.2(18) . . . . ?
C6 N2 C10 C11 177.6(11) . . . . ?
C6 C5 C4 C3 177.1(12) . . . . ?
C10 N2 C6 C5 179.6(10) . . . . ?
C10 N2 C6 C7 -0.2(18) . . . . ?
C5 N1 C1 C2 1.1(19) . . . . ?
C5 C6 C7 C8 -177.5(12) . . . . ?
C5 C4 C3 C2 -1.5(19) . . . . ?
C15 N3 C11 C10 -178.8(10) . . . . ?
C15 N3 C11 C12 3.3(18) . . . . ?
C15 C14 C13 C12 0(2) . . . . ?
C1 N1 C5 C6 -177.0(11) . . . . ?
C1 N1 C5 C4 0.9(18) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C7 C6 C5 N1 177.7(11) . . . . ?
C7 C6 C5 C4 0(2) . . . . ?
C7 C8 C9 C10 4.3(17) . . . . ?
C9 C10 C11 N3 178.6(11) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C9 C8 C7 C6 -4.4(18) . . . . ?
C11 N3 C15 C14 -1.5(17) . . . . ?
C11 C10 C9 C8 -179.1(11) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C13 C12 C11 N3 -3.4(19) . . . . ?
C13 C12 C11 C10 178.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
