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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jm-l67aaaa
_database_code_depnum_ccdc_archive 'CCDC 2015667'
loop_
_audit_author_name
_audit_author_address
m
;guangxi normal university
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H14 N8 Pt S4'
_chemical_formula_sum            'C12 H14 N8 Pt S4'
_chemical_formula_weight         593.64
_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'
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                   4.0079(3)
_cell_length_b                   17.0621(10)
_cell_length_c                   12.9516(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.180(5)
_cell_angle_gamma                90
_cell_volume                     882.06(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.0220
_cell_measurement_theta_min      3.9050
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    8.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  88.00   1.00    2.25    --   17.93  77.00 -60.00  100
  2  ω    -12.00  88.00   1.00    2.25    --   17.93  77.00 -30.00  100
  3  ω    -14.00  50.00   1.00    2.25    --  -19.72  77.00  60.00   64
  4  ω    -48.00  20.00   1.00    2.25    --  -19.72  77.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373949000
_diffrn_orient_matrix_UB_12      -0.0403222000
_diffrn_orient_matrix_UB_13      -0.0057631000
_diffrn_orient_matrix_UB_21      0.0897981000
_diffrn_orient_matrix_UB_22      -0.0000142000
_diffrn_orient_matrix_UB_23      0.0497608000
_diffrn_orient_matrix_UB_31      -0.1487086000
_diffrn_orient_matrix_UB_32      -0.0101248000
_diffrn_orient_matrix_UB_33      0.0226769000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1137
_reflns_number_total             1552
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.025
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C4(H4A), C2(H2)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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 0.000000 0.500000 1.000000 0.02728(17) Uani 1 2 d S . P . .
S2 S 0.7169(6) 0.52881(13) 1.35849(15) 0.0418(6) Uani 1 1 d . . . . .
S1 S -0.0236(6) 0.62969(11) 0.95235(15) 0.0415(6) Uani 1 1 d . . . . .
N3 N -0.3546(16) 0.5468(3) 0.7962(4) 0.0316(16) Uani 1 1 d . . . . .
N2 N 0.2628(17) 0.5152(3) 1.1394(5) 0.0284(15) Uani 1 1 d . . . . .
N4 N -0.3155(18) 0.6791(3) 0.7738(4) 0.0396(17) Uani 1 1 d . . . . .
H4 H -0.241555 0.723799 0.796568 0.047 Uiso 1 1 calc R U . . .
C3 C 0.547(2) 0.5977(4) 1.2726(5) 0.0312(18) Uani 1 1 d . . . . .
N1 N 0.6099(19) 0.6709(4) 1.3027(5) 0.0427(19) Uani 1 1 d . . . . .
C1 C 0.879(2) 0.6026(5) 1.4375(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 1.005253 0.594994 1.500606 0.055 Uiso 1 1 calc R U . . .
C4 C 0.357(2) 0.5835(5) 1.1751(5) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.295930 0.626886 1.134180 0.045 Uiso 1 1 calc R U . . .
C2 C 0.799(2) 0.6724(5) 1.3960(5) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.867430 0.719061 1.428379 0.051 Uiso 1 1 calc R U . . .
C5 C -0.249(2) 0.6152(4) 0.8322(5) 0.0328(19) Uani 1 1 d . . . . .
C6 C -0.508(3) 0.6756(5) 0.6730(6) 0.050(3) Uani 1 1 d . . . . .
H6A H -0.382783 0.647719 0.625033 0.076 Uiso 1 1 calc R U . . .
H6B H -0.552861 0.727858 0.647808 0.076 Uiso 1 1 calc R U . . .
H6C H -0.716245 0.649005 0.679641 0.076 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 S1 2.2968(19) . ?
Pt1 S1 2.2969(19) 3_567 ?
Pt1 N2 2.023(6) 3_567 ?
Pt1 N2 2.023(6) . ?
S2 C3 1.716(7) . ?
S2 C1 1.713(8) . ?
S1 C5 1.745(8) . ?
N3 N2 1.377(8) 3_567 ?
N3 C5 1.312(9) . ?
N2 C4 1.298(9) . ?
N4 H4 0.8600 . ?
N4 C5 1.341(9) . ?
N4 C6 1.457(9) . ?
C3 N1 1.325(9) . ?
C3 C4 1.435(9) . ?
N1 C2 1.367(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.334(10) . ?
C4 H4A 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.0 . 3_567 ?
N2 Pt1 S1 97.02(17) 3_567 3_567 ?
N2 Pt1 S1 97.02(17) . . ?
N2 Pt1 S1 82.98(17) 3_567 . ?
N2 Pt1 S1 82.98(17) . 3_567 ?
N2 Pt1 N2 180.0 3_567 . ?
C1 S2 C3 89.5(4) . . ?
C5 S1 Pt1 96.2(3) . . ?
C5 N3 N2 114.0(6) . 3_567 ?
N3 N2 Pt1 122.1(4) 3_567 . ?
C4 N2 Pt1 122.9(5) . . ?
C4 N2 N3 114.9(6) . 3_567 ?
C5 N4 H4 118.8 . . ?
C5 N4 C6 122.3(6) . . ?
C6 N4 H4 118.8 . . ?
N1 C3 S2 113.6(5) . . ?
N1 C3 C4 119.3(7) . . ?
C4 C3 S2 127.1(6) . . ?
C3 N1 C2 110.7(6) . . ?
S2 C1 H1 124.8 . . ?
C2 C1 S2 110.5(6) . . ?
C2 C1 H1 124.8 . . ?
N2 C4 C3 125.3(7) . . ?
N2 C4 H4A 117.3 . . ?
C3 C4 H4A 117.3 . . ?
N1 C2 H2 122.2 . . ?
C1 C2 N1 115.7(7) . . ?
C1 C2 H2 122.2 . . ?
N3 C5 S1 124.6(6) . . ?
N3 C5 N4 118.8(6) . . ?
N4 C5 S1 116.7(5) . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 S1 C5 N3 1.3(7) . . . . ?
Pt1 S1 C5 N4 -178.5(6) . . . . ?
Pt1 N2 C4 C3 -179.2(6) . . . . ?
S2 C3 N1 C2 0.2(9) . . . . ?
S2 C3 C4 N2 5.1(13) . . . . ?
S2 C1 C2 N1 0.3(10) . . . . ?
N3 N2 C4 C3 1.0(12) 3_567 . . . ?
N2 N3 C5 S1 -2.0(10) 3_567 . . . ?
N2 N3 C5 N4 177.7(7) 3_567 . . . ?
C3 S2 C1 C2 -0.1(7) . . . . ?
C3 N1 C2 C1 -0.3(11) . . . . ?
N1 C3 C4 N2 -176.1(8) . . . . ?
C1 S2 C3 N1 -0.1(7) . . . . ?
C1 S2 C3 C4 178.8(8) . . . . ?
C4 C3 N1 C2 -178.7(7) . . . . ?
C6 N4 C5 S1 -178.5(6) . . . . ?
C6 N4 C5 N3 1.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.789
_oxdiff_exptl_absorpt_empirical_full_min 0.559
####################################################################### 
# 
# 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_20211230-yf-jm-pt
_database_code_depnum_ccdc_archive 'CCDC 2015668'
loop_
_audit_author_name
_audit_author_address
'Ming Jiang'
;guangxi normal university
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 N8 Pt S4'
_chemical_formula_sum            'C14 H18 N8 Pt S4'
_chemical_formula_weight         621.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H48 N12 Pt2 S8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.8524(2)
_cell_length_b                   4.00670(10)
_cell_length_c                   27.1392(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.532(2)
_cell_angle_gamma                90
_cell_volume                     962.56(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      74.0970
_cell_measurement_theta_min      4.9880
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.030
_exptl_absorpt_coefficient_mu    17.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4408
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.258
_diffrn_reflns_theta_min         3.257
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    135.00 168.00   0.50    1.78    --  110.12  37.00  16.00   66
  2  ω     98.00 129.00   0.50    1.78    --  110.12  37.00  16.00   62
  3  ω    153.00 178.00   0.50    1.78    --  110.12  61.00 150.00   50
  4  ω     82.00 140.00   0.50    1.78    --  110.12  61.00 150.00  116
  5  ω     69.00 121.00   0.50    0.57    --   39.95 178.00 150.00  104
  6  ω    -36.00  37.00   0.50    0.57    --  -39.95  37.00  16.00  146
  7  ω    -71.00 -27.00   0.50    1.78    --  -94.50  61.00 120.00   88
  8  ω    -44.00 -17.00   0.50    1.78    --  -94.50  45.00 150.00   54
  9  ω    -49.00 -24.00   0.50    1.78    --  -94.50  45.00 120.00   50
 10  ω    -42.00 -17.00   0.50    1.78    --  -94.50  37.00  16.00   50
 11  ω    -44.00 -17.00   0.50    1.78    --  -94.50  45.00-150.00   54
 12  ω    -46.00 -18.00   0.50    1.78    --  -94.50  45.00-180.00   56
 13  ω   -121.00 -11.00   0.50    0.57    --  -39.95 -37.00-139.00  220
 14  ω   -171.00 -74.00   0.50    1.78    --  -94.50 -37.00-139.00  194
 15  ω     80.00 105.00   0.50    1.78    --  110.12 -77.00   0.00   50
 16  ω     38.00  65.00   0.50    1.78    --  110.12 -61.00 -60.00   54
 17  ω     36.00  68.00   0.50    1.78    --  110.12 -61.00 -90.00   64
 18  ω     75.00 106.00   0.50    1.78    --  110.12 -77.00-150.00   62
 19  ω     35.00  69.00   0.50    1.78    --  110.12 -61.00-180.00   68
 20  ω     43.00  71.00   0.50    1.78    --  110.12 -61.00-150.00   56
 21  ω     39.00  64.00   0.50    1.78    --  110.12 -61.00-120.00   50
 22  ω     61.00 106.00   0.50    1.78    --  110.12 -77.00 -90.00   90
 23  ω     35.00  60.00   0.50    1.78    --  110.12 -61.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0008606000
_diffrn_orient_matrix_UB_12      -0.0915107000
_diffrn_orient_matrix_UB_13      0.0551341000
_diffrn_orient_matrix_UB_21      0.1565133000
_diffrn_orient_matrix_UB_22      0.1624307000
_diffrn_orient_matrix_UB_23      0.0066295000
_diffrn_orient_matrix_UB_31      -0.0759291000
_diffrn_orient_matrix_UB_32      0.3364017000
_diffrn_orient_matrix_UB_33      0.0118224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1670
_reflns_number_total             1836
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.116
_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)+(0.0480P)²+0.3971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0778
_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:
 C00A(H00A), C00D(H00H), C00E(H00I)
2.b Idealised Me refined as rotating group:
 C00B(H00B,H00C,H00D), C00C(H00E,H00F,H00G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.500000 0.000000 0.500000 0.03360(12) Uani 1 2 d S . P . .
S002 S 0.26149(11) 0.2008(3) 0.51227(3) 0.0424(3) Uani 1 1 d . . . . .
S003 S 0.56529(13) 0.3654(3) 0.68595(4) 0.0470(3) Uani 1 1 d . . . . .
N004 N 0.5286(4) 0.1360(10) 0.57116(11) 0.0364(7) Uani 1 1 d . . . . .
N005 N 0.4169(4) 0.2891(10) 0.59752(11) 0.0388(8) Uani 1 1 d . . . . .
N006 N 0.1738(5) 0.4730(9) 0.59648(17) 0.0443(11) Uani 1 1 d . . . . .
N007 N 0.8202(5) 0.0959(14) 0.66513(16) 0.0530(9) Uani 1 1 d . . . . .
C008 C 0.2877(4) 0.3290(11) 0.57255(13) 0.0359(8) Uani 1 1 d . . . . .
C009 C 0.6875(5) 0.1702(12) 0.64604(14) 0.0425(10) Uani 1 1 d . . . . .
C00A C 0.6542(5) 0.0846(13) 0.59520(16) 0.0404(9) Uani 1 1 d . . . . .
H00A H 0.731237 -0.018780 0.577837 0.048 Uiso 1 1 calc R U . . .
C00B C 0.0289(6) 0.5347(13) 0.5723(2) 0.0485(13) Uani 1 1 d . . . . .
H00B H 0.039813 0.709885 0.548480 0.073 Uiso 1 1 calc R U . . .
H00C H -0.043964 0.599980 0.596463 0.073 Uiso 1 1 calc R U . . .
H00D H -0.004755 0.334848 0.556072 0.073 Uiso 1 1 calc R U . . .
C00C C 0.1941(7) 0.5948(16) 0.64640(19) 0.0547(12) Uani 1 1 d . . . . .
H00E H 0.212329 0.409918 0.668143 0.082 Uiso 1 1 calc R U . . .
H00F H 0.104572 0.710717 0.656448 0.082 Uiso 1 1 calc R U . . .
H00G H 0.278682 0.744545 0.647663 0.082 Uiso 1 1 calc R U . . .
C00D C 0.7022(6) 0.3440(16) 0.73071(16) 0.0565(13) Uani 1 1 d . . . . .
H00H H 0.691899 0.422531 0.762750 0.068 Uiso 1 1 calc R U . . .
C00E C 0.8266(6) 0.1976(15) 0.71291(17) 0.0571(13) Uani 1 1 d . . . . .
H00I H 0.912762 0.167234 0.732261 0.068 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
Pt01 S002 2.2867(10) . ?
Pt01 S002 2.2866(10) 3_656 ?
Pt01 N004 2.020(3) 3_656 ?
Pt01 N004 2.020(3) . ?
S002 C008 1.728(4) . ?
S003 C009 1.725(4) . ?
S003 C00D 1.710(5) . ?
N004 N005 1.371(5) . ?
N004 C00A 1.300(6) . ?
N005 C008 1.333(5) . ?
N006 C008 1.335(6) . ?
N006 C00B 1.457(7) . ?
N006 C00C 1.450(7) . ?
N007 C009 1.314(6) . ?
N007 C00E 1.360(6) . ?
C009 C00A 1.450(6) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9600 . ?
C00B H00C 0.9600 . ?
C00B H00D 0.9600 . ?
C00C H00E 0.9600 . ?
C00C H00F 0.9600 . ?
C00C H00G 0.9600 . ?
C00D H00H 0.9300 . ?
C00D C00E 1.342(8) . ?
C00E H00I 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S002 Pt01 S002 180.0 3_656 . ?
N004 Pt01 S002 82.75(10) 3_656 3_656 ?
N004 Pt01 S002 97.25(10) . 3_656 ?
N004 Pt01 S002 82.75(10) . . ?
N004 Pt01 S002 97.25(10) 3_656 . ?
N004 Pt01 N004 180.0 3_656 . ?
C008 S002 Pt01 97.25(13) . . ?
C00D S003 C009 88.8(2) . . ?
N005 N004 Pt01 122.3(2) . . ?
C00A N004 Pt01 122.4(3) . . ?
C00A N004 N005 115.3(3) . . ?
C008 N005 N004 114.1(3) . . ?
C008 N006 C00B 121.3(4) . . ?
C008 N006 C00C 120.8(4) . . ?
C00C N006 C00B 117.7(4) . . ?
C009 N007 C00E 109.7(4) . . ?
N005 C008 S002 123.5(3) . . ?
N005 C008 N006 116.9(4) . . ?
N006 C008 S002 119.6(3) . . ?
N007 C009 S003 114.8(3) . . ?
N007 C009 C00A 119.7(4) . . ?
C00A C009 S003 125.6(3) . . ?
N004 C00A C009 127.3(4) . . ?
N004 C00A H00A 116.4 . . ?
C009 C00A H00A 116.4 . . ?
N006 C00B H00B 109.5 . . ?
N006 C00B H00C 109.5 . . ?
N006 C00B H00D 109.5 . . ?
H00B C00B H00C 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
N006 C00C H00E 109.5 . . ?
N006 C00C H00F 109.5 . . ?
N006 C00C H00G 109.5 . . ?
H00E C00C H00F 109.5 . . ?
H00E C00C H00G 109.5 . . ?
H00F C00C H00G 109.5 . . ?
S003 C00D H00H 124.9 . . ?
C00E C00D S003 110.2(3) . . ?
C00E C00D H00H 124.9 . . ?
N007 C00E H00I 121.7 . . ?
C00D C00E N007 116.6(4) . . ?
C00D C00E H00I 121.7 . . ?

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
Pt01 S002 C008 N005 -1.5(4) . . . . ?
Pt01 S002 C008 N006 179.3(3) . . . . ?
Pt01 N004 N005 C008 2.1(5) . . . . ?
Pt01 N004 C00A C009 -179.9(4) . . . . ?
S003 C009 C00A N004 -0.5(8) . . . . ?
S003 C00D C00E N007 -0.6(7) . . . . ?
N004 N005 C008 S002 0.0(6) . . . . ?
N004 N005 C008 N006 179.2(4) . . . . ?
N005 N004 C00A C009 0.1(7) . . . . ?
N007 C009 C00A N004 179.0(5) . . . . ?
C009 S003 C00D C00E 0.3(5) . . . . ?
C009 N007 C00E C00D 0.6(8) . . . . ?
C00A N004 N005 C008 -177.9(4) . . . . ?
C00B N006 C008 S002 -2.0(6) . . . . ?
C00B N006 C008 N005 178.7(4) . . . . ?
C00C N006 C008 S002 -177.6(4) . . . . ?
C00C N006 C008 N005 3.2(7) . . . . ?
C00D S003 C009 N007 0.0(5) . . . . ?
C00D S003 C009 C00A 179.5(5) . . . . ?
C00E N007 C009 S003 -0.3(6) . . . . ?
C00E N007 C009 C00A -179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.597
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_20220104-yf-jm-l90
_database_code_depnum_ccdc_archive 'CCDC 2015671'
loop_
_audit_author_name
_audit_author_address
'Ming Jiang'
;guangxi normal university
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 N8 Pt S4'
_chemical_formula_sum            'C18 H26 N8 Pt S4'
_chemical_formula_weight         677.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H52 N12 Pt2 S8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.62910(10)
_cell_length_b                   8.75510(10)
_cell_length_c                   14.4580(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1320(10)
_cell_angle_gamma                90
_cell_volume                     1218.63(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    294.45(10)
_cell_measurement_theta_max      75.2870
_cell_measurement_theta_min      5.4370
_shelx_estimated_absorpt_T_max   0.210
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    14.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6679
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         5.909
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.45(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 140.00   0.50    0.54    --  109.26  63.00   6.00   74
  2  ω    144.00 172.00   0.50    0.54    --  109.26  63.00   6.00   56
  3  ω     87.00 177.00   0.50    0.54    --  109.26  30.00-120.00  180
  4  ω     96.00 159.00   0.50    0.54    --  109.26  30.00 -60.00  126
  5  ω     72.00 105.00   0.50    0.54    --  109.26 -94.00 -30.00   66
  6  ω     36.00  71.00   0.50    0.54    --  109.26 -63.00-129.00   70
  7  ω     37.00  69.00   0.50    0.54    --  109.26 -77.00-180.00   64
  8  ω     49.00 108.00   0.50    0.54    --  109.26-125.00 -90.00  118
  9  ω     40.00  66.00   0.50    0.54    --  109.26 -61.00   0.00   52
 10  ω     36.00  98.00   0.50    0.54    --  109.26-125.00  90.00  124
 11  ω     39.00 106.00   0.50    0.54    --  109.26 -77.00 120.00  134
 12  ω     39.00  71.00   0.50    0.54    --  109.26 -61.00  60.00   64
 13  ω    106.00 132.00   0.50    0.54    --  109.26 125.00-120.00   52
 14  ω    150.00 175.00   0.50    0.54    --  109.26 125.00-120.00   50
 15  ω    -30.00  22.00   0.50    0.20    --   43.18 -63.00-129.00  104
 16  ω    -25.00  26.00   0.50    0.20    --  -43.18  63.00   6.00  102
 17  ω    -22.00  36.00   0.50    0.20    --  -43.18  19.00 150.00  116
 18  ω    -45.00  10.00   0.50    0.20    --  -43.18  77.00 150.00  110
 19  ω    -70.00 -45.00   0.50    0.54    --  -90.25  63.00   6.00   50
 20  ω    -50.00 -24.00   0.50    0.54    --  -90.25  45.00 120.00   52
 21  ω   -163.00 -69.00   0.50    0.54    --  -90.25 -63.00-129.00  188
 22  ω   -113.00 -26.00   0.50    0.20    --  -43.18 -63.00-129.00  174
 23  ω    -51.00 -26.00   0.50    0.54    --  -90.25  45.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239531000
_diffrn_orient_matrix_UB_12      -0.1622825000
_diffrn_orient_matrix_UB_13      0.0376980000
_diffrn_orient_matrix_UB_21      -0.1220975000
_diffrn_orient_matrix_UB_22      -0.0214671000
_diffrn_orient_matrix_UB_23      -0.0692637000
_diffrn_orient_matrix_UB_31      0.1005637000
_diffrn_orient_matrix_UB_32      -0.0646217000
_diffrn_orient_matrix_UB_33      -0.0717052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1944
_reflns_number_total             2099
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.604
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.030
_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)+(0.0785P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N006(H006), C009(H009), C00D(H00D), C00F(H00H)
2.b Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C00E(H00E,H00F,H00G), C00G(H00I,H00J,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.500000 0.000000 0.500000 0.02462(16) Uani 1 2 d S . P . .
S002 S 0.58180(9) 0.06229(10) 0.35797(6) 0.0398(3) Uani 1 1 d . . . . .
S003 S 0.26312(12) 0.54702(16) 0.48300(8) 0.0497(3) Uani 1 1 d . . . . .
N004 N 0.4071(3) 0.2898(3) 0.40601(18) 0.0320(6) Uani 1 1 d . . . . .
N005 N 0.3938(2) 0.1977(3) 0.48259(17) 0.0285(6) Uani 1 1 d . . . . .
N006 N 0.5070(3) 0.3016(4) 0.26147(19) 0.0389(7) Uani 1 1 d . . . . .
H006 H 0.563382 0.257589 0.224540 0.047 Uiso 1 1 calc R U . . .
N007 N 0.1484(4) 0.4079(5) 0.6178(3) 0.0456(11) Uani 1 1 d . . . . .
C008 C 0.4899(3) 0.2333(4) 0.3431(2) 0.0307(7) Uani 1 1 d . . . . .
C009 C 0.3095(3) 0.2457(4) 0.5450(2) 0.0341(7) Uani 1 1 d . . . . .
H009 H 0.294618 0.178507 0.593630 0.041 Uiso 1 1 calc R U . . .
C00A C 0.4406(4) 0.4441(5) 0.2266(3) 0.0368(8) Uani 1 1 d . . . . .
C00B C 0.2357(4) 0.3882(4) 0.5497(2) 0.0354(8) Uani 1 1 d . . . . .
C00C C 0.4933(4) 0.5790(5) 0.2846(3) 0.0500(10) Uani 1 1 d . . . . .
H00A H 0.478123 0.558923 0.348856 0.075 Uiso 1 1 calc R U . . .
H00B H 0.444151 0.669886 0.266371 0.075 Uiso 1 1 calc R U . . .
H00C H 0.590864 0.592959 0.274864 0.075 Uiso 1 1 calc R U . . .
C00D C 0.1002(6) 0.5540(9) 0.6179(4) 0.0548(15) Uani 1 1 d . . . . .
H00D H 0.036153 0.588094 0.660617 0.066 Uiso 1 1 calc R U . . .
C00E C 0.4909(7) 0.4613(8) 0.1270(4) 0.0577(13) Uani 1 1 d . . . . .
H00E H 0.588822 0.482176 0.127923 0.087 Uiso 1 1 calc R U . . .
H00F H 0.442241 0.544110 0.097294 0.087 Uiso 1 1 calc R U . . .
H00G H 0.473150 0.368443 0.093521 0.087 Uiso 1 1 calc R U . . .
C00F C 0.1523(6) 0.6478(5) 0.5510(3) 0.0585(12) Uani 1 1 d . . . . .
H00H H 0.130704 0.750689 0.543679 0.070 Uiso 1 1 calc R U . . .
C00G C 0.2830(4) 0.4325(6) 0.2277(3) 0.0563(12) Uani 1 1 d . . . . .
H00I H 0.253085 0.348972 0.189234 0.084 Uiso 1 1 calc R U . . .
H00J H 0.243007 0.525807 0.204757 0.084 Uiso 1 1 calc R U . . .
H00K H 0.253608 0.415349 0.289944 0.084 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
Pt01 S002 2.2800(8) 3_656 ?
Pt01 S002 2.2800(8) . ?
Pt01 N005 2.024(3) . ?
Pt01 N005 2.024(3) 3_656 ?
S002 C008 1.750(3) . ?
S003 C00B 1.715(4) . ?
S003 C00F 1.710(4) . ?
N004 N005 1.377(4) . ?
N004 C008 1.318(4) . ?
N005 C009 1.295(4) . ?
N006 H006 0.8600 . ?
N006 C008 1.336(4) . ?
N006 C00A 1.486(5) . ?
N007 C00B 1.319(6) . ?
N007 C00D 1.361(8) . ?
C009 H009 0.9300 . ?
C009 C00B 1.438(5) . ?
C00A C00C 1.529(6) . ?
C00A C00E 1.536(7) . ?
C00A C00G 1.521(5) . ?
C00C H00A 0.9600 . ?
C00C H00B 0.9600 . ?
C00C H00C 0.9600 . ?
C00D H00D 0.9300 . ?
C00D C00F 1.372(8) . ?
C00E H00E 0.9600 . ?
C00E H00F 0.9600 . ?
C00E H00G 0.9600 . ?
C00F H00H 0.9300 . ?
C00G H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00G H00K 0.9600 . ?

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
S002 Pt01 S002 180.0 3_656 . ?
N005 Pt01 S002 82.31(7) . . ?
N005 Pt01 S002 82.31(7) 3_656 3_656 ?
N005 Pt01 S002 97.69(7) 3_656 . ?
N005 Pt01 S002 97.69(7) . 3_656 ?
N005 Pt01 N005 180.00(8) . 3_656 ?
C008 S002 Pt01 97.60(11) . . ?
C00F S003 C00B 89.5(2) . . ?
C008 N004 N005 113.7(2) . . ?
N004 N005 Pt01 123.07(19) . . ?
C009 N005 Pt01 120.8(2) . . ?
C009 N005 N004 116.1(3) . . ?
C008 N006 H006 116.0 . . ?
C008 N006 C00A 128.0(3) . . ?
C00A N006 H006 116.0 . . ?
C00B N007 C00D 110.3(4) . . ?
N004 C008 S002 123.2(2) . . ?
N004 C008 N006 121.9(3) . . ?
N006 C008 S002 114.9(2) . . ?
N005 C009 H009 115.4 . . ?
N005 C009 C00B 129.1(3) . . ?
C00B C009 H009 115.4 . . ?
N006 C00A C00C 109.1(3) . . ?
N006 C00A C00E 105.0(4) . . ?
N006 C00A C00G 111.3(3) . . ?
C00C C00A C00E 109.3(4) . . ?
C00G C00A C00C 111.5(4) . . ?
C00G C00A C00E 110.5(4) . . ?
N007 C00B S003 114.9(3) . . ?
N007 C00B C009 118.1(4) . . ?
C009 C00B S003 126.5(3) . . ?
C00A C00C H00A 109.5 . . ?
C00A C00C H00B 109.5 . . ?
C00A C00C H00C 109.5 . . ?
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
N007 C00D H00D 122.2 . . ?
N007 C00D C00F 115.6(4) . . ?
C00F C00D H00D 122.2 . . ?
C00A C00E H00E 109.5 . . ?
C00A C00E H00F 109.5 . . ?
C00A C00E H00G 109.5 . . ?
H00E C00E H00F 109.5 . . ?
H00E C00E H00G 109.5 . . ?
H00F C00E H00G 109.5 . . ?
S003 C00F H00H 125.1 . . ?
C00D C00F S003 109.8(4) . . ?
C00D C00F H00H 125.1 . . ?
C00A C00G H00I 109.5 . . ?
C00A C00G H00J 109.5 . . ?
C00A C00G H00K 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00I C00G H00K 109.5 . . ?
H00J C00G H00K 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
Pt01 S002 C008 N004 1.8(3) . . . . ?
Pt01 S002 C008 N006 -176.6(2) . . . . ?
Pt01 N005 C009 C00B 173.4(3) . . . . ?
N004 N005 C009 C00B -5.7(5) . . . . ?
N005 N004 C008 S002 -3.3(4) . . . . ?
N005 N004 C008 N006 175.0(3) . . . . ?
N005 C009 C00B S003 -12.1(6) . . . . ?
N005 C009 C00B N007 175.9(4) . . . . ?
N007 C00D C00F S003 1.6(7) . . . . ?
C008 N004 N005 Pt01 3.3(4) . . . . ?
C008 N004 N005 C009 -177.6(3) . . . . ?
C008 N006 C00A C00C 66.7(5) . . . . ?
C008 N006 C00A C00E -176.2(4) . . . . ?
C008 N006 C00A C00G -56.7(5) . . . . ?
C00A N006 C008 S002 177.9(3) . . . . ?
C00A N006 C008 N004 -0.5(6) . . . . ?
C00B S003 C00F C00D -1.3(4) . . . . ?
C00B N007 C00D C00F -1.1(7) . . . . ?
C00D N007 C00B S003 0.1(5) . . . . ?
C00D N007 C00B C009 173.0(4) . . . . ?
C00F S003 C00B N007 0.7(3) . . . . ?
C00F S003 C00B C009 -171.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.665
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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_20220104-yf-jm-l71
_database_code_depnum_ccdc_archive 'CCDC 2015669'
loop_
_audit_author_name
_audit_author_address
'Ming Jiang'
;guangxi normal university
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N8 Pt S4'
_chemical_formula_sum            'C22 H18 N8 Pt S4'
_chemical_formula_weight         717.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H40 N16 Pt2 S8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.35800(10)
_cell_length_b                   9.46980(10)
_cell_length_c                   16.0146(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.0950(10)
_cell_angle_gamma                90
_cell_volume                     1251.60(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    294.47(10)
_cell_measurement_theta_max      75.4600
_cell_measurement_theta_min      5.4280
_shelx_estimated_absorpt_T_max   0.143
_shelx_estimated_absorpt_T_min   0.113
_exptl_absorpt_coefficient_mu    13.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7942
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.717
_diffrn_reflns_theta_min         5.445
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.47(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00 100.00   0.50    0.19    --   43.18  77.00-170.00   98
  2  ω     83.00 112.00   0.50    0.48    --  109.26  77.00-170.00   58
  3  ω    102.00 160.00   0.50    0.48    --  109.26  45.00 -90.00  116
  4  ω    103.00 169.00   0.50    0.48    --  109.26  30.00  30.00  132
  5  ω    -16.00  10.00   0.50    0.19    --   43.18 -77.00  63.00   52
  6  ω     38.00  68.00   0.50    0.48    --  109.26 -77.00  63.00   60
  7  ω     72.00  98.00   0.50    0.48    --  109.26 -77.00  63.00   52
  8  ω     35.00  61.00   0.50    0.48    --  109.26 -61.00  30.00   52
  9  ω     35.00  70.00   0.50    0.48    --  109.26 -77.00 -30.00   70
 10  ω     73.00 105.00   0.50    0.48    --  109.26 -77.00 -30.00   64
 11  ω     40.00  71.00   0.50    0.48    --  109.26 -61.00 -90.00   62
 12  ω     35.00  68.00   0.50    0.48    --  109.26 -61.00-150.00   66
 13  ω    -27.00  37.00   0.50    0.19    --  -43.18  19.00-180.00  128
 14  ω     53.00 105.00   0.50    0.48    --  109.26 -94.00-180.00  104
 15  ω    -33.00  -8.00   0.50    0.19    --  -43.18  77.00-170.00   50
 16  ω    -72.00 -43.00   0.50    0.19    --  -43.18  77.00-170.00   58
 17  ω    -85.00 -60.00   0.50    0.48    --  -90.25  77.00-170.00   50
 18  ω    -49.00 -24.00   0.50    0.48    --  -90.25  45.00 -60.00   50
 19  ω    -48.00 -18.00   0.50    0.48    --  -90.25  45.00 -30.00   60
 20  ω    -42.00 -15.00   0.50    0.48    --  -90.25  45.00  30.00   54
 21  ω    -42.00 -16.00   0.50    0.48    --  -90.25  45.00  60.00   52
 22  ω    -67.00 -17.00   0.50    0.48    --  -90.25  61.00 120.00  100
 23  ω    -40.00 -15.00   0.50    0.48    --  -90.25  45.00 150.00   50
 24  ω    -48.00 -14.00   0.50    0.48    --  -90.25  45.00 120.00   68
 25  ω   -110.00 -73.00   0.50    0.19    --  -43.18 -77.00  63.00   74
 26  ω   -128.00-102.00   0.50    0.48    --  -90.25 -94.00 120.00   52
 27  ω   -149.00-108.00   0.50    0.48    --  -90.25 -77.00  63.00   82
 28  ω   -159.00 -95.00   0.50    0.48    --  -90.25 -94.00-150.00  128
 29  ω    -82.00 -25.00   0.50    0.19    --  -43.18 125.00-120.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1741359000
_diffrn_orient_matrix_UB_12      0.0049201000
_diffrn_orient_matrix_UB_13      0.0487692000
_diffrn_orient_matrix_UB_21      0.0479784000
_diffrn_orient_matrix_UB_22      0.1040437000
_diffrn_orient_matrix_UB_23      -0.0656445000
_diffrn_orient_matrix_UB_31      -0.0468768000
_diffrn_orient_matrix_UB_32      0.1250108000
_diffrn_orient_matrix_UB_33      0.0529460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2222
_reflns_number_total             2449
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.104
_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)+(0.0322P)²+0.7136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.500000 0.000000 0.500000 0.03185(9) Uani 1 2 d S . P . .
S002 S 0.27356(14) 0.52376(10) 0.52336(7) 0.0522(2) Uani 1 1 d . . . . .
S003 S 0.60584(14) 0.03412(11) 0.63869(6) 0.0531(2) Uani 1 1 d . . . . .
N004 N 0.4088(3) 0.1954(3) 0.51191(14) 0.0345(5) Uani 1 1 d . . . . .
N005 N 0.4339(3) 0.2696(3) 0.58711(15) 0.0358(5) Uani 1 1 d . . . . .
N006 N 0.1615(4) 0.4376(4) 0.37437(19) 0.0518(8) Uani 1 1 d . . . . .
N007 N 0.5428(4) 0.2492(3) 0.72911(16) 0.0457(6) Uani 1 1 d . . . . .
H007 H 0.601130 0.198133 0.766604 0.055 Uiso 1 1 calc R U . . .
C008 C 0.5194(4) 0.1982(3) 0.64920(18) 0.0372(6) Uani 1 1 d . . . . .
C009 C 0.3205(4) 0.2586(3) 0.44941(18) 0.0400(7) Uani 1 1 d . . . . .
H009 H 0.299519 0.206827 0.399519 0.048 Uiso 1 1 calc R U . . .
C00A C 0.2503(4) 0.3970(3) 0.44600(19) 0.0395(7) Uani 1 1 d . . . . .
C00B C 0.4874(6) 0.5025(3) 0.7158(3) 0.0518(11) Uani 1 1 d . . . . .
H00B H 0.529656 0.505402 0.665509 0.062 Uiso 1 1 calc R U . . .
C00C C 0.1611(5) 0.6372(4) 0.4551(3) 0.0636(11) Uani 1 1 d . . . . .
H00C H 0.136428 0.729720 0.467853 0.076 Uiso 1 1 calc R U . . .
C00D C 0.4294(5) 0.6250(5) 0.7479(3) 0.0635(11) Uani 1 1 d . . . . .
H00D H 0.429857 0.709324 0.718235 0.076 Uiso 1 1 calc R U . . .
C00E C 0.4825(4) 0.3769(4) 0.7583(2) 0.0421(7) Uani 1 1 d . . . . .
C00F C 0.4248(5) 0.3739(5) 0.8348(3) 0.0598(10) Uani 1 1 d . . . . .
H00F H 0.423034 0.289473 0.864348 0.072 Uiso 1 1 calc R U . . .
C00G C 0.1132(6) 0.5735(5) 0.3802(3) 0.0627(11) Uani 1 1 d . . . . .
H00G H 0.050731 0.619773 0.335194 0.075 Uiso 1 1 calc R U . . .
C00H C 0.3699(8) 0.4972(5) 0.8671(4) 0.0770(18) Uani 1 1 d . . . . .
H00H H 0.331795 0.495537 0.918562 0.092 Uiso 1 1 calc R U . . .
C00I C 0.3712(5) 0.6219(5) 0.8235(3) 0.0717(13) Uani 1 1 d . . . . .
H00I H 0.332795 0.704159 0.845068 0.086 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
Pt01 S003 2.2800(9) 3_656 ?
Pt01 S003 2.2801(9) . ?
Pt01 N004 2.022(2) . ?
Pt01 N004 2.022(2) 3_656 ?
S002 C00A 1.714(3) . ?
S002 C00C 1.705(4) . ?
S003 C008 1.733(3) . ?
N004 N005 1.381(3) . ?
N004 C009 1.293(4) . ?
N005 C008 1.316(4) . ?
N006 C00A 1.321(4) . ?
N006 C00G 1.356(6) . ?
N007 H007 0.8600 . ?
N007 C008 1.353(4) . ?
N007 C00E 1.418(4) . ?
C009 H009 0.9300 . ?
C009 C00A 1.434(4) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.386(5) . ?
C00B C00E 1.374(5) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.347(6) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.374(7) . ?
C00E C00F 1.386(5) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.384(6) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00I 1.373(7) . ?
C00I H00I 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S003 Pt01 S003 180.0 3_656 . ?
N004 Pt01 S003 82.67(7) . . ?
N004 Pt01 S003 82.67(7) 3_656 3_656 ?
N004 Pt01 S003 97.33(7) . 3_656 ?
N004 Pt01 S003 97.33(7) 3_656 . ?
N004 Pt01 N004 180.0 . 3_656 ?
C00C S002 C00A 89.43(19) . . ?
C008 S003 Pt01 96.79(10) . . ?
N005 N004 Pt01 122.69(17) . . ?
C009 N004 Pt01 121.9(2) . . ?
C009 N004 N005 115.4(2) . . ?
C008 N005 N004 112.8(2) . . ?
C00A N006 C00G 110.4(3) . . ?
C008 N007 H007 116.2 . . ?
C008 N007 C00E 127.6(3) . . ?
C00E N007 H007 116.2 . . ?
N005 C008 S003 124.9(2) . . ?
N005 C008 N007 120.8(3) . . ?
N007 C008 S003 114.3(2) . . ?
N004 C009 H009 115.4 . . ?
N004 C009 C00A 129.3(3) . . ?
C00A C009 H009 115.4 . . ?
N006 C00A S002 114.1(3) . . ?
N006 C00A C009 118.0(3) . . ?
C009 C00A S002 127.9(2) . . ?
C00D C00B H00B 120.0 . . ?
C00E C00B H00B 120.0 . . ?
C00E C00B C00D 120.0(5) . . ?
S002 C00C H00C 124.9 . . ?
C00G C00C S002 110.2(3) . . ?
C00G C00C H00C 124.9 . . ?
C00B C00D H00D 119.9 . . ?
C00I C00D C00B 120.1(5) . . ?
C00I C00D H00D 119.9 . . ?
C00B C00E N007 122.3(3) . . ?
C00B C00E C00F 119.8(4) . . ?
C00F C00E N007 117.7(4) . . ?
C00E C00F H00F 120.2 . . ?
C00H C00F C00E 119.6(5) . . ?
C00H C00F H00F 120.2 . . ?
N006 C00G H00G 122.1 . . ?
C00C C00G N006 115.9(3) . . ?
C00C C00G H00G 122.1 . . ?
C00F C00H H00H 119.8 . . ?
C00I C00H C00F 120.4(5) . . ?
C00I C00H H00H 119.8 . . ?
C00D C00I H00I 120.0 . . ?
C00H C00I C00D 119.9(4) . . ?
C00H C00I H00I 120.0 . . ?

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
Pt01 S003 C008 N005 -4.8(3) . . . . ?
Pt01 S003 C008 N007 173.6(2) . . . . ?
Pt01 N004 N005 C008 -1.4(3) . . . . ?
Pt01 N004 C009 C00A -178.2(3) . . . . ?
S002 C00C C00G N006 0.2(6) . . . . ?
N004 N005 C008 S003 4.5(4) . . . . ?
N004 N005 C008 N007 -173.8(3) . . . . ?
N004 C009 C00A S002 4.1(6) . . . . ?
N004 C009 C00A N006 -178.9(3) . . . . ?
N005 N004 C009 C00A 2.8(5) . . . . ?
N007 C00E C00F C00H 177.8(4) . . . . ?
C008 N007 C00E C00B -44.8(5) . . . . ?
C008 N007 C00E C00F 138.6(4) . . . . ?
C009 N004 N005 C008 177.6(3) . . . . ?
C00A S002 C00C C00G 0.4(4) . . . . ?
C00A N006 C00G C00C -0.9(6) . . . . ?
C00B C00D C00I C00H -0.3(7) . . . . ?
C00B C00E C00F C00H 1.2(7) . . . . ?
C00C S002 C00A N006 -1.0(3) . . . . ?
C00C S002 C00A C009 176.1(4) . . . . ?
C00D C00B C00E N007 -178.8(4) . . . . ?
C00D C00B C00E C00F -2.3(6) . . . . ?
C00E N007 C008 S003 -177.4(3) . . . . ?
C00E N007 C008 N005 1.0(5) . . . . ?
C00E C00B C00D C00I 1.9(7) . . . . ?
C00E C00F C00H C00I 0.4(9) . . . . ?
C00F C00H C00I C00D -0.9(9) . . . . ?
C00G N006 C00A S002 1.2(4) . . . . ?
C00G N006 C00A C009 -176.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.156
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# 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_jm-104-1aaaa
_database_code_depnum_ccdc_archive 'CCDC 2015666'
loop_
_audit_author_name
_audit_author_address
'Ming Jiang'
;guangxi normal university
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 N8 Pt S4, 2(C H4 O)'
_chemical_formula_sum            'C12 H18 N8 O2 Pt S4'
_chemical_formula_weight         629.67
_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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   12.0032(7)
_cell_length_b                   9.1694(4)
_cell_length_c                   19.1587(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2108.65(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.6490
_cell_measurement_theta_min      3.4710
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    7.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.395
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  94.00   1.00    7.50    --   17.77-178.00-150.00   60
  2  ω    -51.00  38.00   1.00    7.50    --   17.77 -57.00-150.00   89
  3  ω    -90.00  10.00   1.00    7.50    --  -19.80 -77.00   0.00  100
  4  ω    -93.00 -29.00   1.00    7.50    --  -19.80 -19.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078216000
_diffrn_orient_matrix_UB_12      0.0766979000
_diffrn_orient_matrix_UB_13      -0.0000748000
_diffrn_orient_matrix_UB_21      -0.0215015000
_diffrn_orient_matrix_UB_22      -0.0035599000
_diffrn_orient_matrix_UB_23      0.0344288000
_diffrn_orient_matrix_UB_31      0.0544843000
_diffrn_orient_matrix_UB_32      0.0095506000
_diffrn_orient_matrix_UB_33      0.0135890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1145
_reflns_number_total             1852
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.171
_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)+(0.0161P)²+14.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.500000 0.000000 0.500000 0.03224(18) Uani 1 2 d S . P . .
S2 S 0.6605(2) 0.5296(3) 0.46254(15) 0.0443(7) Uani 1 1 d . . . . .
N1 N 0.5340(7) 0.4951(9) 0.3566(4) 0.046(2) Uani 1 1 d . . . . .
S1 S 0.4088(2) -0.0308(3) 0.39619(14) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.6346(7) 0.2662(9) 0.5249(4) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.6458(10) 0.6698(11) 0.4047(6) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.681442 0.759553 0.408293 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5331(8) 0.2800(10) 0.4263(5) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.485562 0.238258 0.393565 0.042 Uiso 1 1 calc R U . . .
N4 N 0.7218(7) 0.2555(10) 0.6293(5) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.762077 0.187489 0.648233 0.066 Uiso 1 1 d R U . . .
H4B H 0.766457 0.317819 0.609583 0.066 Uiso 1 1 d R U . . .
C1 C 0.6524(8) 0.1946(10) 0.5822(6) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.5602(7) 0.2008(8) 0.4801(4) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.5710(8) 0.4284(10) 0.4129(5) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.5754(10) 0.6323(11) 0.3531(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.556432 0.696440 0.317441 0.064 Uiso 1 1 calc R U . . .
O1 O 0.8566(8) 0.3932(9) 0.2281(5) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.903444 0.429974 0.202411 0.110 Uiso 1 1 calc R U . . .
C6 C 0.8223(12) 0.4953(16) 0.2772(7) 0.093(5) Uani 1 1 d . . . . .
H6A H 0.861605 0.479538 0.320231 0.140 Uiso 1 1 calc R U . . .
H6B H 0.743701 0.485311 0.285141 0.140 Uiso 1 1 calc R U . . .
H6C H 0.837917 0.591726 0.260296 0.140 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 S1 2.288(3) . ?
Pt1 S1 2.288(3) 5_656 ?
Pt1 N2 2.015(8) . ?
Pt1 N2 2.015(8) 5_656 ?
S2 C5 1.707(11) . ?
S2 C3 1.709(10) . ?
N1 C3 1.318(12) . ?
N1 C4 1.355(13) . ?
S1 C1 1.722(10) 5_656 ?
N3 C1 1.297(12) . ?
N3 N2 1.376(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.344(15) . ?
C2 H2 0.9300 . ?
C2 N2 1.302(11) . ?
C2 C3 1.457(12) . ?
N4 H4A 0.8681 . ?
N4 H4B 0.8698 . ?
N4 C1 1.350(12) . ?
C4 H4 0.9300 . ?
O1 H1 0.8200 . ?
O1 C6 1.390(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.0 5_656 . ?
N2 Pt1 S1 96.9(2) . . ?
N2 Pt1 S1 96.9(2) 5_656 5_656 ?
N2 Pt1 S1 83.1(2) . 5_656 ?
N2 Pt1 S1 83.1(2) 5_656 . ?
N2 Pt1 N2 180.0 5_656 . ?
C5 S2 C3 89.0(5) . . ?
C3 N1 C4 110.3(9) . . ?
C1 S1 Pt1 95.9(4) 5_656 . ?
C1 N3 N2 114.5(8) . . ?
S2 C5 H5 124.8 . . ?
C4 C5 S2 110.5(8) . . ?
C4 C5 H5 124.8 . . ?
N2 C2 H2 117.2 . . ?
N2 C2 C3 125.6(9) . . ?
C3 C2 H2 117.2 . . ?
H4A N4 H4B 108.1 . . ?
C1 N4 H4A 109.0 . . ?
C1 N4 H4B 111.2 . . ?
N3 C1 S1 125.1(8) . 5_656 ?
N3 C1 N4 117.3(9) . . ?
N4 C1 S1 117.6(8) . 5_656 ?
N3 N2 Pt1 120.8(6) . . ?
C2 N2 Pt1 124.8(7) . . ?
C2 N2 N3 114.4(8) . . ?
N1 C3 S2 114.6(7) . . ?
N1 C3 C2 118.2(9) . . ?
C2 C3 S2 127.3(8) . . ?
N1 C4 H4 122.2 . . ?
C5 C4 N1 115.6(10) . . ?
C5 C4 H4 122.2 . . ?
C6 O1 H1 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
S2 C5 C4 N1 -1.3(13) . . . . ?
C5 S2 C3 N1 0.7(8) . . . . ?
C5 S2 C3 C2 -179.6(9) . . . . ?
C1 N3 N2 Pt1 -6.4(11) . . . . ?
C1 N3 N2 C2 172.9(9) . . . . ?
N2 N3 C1 S1 0.1(13) . . . 5_656 ?
N2 N3 C1 N4 -177.9(8) . . . . ?
N2 C2 C3 S2 1.7(15) . . . . ?
N2 C2 C3 N1 -178.6(9) . . . . ?
C3 S2 C5 C4 0.3(9) . . . . ?
C3 N1 C4 C5 1.9(14) . . . . ?
C3 C2 N2 Pt1 176.5(7) . . . . ?
C3 C2 N2 N3 -2.8(13) . . . . ?
C4 N1 C3 S2 -1.6(11) . . . . ?
C4 N1 C3 C2 178.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.213
_oxdiff_exptl_absorpt_empirical_full_min 0.498
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2015670'
loop_
_audit_author_name
_audit_author_address
'Ming Jiang'
;guangxi normal university
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N4 Pt0.5 S2, C12 H12 N4 Pt0.5 S2'
_chemical_formula_sum            'C24 H23 N8 Pt S4'
_chemical_formula_weight         746.83
_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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8378(6)
_cell_length_b                   11.4663(9)
_cell_length_c                   14.3741(12)
_cell_angle_alpha                68.768(8)
_cell_angle_beta                 82.547(6)
_cell_angle_gamma                78.354(6)
_cell_volume                     1327.25(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.2180
_cell_measurement_theta_min      3.8570
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    5.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14571
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  87.00   1.00    1.00    --   17.93  57.00 120.00   90
  2  ω    -12.00  88.00   1.00    1.00    --   17.93  77.00-150.00  100
  3  ω    -20.00  60.00   1.00    1.00    --   17.93 -99.00   0.00   80
  4  ω    -51.00  38.00   1.00    1.00    --   17.93 -57.00-120.00   89
  5  ω    -55.00  62.00   1.00    1.00    --   17.93 -19.00 -60.00  117
  6  ω     -3.00  87.00   1.00    1.00    --   17.93  57.00   0.00   90
  7  ω    -96.00 -35.00   1.00    1.00    --  -19.72-178.00  30.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040231000
_diffrn_orient_matrix_UB_12      0.0035332000
_diffrn_orient_matrix_UB_13      0.0653451000
_diffrn_orient_matrix_UB_21      0.0514855000
_diffrn_orient_matrix_UB_22      0.0474442000
_diffrn_orient_matrix_UB_23      -0.0161139000
_diffrn_orient_matrix_UB_31      -0.0796518000
_diffrn_orient_matrix_UB_32      0.0845771000
_diffrn_orient_matrix_UB_33      -0.0185207000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2921
_reflns_number_total             4688
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      0.983
_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)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0957
_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. Restrained distances
 C5A-C4A
 1.41 with sigma of 0.02
 C5-C4
 1.41 with sigma of 0.02
 N4-C6A = N4-C6
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C10 \\sim C7 \\sim C4 \\sim C9 \\sim C8: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C5A \\sim C4A \\sim C6A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C6, C7, C8, C9, C10, C5, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6A, C7A, C8A, C9A, C10A, C5A, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, C6, C5, C9, C8, C7, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7A, C6A, C5A, C4A, C10A, C9A, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H4b)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C5A)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=1-FVAR(1)
 Sof(H4a)=Sof(C6)=Sof(C5)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=
 Sof(C7)=Sof(H7)=Sof(C4)=Sof(H4c)=Sof(H4d)=Sof(H4e)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N3AA(H3AA), N4(H4a), N4(H4b), N3(H3), C3(H3a), C5AA(H5AA), C1(H1), C2(H2),
 C7AA(H7AA), C8AA(H8AA), C0BA(H0BA), C1AA(H1AA), C3AA(H3Ab), C9AA(H9AA),
 C10(H10), C9(H9), C8(H8), C7(H7), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A)
6.b Fitted hexagon refined as free rotating group:
 C6(C5,C10,C9,C8,C7), C6A(C7A,C8A,C9A,C10A,C5A)
6.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C4(H4c,H4d,H4e), C4A(H4Aa,H4Ab,H4Ac)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.000000 0.500000 0.000000 0.03639(17) Uani 1 2 d S T P . .
Pt1 Pt 0.500000 0.000000 -0.500000 0.03429(17) Uani 1 2 d S T P . .
S0AA S 0.0676(3) 0.2836(3) 0.0474(2) 0.0604(8) Uani 1 1 d . . . . .
C4AA C -0.4404(9) 0.3949(10) 0.1472(7) 0.040(3) Uani 1 1 d . . . . .
S1AA S -0.5864(3) 0.5284(3) 0.1337(2) 0.0515(7) Uani 1 1 d . . . . .
S S 1.0536(3) -0.1400(3) -0.3574(2) 0.0488(7) Uani 1 1 d . . . . .
C2AA C 0.9113(9) -0.0043(9) -0.3622(6) 0.033(2) Uani 1 1 d . . . . .
C0AA C 0.2584(10) 0.2835(9) 0.0016(7) 0.036(2) Uani 1 1 d . . . . .
N3AA N 0.3497(8) 0.1688(7) 0.0154(6) 0.051(2) Uani 1 1 d . . . . .
H3AA H 0.310003 0.101769 0.048044 0.061 Uiso 1 1 calc R . . . .
N4 N 0.1438(8) 0.3222(7) -0.5006(6) 0.049(2) Uani 1 1 d D . . . .
H4A H 0.060270 0.342687 -0.531664 0.059 Uiso 0.692(13) 1 calc R . . A 1
H4B H 0.053197 0.338287 -0.522605 0.059 Uiso 0.308(13) 1 calc R . . A 2
N3 N 0.8080(8) -0.1526(7) -0.4503(5) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.897631 -0.174539 -0.425985 0.051 Uiso 1 1 calc R . . . .
N2 N 0.7089(8) -0.0438(7) -0.4455(5) 0.0369(19) Uani 1 1 d . . . . .
N1AA N 0.3222(8) 0.3843(7) -0.0469(6) 0.043(2) Uani 1 1 d . . . . .
N0AA N -0.4831(9) 0.2879(8) 0.1998(6) 0.050(2) Uani 1 1 d . . . . .
N2AA N -0.2199(8) 0.5046(7) 0.0583(6) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.7654(10) 0.0189(9) -0.4032(6) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.699569 0.091279 -0.398847 0.050 Uiso 1 1 calc R . . . .
C14 C 0.2395(10) 0.2199(9) -0.5073(7) 0.037(2) Uani 1 1 d . . . . .
C5AA C -0.2832(10) 0.4051(9) 0.1075(7) 0.042(3) Uani 1 1 d . . . . .
H5AA H -0.216503 0.328068 0.119105 0.050 Uiso 1 1 calc R . . . .
C1 C 1.0965(11) 0.0220(11) -0.2898(7) 0.056(3) Uani 1 1 d . . . . .
H1 H 1.142633 0.063487 -0.259134 0.067 Uiso 1 1 calc R . . . .
C2 C 1.1691(11) -0.0863(10) -0.3031(7) 0.056(3) Uani 1 1 d . . . . .
H2 H 1.268841 -0.126017 -0.284782 0.068 Uiso 1 1 calc R . . . .
N1 N 0.9530(9) 0.0673(8) -0.3234(6) 0.053(2) Uani 1 1 d . . . . .
S2 S 0.4228(3) 0.1832(3) -0.4647(2) 0.0512(8) Uani 1 1 d . . . . .
C6AA C 0.5082(11) 0.1533(9) -0.0214(8) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.5450(12) 0.1665(9) -0.1204(8) 0.050(3) Uani 1 1 d . . . . .
C7AA C 0.6207(12) 0.1271(9) 0.0446(8) 0.054(3) Uani 1 1 d . . . . .
H7AA H 0.593404 0.120196 0.110901 0.065 Uiso 1 1 calc R . . . .
C8AA C 0.7749(12) 0.1113(10) 0.0110(9) 0.065(3) Uani 1 1 d . . . . .
H8AA H 0.852347 0.092476 0.054813 0.078 Uiso 1 1 calc R . . . .
C12 C 0.4213(13) 0.1988(11) -0.1918(8) 0.085(4) Uani 1 1 d . . . . .
H12A H 0.359664 0.132617 -0.170397 0.127 Uiso 1 1 calc GR . . . .
H12B H 0.468151 0.206932 -0.257455 0.127 Uiso 1 1 calc GR . . . .
H12C H 0.356800 0.277486 -0.193275 0.127 Uiso 1 1 calc GR . . . .
C0BA C 0.6995(13) 0.1506(9) -0.1517(9) 0.063(3) Uani 1 1 d . . . . .
H0BA H 0.727292 0.158299 -0.218104 0.076 Uiso 1 1 calc R . . . .
C1AA C -0.7106(11) 0.4254(10) 0.1975(7) 0.056(3) Uani 1 1 d . . . . .
H1AA H -0.815168 0.449670 0.212265 0.068 Uiso 1 1 calc R . . . .
C3AA C -0.6367(11) 0.3045(10) 0.2235(8) 0.057(3) Uani 1 1 d . . . . .
H3AB H -0.688642 0.236299 0.255964 0.068 Uiso 1 1 calc R . . . .
C9AA C 0.8127(13) 0.1235(11) -0.0868(11) 0.076(4) Uani 1 1 d . . . . .
H9AA H 0.916274 0.113293 -0.109543 0.091 Uiso 1 1 calc R . . . .
C6 C 0.1619(16) 0.4006(12) -0.4494(9) 0.064(4) Uani 0.692(13) 1 d D U . A 1
C5 C 0.2476(14) 0.4989(12) -0.4854(7) 0.072(4) Uani 0.692(13) 1 d DG U . A 1
C10 C 0.2657(14) 0.5651(10) -0.4246(9) 0.079(4) Uani 0.692(13) 1 d G U . A 1
H10 H 0.323044 0.630910 -0.448687 0.094 Uiso 0.692(13) 1 calc R . . A 1
C9 C 0.1982(15) 0.5330(11) -0.3277(9) 0.082(4) Uani 0.692(13) 1 d G U . A 1
H9 H 0.210312 0.577313 -0.287025 0.099 Uiso 0.692(13) 1 calc R . . A 1
C8 C 0.1125(13) 0.4347(12) -0.2917(7) 0.076(4) Uani 0.692(13) 1 d G U . A 1
H8 H 0.067319 0.413237 -0.226878 0.092 Uiso 0.692(13) 1 calc R . . A 1
C7 C 0.0944(14) 0.3685(10) -0.3525(9) 0.071(4) Uani 0.692(13) 1 d G U . A 1
H7 H 0.037058 0.302754 -0.328392 0.085 Uiso 0.692(13) 1 calc R . . A 1
C4 C 0.316(2) 0.5320(17) -0.5879(10) 0.093(5) Uani 0.692(13) 1 d D U . A 1
H4C H 0.405884 0.470004 -0.591003 0.140 Uiso 0.692(13) 1 calc GR . . A 1
H4D H 0.345718 0.614166 -0.608443 0.140 Uiso 0.692(13) 1 calc GR . . A 1
H4E H 0.241895 0.533411 -0.631688 0.140 Uiso 0.692(13) 1 calc GR . . A 1
C6A C 0.182(4) 0.406(2) -0.459(2) 0.064(7) Uani 0.308(13) 1 d D U . A 2
C7A C 0.278(3) 0.484(3) -0.5282(17) 0.068(7) Uani 0.308(13) 1 d G U . A 2
H7A H 0.314673 0.468764 -0.587240 0.081 Uiso 0.308(13) 1 calc R . . A 2
C8A C 0.319(3) 0.583(2) -0.5090(18) 0.069(7) Uani 0.308(13) 1 d G U . A 2
H8A H 0.382810 0.635023 -0.555141 0.083 Uiso 0.308(13) 1 calc R . . A 2
C9A C 0.264(3) 0.605(2) -0.421(2) 0.073(7) Uani 0.308(13) 1 d G U . A 2
H9A H 0.291395 0.672143 -0.407915 0.087 Uiso 0.308(13) 1 calc R . . A 2
C10A C 0.168(3) 0.528(3) -0.3518(17) 0.071(7) Uani 0.308(13) 1 d G U . A 2
H10A H 0.131844 0.543003 -0.292787 0.085 Uiso 0.308(13) 1 calc R . . A 2
C5A C 0.128(3) 0.429(2) -0.3710(18) 0.067(7) Uani 0.308(13) 1 d DG U . A 2
C4A C 0.035(4) 0.345(3) -0.301(2) 0.076(9) Uani 0.308(13) 1 d D U . A 2
H4AA H -0.044689 0.333498 -0.333832 0.114 Uiso 0.308(13) 1 calc GR . . A 2
H4AB H -0.010407 0.380818 -0.250369 0.114 Uiso 0.308(13) 1 calc GR . . A 2
H4AC H 0.098894 0.264778 -0.269571 0.114 Uiso 0.308(13) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 S0AA 2.294(3) 2_565 ?
Pt2 S0AA 2.294(3) . ?
Pt2 N2AA 2.012(7) . ?
Pt2 N2AA 2.012(7) 2_565 ?
Pt1 N2 1.998(7) . ?
Pt1 N2 1.998(7) 2_654 ?
Pt1 S2 2.289(2) . ?
Pt1 S2 2.289(2) 2_654 ?
S0AA C0AA 1.729(9) . ?
C4AA S1AA 1.760(9) . ?
C4AA N0AA 1.289(11) . ?
C4AA C5AA 1.443(11) . ?
S1AA C1AA 1.708(10) . ?
S C2AA 1.778(9) . ?
S C2 1.684(10) . ?
C2AA C3 1.423(10) . ?
C2AA N1 1.276(10) . ?
C0AA N3AA 1.358(10) . ?
C0AA N1AA 1.310(10) . ?
N3AA H3AA 0.8600 . ?
N3AA C6AA 1.431(10) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C14 1.328(10) . ?
N4 C6 1.394(8) . ?
N4 C6A 1.414(13) . ?
N3 H3 0.8600 . ?
N3 N2 1.392(9) . ?
N3 C14 1.296(9) 2_654 ?
N2 C3 1.294(9) . ?
N1AA N2AA 1.374(9) 2_565 ?
N0AA C3AA 1.348(10) . ?
N2AA C5AA 1.299(10) . ?
C3 H3A 0.9300 . ?
C14 S2 1.724(8) . ?
C5AA H5AA 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.345(12) . ?
C1 N1 1.350(11) . ?
C2 H2 0.9300 . ?
C6AA C11 1.377(12) . ?
C6AA C7AA 1.378(12) . ?
C11 C12 1.496(12) . ?
C11 C0BA 1.378(12) . ?
C7AA H7AA 0.9300 . ?
C7AA C8AA 1.385(12) . ?
C8AA H8AA 0.9300 . ?
C8AA C9AA 1.364(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C0BA H0BA 0.9300 . ?
C0BA C9AA 1.370(14) . ?
C1AA H1AA 0.9300 . ?
C1AA C3AA 1.346(13) . ?
C3AA H3AB 0.9300 . ?
C9AA H9AA 0.9300 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 C10 1.3900 . ?
C5 C4 1.463(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C6A C7A 1.3900 . ?
C6A C5A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C5A 1.3900 . ?
C5A C4A 1.415(18) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?

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
S0AA Pt2 S0AA 180.0 . 2_565 ?
N2AA Pt2 S0AA 97.3(2) . . ?
N2AA Pt2 S0AA 97.3(2) 2_565 2_565 ?
N2AA Pt2 S0AA 82.7(2) 2_565 . ?
N2AA Pt2 S0AA 82.7(2) . 2_565 ?
N2AA Pt2 N2AA 180.0 2_565 . ?
N2 Pt1 N2 180.0 2_654 . ?
N2 Pt1 S2 83.6(2) . 2_654 ?
N2 Pt1 S2 96.4(2) 2_654 2_654 ?
N2 Pt1 S2 96.4(2) . . ?
N2 Pt1 S2 83.6(2) 2_654 . ?
S2 Pt1 S2 180.0 . 2_654 ?
C0AA S0AA Pt2 95.9(3) . . ?
N0AA C4AA S1AA 114.7(7) . . ?
N0AA C4AA C5AA 122.6(9) . . ?
C5AA C4AA S1AA 122.6(8) . . ?
C1AA S1AA C4AA 87.4(5) . . ?
C2 S C2AA 88.6(5) . . ?
C3 C2AA S 122.9(7) . . ?
N1 C2AA S 112.9(6) . . ?
N1 C2AA C3 124.3(9) . . ?
N3AA C0AA S0AA 117.1(7) . . ?
N1AA C0AA S0AA 125.8(7) . . ?
N1AA C0AA N3AA 117.0(8) . . ?
C0AA N3AA H3AA 118.1 . . ?
C0AA N3AA C6AA 123.7(8) . . ?
C6AA N3AA H3AA 118.1 . . ?
C14 N4 H4A 116.0 . . ?
C14 N4 H4B 118.1 . . ?
C14 N4 C6 128.1(9) . . ?
C14 N4 C6A 123.7(15) . . ?
C6 N4 H4A 116.0 . . ?
C6A N4 H4B 118.1 . . ?
N2 N3 H3 121.2 . . ?
C14 N3 H3 121.2 2_654 . ?
C14 N3 N2 117.6(7) 2_654 . ?
N3 N2 Pt1 119.4(5) . . ?
C3 N2 Pt1 126.7(6) . . ?
C3 N2 N3 113.8(7) . . ?
C0AA N1AA N2AA 112.5(8) . 2_565 ?
C4AA N0AA C3AA 110.5(9) . . ?
N1AA N2AA Pt2 122.9(6) 2_565 . ?
C5AA N2AA Pt2 124.8(6) . . ?
C5AA N2AA N1AA 112.3(8) . 2_565 ?
C2AA C3 H3A 114.6 . . ?
N2 C3 C2AA 130.9(9) . . ?
N2 C3 H3A 114.6 . . ?
N4 C14 S2 120.2(7) . . ?
N3 C14 N4 117.7(8) 2_654 . ?
N3 C14 S2 122.1(7) 2_654 . ?
C4AA C5AA H5AA 114.8 . . ?
N2AA C5AA C4AA 130.4(9) . . ?
N2AA C5AA H5AA 114.8 . . ?
C2 C1 H1 121.8 . . ?
C2 C1 N1 116.5(9) . . ?
N1 C1 H1 121.8 . . ?
S C2 H2 124.8 . . ?
C1 C2 S 110.3(8) . . ?
C1 C2 H2 124.8 . . ?
C2AA N1 C1 111.6(9) . . ?
C14 S2 Pt1 97.1(3) . . ?
C11 C6AA N3AA 120.3(9) . . ?
C11 C6AA C7AA 121.7(9) . . ?
C7AA C6AA N3AA 117.9(10) . . ?
C6AA C11 C12 121.0(10) . . ?
C6AA C11 C0BA 117.8(10) . . ?
C0BA C11 C12 121.1(10) . . ?
C6AA C7AA H7AA 120.5 . . ?
C6AA C7AA C8AA 119.1(10) . . ?
C8AA C7AA H7AA 120.5 . . ?
C7AA C8AA H8AA 120.2 . . ?
C9AA C8AA C7AA 119.6(10) . . ?
C9AA C8AA H8AA 120.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C0BA H0BA 119.4 . . ?
C9AA C0BA C11 121.1(11) . . ?
C9AA C0BA H0BA 119.4 . . ?
S1AA C1AA H1AA 124.6 . . ?
C3AA C1AA S1AA 110.9(8) . . ?
C3AA C1AA H1AA 124.6 . . ?
N0AA C3AA H3AB 121.9 . . ?
C1AA C3AA N0AA 116.2(10) . . ?
C1AA C3AA H3AB 121.9 . . ?
C8AA C9AA C0BA 120.6(11) . . ?
C8AA C9AA H9AA 119.7 . . ?
C0BA C9AA H9AA 119.7 . . ?
C5 C6 N4 125.3(9) . . ?
C5 C6 C7 120.0 . . ?
C7 C6 N4 114.6(9) . . ?
C6 C5 C10 120.0 . . ?
C6 C5 C4 119.0(11) . . ?
C10 C5 C4 121.0(11) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C5 C4 H4C 109.5 . . ?
C5 C4 H4D 109.5 . . ?
C5 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C7A C6A N4 109.2(18) . . ?
C7A C6A C5A 120.0 . . ?
C5A C6A N4 130.4(18) . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C5A C10A C9A 120.0 . . ?
C5A C10A H10A 120.0 . . ?
C6A C5A C4A 119(2) . . ?
C10A C5A C6A 120.0 . . ?
C10A C5A C4A 121(2) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
Pt2 S0AA C0AA N3AA 178.7(7) . . . . ?
Pt2 S0AA C0AA N1AA -2.7(9) . . . . ?
Pt2 N2AA C5AA C4AA -175.5(7) . . . . ?
Pt1 N2 C3 C2AA 179.9(7) . . . . ?
S0AA C0AA N3AA C6AA 177.6(7) . . . . ?
S0AA C0AA N1AA N2AA 0.4(12) . . . 2_565 ?
C4AA S1AA C1AA C3AA 0.4(8) . . . . ?
C4AA N0AA C3AA C1AA -6.0(13) . . . . ?
S1AA C4AA N0AA C3AA 6.2(11) . . . . ?
S1AA C4AA C5AA N2AA 0.2(14) . . . . ?
S1AA C1AA C3AA N0AA 3.1(12) . . . . ?
S C2AA C3 N2 -2.5(14) . . . . ?
S C2AA N1 C1 0.9(11) . . . . ?
C2AA S C2 C1 1.7(8) . . . . ?
C0AA N3AA C6AA C11 -79.0(12) . . . . ?
C0AA N3AA C6AA C7AA 99.9(11) . . . . ?
N3AA C0AA N1AA N2AA 179.0(7) . . . 2_565 ?
N3AA C6AA C11 C12 0.7(15) . . . . ?
N3AA C6AA C11 C0BA 180.0(8) . . . . ?
N3AA C6AA C7AA C8AA 179.8(9) . . . . ?
N4 C14 S2 Pt1 178.6(8) . . . . ?
N4 C6 C5 C10 -175.6(13) . . . . ?
N4 C6 C5 C4 5.0(14) . . . . ?
N4 C6 C7 C8 176.1(12) . . . . ?
N4 C6A C7A C8A 173(3) . . . . ?
N4 C6A C5A C10A -172(3) . . . . ?
N4 C6A C5A C4A 11(3) . . . . ?
N3 N2 C3 C2AA 0.8(14) . . . . ?
N3 C14 S2 Pt1 -3.8(8) 2_654 . . . ?
N1AA C0AA N3AA C6AA -1.1(14) . . . . ?
N1AA N2AA C5AA C4AA 2.5(14) 2_565 . . . ?
N0AA C4AA S1AA C1AA -3.9(8) . . . . ?
N0AA C4AA C5AA N2AA -176.0(9) . . . . ?
C3 C2AA N1 C1 179.5(9) . . . . ?
C14 N4 C6 C5 82.6(14) . . . . ?
C14 N4 C6 C7 -93.3(11) . . . . ?
C14 N4 C6A C7A 76.9(18) . . . . ?
C14 N4 C6A C5A -111(2) . . . . ?
C14 N3 N2 Pt1 1.6(11) 2_654 . . . ?
C14 N3 N2 C3 -179.2(8) 2_654 . . . ?
C5AA C4AA S1AA C1AA 179.5(8) . . . . ?
C5AA C4AA N0AA C3AA -177.2(8) . . . . ?
C2 S C2AA C3 179.8(8) . . . . ?
C2 S C2AA N1 -1.5(8) . . . . ?
C2 C1 N1 C2AA 0.5(14) . . . . ?
N1 C2AA C3 N2 179.0(9) . . . . ?
N1 C1 C2 S -1.7(13) . . . . ?
C6AA C11 C0BA C9AA -0.5(16) . . . . ?
C6AA C7AA C8AA C9AA 0.9(16) . . . . ?
C11 C6AA C7AA C8AA -1.3(15) . . . . ?
C11 C0BA C9AA C8AA 0.2(18) . . . . ?
C7AA C6AA C11 C12 -178.1(10) . . . . ?
C7AA C6AA C11 C0BA 1.1(15) . . . . ?
C7AA C8AA C9AA C0BA -0.3(18) . . . . ?
C12 C11 C0BA C9AA 178.7(11) . . . . ?
C6 N4 C14 N3 172.5(10) . . . 2_654 ?
C6 N4 C14 S2 -9.9(15) . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C5 C10 0.0 . . . . ?
C7 C6 C5 C4 -179.3(12) . . . . ?
C4 C5 C10 C9 179.3(12) . . . . ?
C6A N4 C14 N3 -177.8(15) . . . 2_654 ?
C6A N4 C14 S2 -0.2(18) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C6A C5A C10A 0.0 . . . . ?
C7A C6A C5A C4A -178(3) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C5A 0.0 . . . . ?
C9A C10A C5A C6A 0.0 . . . . ?
C9A C10A C5A C4A 178(3) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.722
