# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_zy41-2r_sq
_database_code_depnum_ccdc_archive 'CCDC 1819832'
loop_
_audit_author_name
_audit_author_address
'Caixia Yuan'
;Shanxi University
China
;
_audit_update_record             
;
2021-02-20 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Cl4 N16 O4 Pt2 S4, 4(C2 H6 O S)'
_chemical_formula_sum            'C48 H56 Cl4 N16 O8 Pt2 S8'
_chemical_formula_weight         1773.54

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

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

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

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

_cell_length_a                   11.1887(10)
_cell_length_b                   13.1115(11)
_cell_length_c                   14.0303(12)
_cell_angle_alpha                85.8352(18)
_cell_angle_beta                 75.1186(17)
_cell_angle_gamma                72.3861(16)
_cell_volume                     1895.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10315
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10846
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_full        25.142
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6746
_reflns_number_gt                5587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6746
_refine_ls_number_parameters     404
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.06937(2) 0.95226(2) -0.04115(2) 0.02871(9) Uani 1 1 d . . . . .
N1 N 0.0947(5) 0.8253(4) -0.0733(4) 0.0316(12) Uani 1 1 d . . . . .
N2 N 0.0983(5) 0.7342(4) -0.1202(4) 0.0424(14) Uani 1 1 d . . . . .
N3 N 0.2870(5) 0.7149(4) -0.0893(4) 0.0362(13) Uani 1 1 d . . . . .
N4 N 0.4136(5) 0.6575(4) -0.0924(4) 0.0406(14) Uani 1 1 d . . . . .
Cl1 Cl 0.8460(2) 0.33666(17) -0.15319(18) 0.0813(7) Uani 1 1 d . . . . .
S1 S 0.25387(16) 0.90615(13) 0.00010(14) 0.0414(4) Uani 1 1 d . . . . .
O1 O 0.6539(5) 0.7732(4) 0.0051(5) 0.0606(15) Uani 1 1 d . . . . .
H1 H 0.707333 0.786664 0.028783 0.091 Uiso 1 1 calc R U . . .
C1 C 0.2075(6) 0.8163(5) -0.0547(5) 0.0322(14) Uani 1 1 d . . . . .
C2 C 0.2143(6) 0.6698(5) -0.1288(5) 0.0405(16) Uani 1 1 d . . . . .
C3 C 0.4820(6) 0.6913(5) -0.0520(5) 0.0394(16) Uani 1 1 d . . . . .
H3 H 0.447841 0.756050 -0.017928 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6158(6) 0.6280(5) -0.0590(5) 0.0395(16) Uani 1 1 d . . . . .
C5 C 0.7010(7) 0.6715(6) -0.0308(5) 0.0452(18) Uani 1 1 d . . . . .
C6 C 0.8314(7) 0.6146(6) -0.0447(6) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.888967 0.645562 -0.029532 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8742(7) 0.5104(7) -0.0817(6) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.960538 0.470614 -0.089684 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7904(7) 0.4667(6) -0.1061(5) 0.0480(19) Uani 1 1 d . . . . .
C9 C 0.6630(7) 0.5231(5) -0.0959(5) 0.0441(17) Uani 1 1 d . . . . .
H9 H 0.607529 0.491727 -0.113634 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2654(7) 0.5629(6) -0.1766(6) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.200359 0.549507 -0.202985 0.087 Uiso 1 1 calc R U . . .
H10B H 0.288194 0.509194 -0.128858 0.087 Uiso 1 1 calc R U . . .
H10C H 0.340630 0.560851 -0.229050 0.087 Uiso 1 1 calc R U . . .
N5 N -0.1179(5) 0.8861(4) 0.0941(4) 0.0329(12) Uani 1 1 d . . . . .
N6 N -0.1921(5) 0.8161(4) 0.1116(4) 0.0409(14) Uani 1 1 d . . . . .
N7 N -0.1367(5) 0.8349(4) 0.2459(4) 0.0375(13) Uani 1 1 d . . . . .
N8 N -0.1353(6) 0.8117(5) 0.3442(4) 0.0515(16) Uani 1 1 d . . . . .
Cl2 Cl -0.2644(4) 0.6882(4) 0.7132(3) 0.1719(19) Uani 1 1 d . . . . .
S2 S 0.00797(18) 0.97614(15) 0.19379(13) 0.0436(4) Uani 1 1 d . . . . .
O2 O 0.1124(9) 0.8825(9) 0.4691(6) 0.126(3) Uani 1 1 d . U . . .
H2 H 0.184707 0.850560 0.476515 0.189 Uiso 1 1 calc R U . . .
C11 C -0.0831(6) 0.8986(5) 0.1753(5) 0.0321(14) Uani 1 1 d . . . . .
C12 C -0.2017(7) 0.7866(6) 0.2026(5) 0.0443(17) Uani 1 1 d . . . . .
C13 C -0.0629(8) 0.8396(6) 0.3829(6) 0.057(2) Uani 1 1 d . . . . .
H13 H -0.008584 0.877574 0.346481 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0621(9) 0.8135(7) 0.4858(6) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.0245(10) 0.8373(8) 0.5269(7) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.0250(11) 0.8144(9) 0.6275(8) 0.096(3) Uani 1 1 d . . . . .
H16 H 0.084515 0.830595 0.654845 0.115 Uiso 1 1 calc R U . . .
C17 C -0.0644(12) 0.7678(10) 0.6832(8) 0.104(4) Uani 1 1 d . . . . .
H17 H -0.066281 0.751593 0.749122 0.125 Uiso 1 1 calc R U . . .
C18 C -0.1489(12) 0.7460(9) 0.6413(7) 0.096(4) Uani 1 1 d . . . . .
C19 C -0.1509(10) 0.7684(8) 0.5436(6) 0.079(3) Uani 1 1 d . . . . .
H19 H -0.212103 0.752864 0.517707 0.095 Uiso 1 1 calc R U . . .
C20 C -0.2715(9) 0.7106(7) 0.2535(6) 0.071(3) Uani 1 1 d . . . . .
H20A H -0.307855 0.685519 0.208297 0.107 Uiso 1 1 calc R U . . .
H20B H -0.339500 0.746118 0.308191 0.107 Uiso 1 1 calc R U . . .
H20C H -0.212229 0.651031 0.277165 0.107 Uiso 1 1 calc R U . . .
O3 O 0.3090(13) 0.8444(14) 0.5424(10) 0.236(6) Uani 1 1 d . U . . .
S3 S 0.3674(4) 0.9026(5) 0.5828(3) 0.1564(17) Uani 1 1 d . . . . .
C21 C 0.3624(12) 0.8519(11) 0.7023(9) 0.140(5) Uani 1 1 d . U . . .
H21A H 0.412868 0.881358 0.732269 0.209 Uiso 1 1 calc R U . . .
H21B H 0.397109 0.775410 0.699337 0.209 Uiso 1 1 calc R U . . .
H21C H 0.274376 0.871334 0.740900 0.209 Uiso 1 1 calc R U . . .
C22 C 0.5225(15) 0.8490(13) 0.5311(10) 0.174(7) Uani 1 1 d . U . . .
H22A H 0.545118 0.772821 0.539842 0.261 Uiso 1 1 calc R U . . .
H22B H 0.573032 0.877913 0.561433 0.261 Uiso 1 1 calc R U . . .
H22C H 0.539553 0.865047 0.461958 0.261 Uiso 1 1 calc R U . . .
O4 O 0.5095(11) 0.9477(9) 0.3010(7) 0.161(4) Uani 1 1 d . . . . .
S4 S 0.3717(8) 0.9707(5) 0.2794(5) 0.152(3) Uani 0.770(11) 1 d . . P A 1
S4A S 0.4608(13) 0.9224(11) 0.2209(10) 0.083(6) Uani 0.230(11) 1 d . . P A 2
C23 C 0.3616(18) 0.8476(14) 0.2506(12) 0.181(7) Uani 1 1 d . . . . .
H23A H 0.279277 0.856735 0.236696 0.271 Uiso 1 1 calc R U . A 1
H23B H 0.429612 0.817905 0.193694 0.271 Uiso 1 1 calc R U . A 1
H23C H 0.370197 0.799980 0.305353 0.271 Uiso 1 1 calc R U . A 1
C24 C 0.4112(17) 1.0210(13) 0.1583(12) 0.180(7) Uani 1 1 d . U . . .
H24A H 0.336330 1.040058 0.131804 0.270 Uiso 1 1 calc R U . A 1
H24B H 0.439110 1.083017 0.160163 0.270 Uiso 1 1 calc R U . A 1
H24C H 0.479499 0.966977 0.117317 0.270 Uiso 1 1 calc R U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N5 2.041(5) . ?
Pt1 N1 2.044(5) . ?
Pt1 S1 2.2945(16) 2_575 ?
Pt1 S2 2.2983(17) 2_575 ?
Pt1 Pt1 2.7597(5) 2_575 ?
N1 C1 1.323(8) . ?
N1 N2 1.391(7) . ?
N2 C2 1.297(8) . ?
N3 C2 1.374(8) . ?
N3 N4 1.379(7) . ?
N3 C1 1.397(7) . ?
N4 C3 1.253(8) . ?
Cl1 C8 1.744(8) . ?
S1 C1 1.718(7) . ?
O1 C5 1.359(8) . ?
O1 H1 0.8200 . ?
C2 C10 1.482(9) . ?
C3 C4 1.457(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(10) . ?
C4 C9 1.401(9) . ?
C5 C6 1.393(10) . ?
C6 C7 1.395(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.357(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N5 C11 1.330(8) . ?
N5 N6 1.383(7) . ?
N6 C12 1.294(8) . ?
N7 C12 1.364(9) . ?
N7 C11 1.385(8) . ?
N7 N8 1.394(7) . ?
N8 C13 1.233(10) . ?
Cl2 C18 1.753(11) . ?
S2 C11 1.715(7) . ?
O2 C15 1.359(11) . ?
O2 H2 0.8200 . ?
C12 C20 1.480(9) . ?
C13 C14 1.460(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(12) . ?
C14 C19 1.367(11) . ?
C15 C16 1.423(12) . ?
C16 C17 1.372(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.340(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(12) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O3 S3 1.372(13) . ?
S3 C22 1.649(14) . ?
S3 C21 1.752(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O4 S4A 1.466(15) . ?
O4 S4 1.583(11) . ?
S4 C23 1.736(16) . ?
S4 C24 1.774(16) . ?
S4A C24 1.549(18) . ?
S4A C23 1.65(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
N5 Pt1 N1 88.09(19) . . ?
N5 Pt1 S1 90.32(14) . 2_575 ?
N1 Pt1 S1 178.28(14) . 2_575 ?
N5 Pt1 S2 178.19(14) . 2_575 ?
N1 Pt1 S2 90.25(14) . 2_575 ?
S1 Pt1 S2 91.32(7) 2_575 2_575 ?
N5 Pt1 Pt1 86.51(14) . 2_575 ?
N1 Pt1 Pt1 86.52(14) . 2_575 ?
S1 Pt1 Pt1 92.71(4) 2_575 2_575 ?
S2 Pt1 Pt1 92.67(5) 2_575 2_575 ?
C1 N1 N2 111.2(5) . . ?
C1 N1 Pt1 127.4(4) . . ?
N2 N1 Pt1 121.4(4) . . ?
C2 N2 N1 105.8(5) . . ?
C2 N3 N4 118.7(5) . . ?
C2 N3 C1 106.6(5) . . ?
N4 N3 C1 134.6(5) . . ?
C3 N4 N3 121.7(6) . . ?
C1 S1 Pt1 103.7(2) . 2_575 ?
C5 O1 H1 109.5 . . ?
N1 C1 N3 105.5(5) . . ?
N1 C1 S1 129.6(5) . . ?
N3 C1 S1 124.9(5) . . ?
N2 C2 N3 110.9(6) . . ?
N2 C2 C10 125.7(7) . . ?
N3 C2 C10 123.4(6) . . ?
N4 C3 C4 119.3(6) . . ?
N4 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C9 118.3(6) . . ?
C5 C4 C3 120.6(6) . . ?
C9 C4 C3 121.1(6) . . ?
O1 C5 C6 121.4(7) . . ?
O1 C5 C4 117.7(6) . . ?
C6 C5 C4 120.8(7) . . ?
C5 C6 C7 118.8(7) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.4(7) . . ?
C7 C8 Cl1 119.6(6) . . ?
C9 C8 Cl1 119.0(6) . . ?
C8 C9 C4 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N5 N6 110.2(5) . . ?
C11 N5 Pt1 127.7(4) . . ?
N6 N5 Pt1 122.1(4) . . ?
C12 N6 N5 106.7(6) . . ?
C12 N7 C11 107.3(5) . . ?
C12 N7 N8 118.4(6) . . ?
C11 N7 N8 134.3(6) . . ?
C13 N8 N7 121.2(6) . . ?
C11 S2 Pt1 103.9(2) . 2_575 ?
C15 O2 H2 109.5 . . ?
N5 C11 N7 105.6(6) . . ?
N5 C11 S2 129.2(5) . . ?
N7 C11 S2 125.2(5) . . ?
N6 C12 N7 110.2(6) . . ?
N6 C12 C20 125.7(7) . . ?
N7 C12 C20 124.1(6) . . ?
N8 C13 C14 120.3(7) . . ?
N8 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C19 118.8(8) . . ?
C15 C14 C13 120.5(8) . . ?
C19 C14 C13 120.7(8) . . ?
O2 C15 C14 118.6(8) . . ?
O2 C15 C16 120.1(10) . . ?
C14 C15 C16 121.3(9) . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 119.0(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 123.1(10) . . ?
C17 C18 Cl2 118.9(8) . . ?
C19 C18 Cl2 118.0(9) . . ?
C14 C19 C18 119.3(10) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 S3 C22 103.0(9) . . ?
O3 S3 C21 104.5(9) . . ?
C22 S3 C21 99.5(7) . . ?
S3 C21 H21A 109.5 . . ?
S3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S3 C22 H22A 109.5 . . ?
S3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 S4 C23 105.8(8) . . ?
O4 S4 C24 97.2(8) . . ?
C23 S4 C24 99.0(8) . . ?
O4 S4A C24 113.4(12) . . ?
O4 S4A C23 116.1(11) . . ?
C24 S4A C23 112.8(12) . . ?
S4 C23 H23A 109.5 . . ?
S4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S4 C24 H24A 109.5 . . ?
S4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C1 N1 N2 C2 0.5(7) . . . . ?
Pt1 N1 N2 C2 -179.6(4) . . . . ?
C2 N3 N4 C3 -175.3(6) . . . . ?
C1 N3 N4 C3 6.0(11) . . . . ?
N2 N1 C1 N3 -0.9(7) . . . . ?
Pt1 N1 C1 N3 179.2(4) . . . . ?
N2 N1 C1 S1 179.2(5) . . . . ?
Pt1 N1 C1 S1 -0.8(9) . . . . ?
C2 N3 C1 N1 1.0(7) . . . . ?
N4 N3 C1 N1 179.8(6) . . . . ?
C2 N3 C1 S1 -179.1(5) . . . . ?
N4 N3 C1 S1 -0.2(10) . . . . ?
Pt1 S1 C1 N1 2.2(6) 2_575 . . . ?
Pt1 S1 C1 N3 -177.7(5) 2_575 . . . ?
N1 N2 C2 N3 0.2(8) . . . . ?
N1 N2 C2 C10 -178.4(7) . . . . ?
N4 N3 C2 N2 -179.8(6) . . . . ?
C1 N3 C2 N2 -0.7(8) . . . . ?
N4 N3 C2 C10 -1.2(10) . . . . ?
C1 N3 C2 C10 177.9(7) . . . . ?
N3 N4 C3 C4 -179.0(6) . . . . ?
N4 C3 C4 C5 168.3(7) . . . . ?
N4 C3 C4 C9 -10.3(10) . . . . ?
C9 C4 C5 O1 -179.8(6) . . . . ?
C3 C4 C5 O1 1.5(10) . . . . ?
C9 C4 C5 C6 3.8(10) . . . . ?
C3 C4 C5 C6 -174.8(6) . . . . ?
O1 C5 C6 C7 179.9(7) . . . . ?
C4 C5 C6 C7 -3.9(11) . . . . ?
C5 C6 C7 C8 1.7(11) . . . . ?
C6 C7 C8 C9 0.5(12) . . . . ?
C6 C7 C8 Cl1 179.5(6) . . . . ?
C7 C8 C9 C4 -0.5(11) . . . . ?
Cl1 C8 C9 C4 -179.5(5) . . . . ?
C5 C4 C9 C8 -1.6(10) . . . . ?
C3 C4 C9 C8 177.0(6) . . . . ?
C11 N5 N6 C12 -0.1(7) . . . . ?
Pt1 N5 N6 C12 178.0(4) . . . . ?
C12 N7 N8 C13 169.0(7) . . . . ?
C11 N7 N8 C13 -10.0(12) . . . . ?
N6 N5 C11 N7 0.0(7) . . . . ?
Pt1 N5 C11 N7 -178.0(4) . . . . ?
N6 N5 C11 S2 -179.8(5) . . . . ?
Pt1 N5 C11 S2 2.2(8) . . . . ?
C12 N7 C11 N5 0.1(7) . . . . ?
N8 N7 C11 N5 179.1(6) . . . . ?
C12 N7 C11 S2 179.9(5) . . . . ?
N8 N7 C11 S2 -1.1(10) . . . . ?
Pt1 S2 C11 N5 -3.5(6) 2_575 . . . ?
Pt1 S2 C11 N7 176.8(5) 2_575 . . . ?
N5 N6 C12 N7 0.2(8) . . . . ?
N5 N6 C12 C20 -179.2(7) . . . . ?
C11 N7 C12 N6 -0.1(8) . . . . ?
N8 N7 C12 N6 -179.4(6) . . . . ?
C11 N7 C12 C20 179.2(7) . . . . ?
N8 N7 C12 C20 0.0(10) . . . . ?
N7 N8 C13 C14 -179.4(7) . . . . ?
N8 C13 C14 C15 175.1(9) . . . . ?
N8 C13 C14 C19 -7.3(14) . . . . ?
C19 C14 C15 O2 -179.8(10) . . . . ?
C13 C14 C15 O2 -2.1(16) . . . . ?
C19 C14 C15 C16 1.1(16) . . . . ?
C13 C14 C15 C16 178.7(9) . . . . ?
O2 C15 C16 C17 -179.4(11) . . . . ?
C14 C15 C16 C17 -0.2(17) . . . . ?
C15 C16 C17 C18 -0.3(19) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C16 C17 C18 Cl2 -179.1(10) . . . . ?
C15 C14 C19 C18 -1.4(16) . . . . ?
C13 C14 C19 C18 -179.0(9) . . . . ?
C17 C18 C19 C14 0.9(18) . . . . ?
Cl2 C18 C19 C14 180.0(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N6 0.82 1.94 2.747(7) 167.7 1_655 yes
O2 H2 O3 0.82 1.84 2.563(15) 146.7 . yes

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.133




####################################################################### 
# 
# 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_Y3-B-ZY100-2R
_database_code_depnum_ccdc_archive 'CCDC 1819833'
loop_
_audit_author_name
_audit_author_address
'Caixia Yuan'
;Shanxi University
China
;
_audit_update_record             
;
2021-02-20 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H40 Cl4 N16 O4 Pt2 S4, 6(C2 H6 O S)'
_chemical_formula_sum            'C56 H76 Cl4 N16 O10 Pt2 S10'
_chemical_formula_weight         1985.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1270 0.1280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7410 8.6000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1520 0.1640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.691(2)
_cell_length_b                   12.399(3)
_cell_length_c                   15.022(3)
_cell_angle_alpha                101.30(3)
_cell_angle_beta                 100.32(3)
_cell_angle_gamma                100.29(3)
_cell_volume                     1873.3(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25049
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.331
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.720
_diffrn_radiation_type           synchrotron
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5985
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             5985
_reflns_number_gt                5502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+2.3241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5985
_refine_ls_number_parameters     462
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.03804(2) 0.41954(2) 0.43890(2) 0.01633(13) Uani 1 1 d . . . . .
S1 S -0.02776(18) 0.48958(15) 0.31162(12) 0.0223(4) Uani 1 1 d . . . . .
S2 S -0.15875(18) 0.29490(15) 0.40748(13) 0.0228(4) Uani 1 1 d . . . . .
N1 N 0.0973(6) 0.3595(5) 0.5537(4) 0.0189(12) Uani 1 1 d . . . . .
N2 N 0.1547(7) 0.2670(5) 0.5476(5) 0.0289(15) Uani 1 1 d . . . . .
N3 N 0.1459(6) 0.3329(5) 0.6919(4) 0.0241(13) Uani 1 1 d . . . . .
N4 N 0.1902(7) 0.3545(6) 0.7899(5) 0.0306(16) Uani 1 1 d . . . . .
N5 N 0.2123(6) 0.5343(5) 0.4671(4) 0.0218(13) Uani 1 1 d . . . . .
N6 N 0.3079(6) 0.5147(6) 0.4166(5) 0.0276(15) Uani 1 1 d . . . . .
N7 N 0.3662(6) 0.6868(5) 0.5093(5) 0.0273(15) Uani 1 1 d . . . . .
N8 N 0.4495(7) 0.7923(6) 0.5431(6) 0.0364(18) Uani 1 1 d . . . . .
Cl1 Cl 0.4435(2) 0.5672(2) 1.13662(15) 0.0436(5) Uani 1 1 d . . . . .
Cl2 Cl 0.8221(2) 1.1714(2) 0.6139(2) 0.0619(8) Uani 1 1 d . . . . .
O1 O -0.0818(6) 0.3126(5) 0.9362(4) 0.0413(15) Uani 1 1 d . . . . .
H1 H -0.134184 0.307051 0.971476 0.062 Uiso 1 1 calc R U . . .
O2 O 0.4115(8) 0.9776(6) 0.7852(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.398831 1.025738 0.828486 0.088 Uiso 1 1 calc R U . . .
C1 C 0.1850(8) 0.2528(6) 0.6309(6) 0.0297(18) Uani 1 1 d . . . . .
C2 C 0.2452(11) 0.1629(8) 0.6614(7) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.340671 0.185541 0.668328 0.054 Uiso 1 1 calc R U . . .
H2B H 0.229064 0.158658 0.723662 0.054 Uiso 1 1 calc R U . . .
C3 C 0.204(2) 0.0631(16) 0.6066(19) 0.186(10) Uani 1 1 d . U . . .
H3A H 0.128339 0.062631 0.558783 0.280 Uiso 1 1 calc R U . . .
H3B H 0.179085 0.008311 0.642845 0.280 Uiso 1 1 calc R U . . .
H3C H 0.273693 0.042761 0.576799 0.280 Uiso 1 1 calc R U . . .
C4 C 0.0909(7) 0.3999(6) 0.6407(5) 0.0174(14) Uani 1 1 d . . . . .
C5 C 0.0992(8) 0.3624(6) 0.8339(5) 0.0276(17) Uani 1 1 d . . . . .
H5 H 0.011075 0.347643 0.800809 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1323(8) 0.3945(6) 0.9364(6) 0.0300(18) Uani 1 1 d . . . . .
C7 C 0.2590(8) 0.4533(6) 0.9840(6) 0.0309(18) Uani 1 1 d . . . . .
H7 H 0.325092 0.469181 0.950713 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2861(9) 0.4875(7) 1.0800(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.1921(9) 0.4657(7) 1.1295(6) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.213402 0.491392 1.195428 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0664(9) 0.4066(7) 1.0845(6) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.002157 0.390317 1.119160 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0357(8) 0.3709(7) 0.9863(6) 0.0327(19) Uani 1 1 d . . . . .
C12 C 0.3976(7) 0.6067(7) 0.4436(6) 0.0309(18) Uani 1 1 d . . . . .
C13 C 0.5216(9) 0.6248(10) 0.4091(8) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.517382 0.678356 0.368241 0.058 Uiso 1 1 calc R U . . .
H13B H 0.595951 0.659133 0.462905 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5444(9) 0.5193(10) 0.3573(7) 0.049(3) Uani 1 1 d . . . . .
H14A H 0.553226 0.467416 0.398398 0.073 Uiso 1 1 calc R U . . .
H14B H 0.624624 0.535528 0.334660 0.073 Uiso 1 1 calc R U . . .
H14C H 0.470725 0.484587 0.304269 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2450(7) 0.6382(6) 0.5213(5) 0.0249(17) Uani 1 1 d . . . . .
C16 C 0.4354(8) 0.8530(7) 0.6190(7) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.368911 0.825821 0.648517 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5218(8) 0.9639(7) 0.6596(7) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.5064(9) 1.0276(8) 0.7462(7) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.5844(10) 1.1324(8) 0.7889(8) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.571803 1.173347 0.845803 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6810(9) 1.1776(8) 0.7485(7) 0.047(3) Uani 1 1 d . . . . .
H20 H 0.736091 1.249631 0.777740 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6973(8) 1.1165(8) 0.6641(7) 0.046(3) Uani 1 1 d . . . . .
C22 C 0.6184(9) 1.0121(8) 0.6202(7) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.630416 0.972952 0.562439 0.054 Uiso 1 1 calc R U . . .
O3 O 0.7191(8) 0.2936(7) 0.0170(6) 0.061(2) Uani 1 1 d D . . . .
S3 S 0.6585(3) 0.2240(2) 0.07490(19) 0.0197(17) Uani 0.648(19) 1 d . U P A 1
S3A S 0.6690(18) 0.2392(18) 0.0876(11) 0.40(4) Uani 0.352(19) 1 d D U P A 2
C23 C 0.5993(13) 0.3175(10) 0.1564(10) 0.071(4) Uani 1 1 d D . . . .
H23A H 0.671683 0.379068 0.193454 0.107 Uiso 1 1 calc R U . A 1
H23B H 0.561050 0.275738 0.197635 0.107 Uiso 1 1 calc R U . A 1
H23C H 0.532761 0.348655 0.122424 0.107 Uiso 1 1 calc R U . A 1
C24 C 0.7912(11) 0.2098(9) 0.1556(8) 0.056(3) Uani 1 1 d D . . . .
H24A H 0.847585 0.170827 0.122486 0.084 Uiso 1 1 calc R U . A 1
H24B H 0.759405 0.165951 0.197804 0.084 Uiso 1 1 calc R U . A 1
H24C H 0.840957 0.284665 0.191523 0.084 Uiso 1 1 calc R U . A 1
O4 O 0.3442(15) 0.1198(14) 0.9057(10) 0.141(6) Uani 1 1 d . . . . .
S4 S 0.2794(3) 0.1501(2) 0.9845(2) 0.0616(7) Uani 1 1 d . . . . .
C25 C 0.2963(12) 0.0502(10) 1.0514(9) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.242609 -0.023589 1.016156 0.101 Uiso 1 1 calc R U . . .
H25B H 0.267743 0.073120 1.109322 0.101 Uiso 1 1 calc R U . . .
H25C H 0.387870 0.045319 1.066011 0.101 Uiso 1 1 calc R U . . .
C26 C 0.1109(12) 0.1066(9) 0.9393(8) 0.061(3) Uani 1 1 d . . . . .
H26A H 0.086340 0.142012 0.887818 0.092 Uiso 1 1 calc R U . . .
H26B H 0.064778 0.129183 0.988269 0.092 Uiso 1 1 calc R U . . .
H26C H 0.087179 0.024429 0.916513 0.092 Uiso 1 1 calc R U . . .
O5 O 0.0808(8) 0.1451(6) 0.1515(6) 0.065(2) Uani 1 1 d . . . . .
S5 S 0.1004(4) 0.2149(3) 0.2484(2) 0.0823(12) Uani 1 1 d . . . . .
C27 C 0.050(2) 0.1150(14) 0.3174(11) 0.118(6) Uani 1 1 d . U . . .
H27A H -0.041795 0.076285 0.291271 0.177 Uiso 1 1 calc R U . . .
H27B H 0.059209 0.155895 0.381949 0.177 Uiso 1 1 calc R U . . .
H27C H 0.104299 0.059358 0.315917 0.177 Uiso 1 1 calc R U . . .
C28 C 0.2670(19) 0.2464(16) 0.2932(16) 0.154(8) Uani 1 1 d . U . . .
H28A H 0.299970 0.177210 0.282257 0.231 Uiso 1 1 calc R U . . .
H28B H 0.285272 0.279447 0.360315 0.231 Uiso 1 1 calc R U . . .
H28C H 0.310188 0.300368 0.262525 0.231 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.052(6) . ?
Pt1 N5 2.052(6) . ?
Pt1 S2 2.288(2) . ?
Pt1 S1 2.3004(19) . ?
Pt1 Pt1 2.7733(10) 2_566 ?
S1 C4 1.722(7) 2_566 ?
S2 C15 1.721(9) 2_566 ?
N1 C4 1.324(9) . ?
N1 N2 1.388(9) . ?
N2 C1 1.290(11) . ?
N3 C4 1.377(9) . ?
N3 C1 1.389(10) . ?
N3 N4 1.419(9) . ?
N4 C5 1.277(11) . ?
N5 C15 1.331(10) . ?
N5 N6 1.405(9) . ?
N6 C12 1.293(10) . ?
N7 C15 1.385(10) . ?
N7 N8 1.387(9) . ?
N7 C12 1.388(11) . ?
N8 C16 1.287(13) . ?
Cl1 C8 1.760(9) . ?
Cl2 C21 1.747(9) . ?
O1 C11 1.339(10) . ?
O1 H1 0.8400 . ?
O2 C18 1.373(12) . ?
O2 H2 0.8400 . ?
C1 C2 1.489(11) . ?
C2 C3 1.30(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.473(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.403(12) . ?
C6 C7 1.405(11) . ?
C7 C8 1.383(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(13) . ?
C9 C10 1.389(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(13) . ?
C10 H10 0.9500 . ?
C12 C13 1.504(12) . ?
C13 C14 1.470(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.459(11) . ?
C16 H16 0.9500 . ?
C17 C22 1.381(13) . ?
C17 C18 1.438(15) . ?
C18 C19 1.375(13) . ?
C19 C20 1.378(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(13) . ?
C22 H22 0.9500 . ?
O3 S3 1.489(8) . ?
O3 S3A 1.490(10) . ?
S3 C24 1.752(12) . ?
S3 C23 1.796(10) . ?
S3A C23 1.645(10) . ?
S3A C24 1.650(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O4 S4 1.494(12) . ?
S4 C26 1.752(12) . ?
S4 C25 1.755(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O5 S5 1.497(8) . ?
S5 C28 1.732(18) . ?
S5 C27 1.836(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N5 91.4(2) . . ?
N1 Pt1 S2 89.32(17) . . ?
N5 Pt1 S2 178.68(17) . . ?
N1 Pt1 S1 179.15(16) . . ?
N5 Pt1 S1 88.10(17) . . ?
S2 Pt1 S1 91.16(7) . . ?
N1 Pt1 Pt1 85.32(16) . 2_566 ?
N5 Pt1 Pt1 85.80(18) . 2_566 ?
S2 Pt1 Pt1 93.16(6) . 2_566 ?
S1 Pt1 Pt1 93.95(5) . 2_566 ?
C4 S1 Pt1 102.0(2) 2_566 . ?
C15 S2 Pt1 103.8(2) 2_566 . ?
C4 N1 N2 110.6(6) . . ?
C4 N1 Pt1 127.8(5) . . ?
N2 N1 Pt1 121.6(5) . . ?
C1 N2 N1 106.8(6) . . ?
C4 N3 C1 107.4(6) . . ?
C4 N3 N4 128.3(6) . . ?
C1 N3 N4 122.3(6) . . ?
C5 N4 N3 113.2(7) . . ?
C15 N5 N6 110.8(6) . . ?
C15 N5 Pt1 128.0(5) . . ?
N6 N5 Pt1 120.6(5) . . ?
C12 N6 N5 105.1(7) . . ?
C15 N7 N8 134.6(7) . . ?
C15 N7 C12 106.0(6) . . ?
N8 N7 C12 119.3(7) . . ?
C16 N8 N7 117.0(7) . . ?
C11 O1 H1 109.5 . . ?
C18 O2 H2 109.5 . . ?
N2 C1 N3 109.4(7) . . ?
N2 C1 C2 128.0(8) . . ?
N3 C1 C2 122.5(7) . . ?
C3 C2 C1 115.7(11) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N3 105.8(6) . . ?
N1 C4 S1 130.9(5) . 2_566 ?
N3 C4 S1 123.3(5) . 2_566 ?
N4 C5 C6 119.3(7) . . ?
N4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C11 C6 C7 120.1(8) . . ?
C11 C6 C5 119.9(7) . . ?
C7 C6 C5 120.0(8) . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 121.6(8) . . ?
C9 C8 Cl1 120.8(7) . . ?
C7 C8 Cl1 117.5(7) . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.9(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
O1 C11 C6 116.5(8) . . ?
O1 C11 C10 123.7(8) . . ?
C6 C11 C10 119.8(8) . . ?
N6 C12 N7 111.7(7) . . ?
N6 C12 C13 124.4(9) . . ?
N7 C12 C13 123.9(8) . . ?
C14 C13 C12 112.4(9) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N7 106.4(7) . . ?
N5 C15 S2 129.0(6) . 2_566 ?
N7 C15 S2 124.6(6) . 2_566 ?
N8 C16 C17 119.8(8) . . ?
N8 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C22 C17 C18 117.4(8) . . ?
C22 C17 C16 124.3(10) . . ?
C18 C17 C16 118.3(8) . . ?
O2 C18 C19 121.6(10) . . ?
O2 C18 C17 116.7(8) . . ?
C19 C18 C17 121.7(9) . . ?
C18 C19 C20 119.5(11) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 119.4(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 121.4(9) . . ?
C22 C21 Cl2 118.7(9) . . ?
C20 C21 Cl2 119.8(7) . . ?
C21 C22 C17 120.5(10) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O3 S3 C24 104.2(5) . . ?
O3 S3 C23 106.5(6) . . ?
C24 S3 C23 96.2(6) . . ?
O3 S3A C23 114.5(12) . . ?
O3 S3A C24 109.3(12) . . ?
C23 S3A C24 106.6(11) . . ?
S3 C23 H23A 109.5 . . ?
S3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S3 C24 H24A 109.5 . . ?
S3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 S4 C26 107.1(8) . . ?
O4 S4 C25 106.2(7) . . ?
C26 S4 C25 98.1(6) . . ?
S4 C25 H25A 109.5 . . ?
S4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C26 H26A 109.5 . . ?
S4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 S5 C28 105.3(8) . . ?
O5 S5 C27 105.5(6) . . ?
C28 S5 C27 99.1(11) . . ?
S5 C27 H27A 109.5 . . ?
S5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S5 C28 H28A 109.5 . . ?
S5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C4 N1 N2 C1 -1.1(9) . . . . ?
Pt1 N1 N2 C1 177.7(5) . . . . ?
C4 N3 N4 C5 63.2(10) . . . . ?
C1 N3 N4 C5 -135.2(8) . . . . ?
C15 N5 N6 C12 1.6(8) . . . . ?
Pt1 N5 N6 C12 173.1(5) . . . . ?
C15 N7 N8 C16 21.8(13) . . . . ?
C12 N7 N8 C16 -162.9(7) . . . . ?
N1 N2 C1 N3 1.3(9) . . . . ?
N1 N2 C1 C2 178.0(9) . . . . ?
C4 N3 C1 N2 -1.2(9) . . . . ?
N4 N3 C1 N2 -166.0(7) . . . . ?
C4 N3 C1 C2 -178.0(8) . . . . ?
N4 N3 C1 C2 17.1(12) . . . . ?
N2 C1 C2 C3 -39(2) . . . . ?
N3 C1 C2 C3 137.1(18) . . . . ?
N2 N1 C4 N3 0.4(8) . . . . ?
Pt1 N1 C4 N3 -178.3(4) . . . . ?
N2 N1 C4 S1 -178.7(5) . . . 2_566 ?
Pt1 N1 C4 S1 2.6(10) . . . 2_566 ?
C1 N3 C4 N1 0.4(8) . . . . ?
N4 N3 C4 N1 164.1(7) . . . . ?
C1 N3 C4 S1 179.6(6) . . . 2_566 ?
N4 N3 C4 S1 -16.7(10) . . . 2_566 ?
N3 N4 C5 C6 -174.7(6) . . . . ?
N4 C5 C6 C11 -160.5(7) . . . . ?
N4 C5 C6 C7 22.3(11) . . . . ?
C11 C6 C7 C8 -0.4(11) . . . . ?
C5 C6 C7 C8 176.8(7) . . . . ?
C6 C7 C8 C9 -0.1(12) . . . . ?
C6 C7 C8 Cl1 -176.8(6) . . . . ?
C7 C8 C9 C10 1.0(13) . . . . ?
Cl1 C8 C9 C10 177.5(7) . . . . ?
C8 C9 C10 C11 -1.3(13) . . . . ?
C7 C6 C11 O1 -178.6(7) . . . . ?
C5 C6 C11 O1 4.2(11) . . . . ?
C7 C6 C11 C10 0.1(12) . . . . ?
C5 C6 C11 C10 -177.1(8) . . . . ?
C9 C10 C11 O1 179.3(8) . . . . ?
C9 C10 C11 C6 0.7(12) . . . . ?
N5 N6 C12 N7 -0.3(8) . . . . ?
N5 N6 C12 C13 179.1(8) . . . . ?
C15 N7 C12 N6 -1.1(9) . . . . ?
N8 N7 C12 N6 -177.5(7) . . . . ?
C15 N7 C12 C13 179.6(8) . . . . ?
N8 N7 C12 C13 3.1(11) . . . . ?
N6 C12 C13 C14 -12.7(13) . . . . ?
N7 C12 C13 C14 166.6(8) . . . . ?
N6 N5 C15 N7 -2.2(8) . . . . ?
Pt1 N5 C15 N7 -172.9(5) . . . . ?
N6 N5 C15 S2 177.0(5) . . . 2_566 ?
Pt1 N5 C15 S2 6.4(10) . . . 2_566 ?
N8 N7 C15 N5 177.7(8) . . . . ?
C12 N7 C15 N5 2.0(8) . . . . ?
N8 N7 C15 S2 -1.7(12) . . . 2_566 ?
C12 N7 C15 S2 -177.3(6) . . . 2_566 ?
N7 N8 C16 C17 178.6(7) . . . . ?
N8 C16 C17 C22 2.2(13) . . . . ?
N8 C16 C17 C18 -177.7(8) . . . . ?
C22 C17 C18 O2 -178.9(8) . . . . ?
C16 C17 C18 O2 1.0(13) . . . . ?
C22 C17 C18 C19 -0.1(13) . . . . ?
C16 C17 C18 C19 179.8(8) . . . . ?
O2 C18 C19 C20 178.0(9) . . . . ?
C17 C18 C19 C20 -0.7(14) . . . . ?
C18 C19 C20 C21 0.6(14) . . . . ?
C19 C20 C21 C22 0.3(14) . . . . ?
C19 C20 C21 Cl2 -178.4(7) . . . . ?
C20 C21 C22 C17 -1.1(14) . . . . ?
Cl2 C21 C22 C17 177.5(7) . . . . ?
C18 C17 C22 C21 1.1(13) . . . . ?
C16 C17 C22 C21 -178.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.84 1.81 2.630(10) 163.3 1_456 yes
O2 H2 O4 0.84 1.73 2.564(14) 169.6 1_565 yes

_refine_diff_density_max         2.379
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.204



####################################################################### 
# 
# 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_ZY40-14R
_database_code_depnum_ccdc_archive 'CCDC 1819834'
loop_
_audit_author_name
_audit_author_address
'Caixia Yuan'
;Shanxi University
China
;
_audit_update_record             
;
2021-02-20 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 Cl4 N16 O4 Pt2 S4, 4(C2 H6 O S)'
_chemical_formula_sum            'C56 H72 Cl4 N16 O8 Pt2 S8'
_chemical_formula_weight         1885.75

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.976(3)
_cell_length_b                   9.5931(14)
_cell_length_c                   24.265(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.284(4)
_cell_angle_gamma                90
_cell_volume                     3712.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.193
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20207
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         24.856
_diffrn_reflns_theta_full        24.856
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6413
_reflns_number_gt                3695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6413
_refine_ls_number_parameters     438
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.05313(3) 0.45536(5) 0.53950(2) 0.04592(16) Uani 1 1 d . . . . .
S1 S 0.15552(18) 0.6050(3) 0.52643(12) 0.0584(8) Uani 1 1 d . . . . .
N1 N 0.0412(5) 0.5014(9) 0.5960(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.0383(6) 0.4625(11) 0.6513(4) 0.065(3) Uani 1 1 d . . . . .
N3 N 0.1625(6) 0.5481(10) 0.6375(4) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.2471(6) 0.5687(12) 0.6507(4) 0.065(3) Uani 1 1 d . . . . .
C1 C 0.1160(7) 0.5503(12) 0.5873(4) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.1105(8) 0.4912(12) 0.6744(5) 0.057(3) Uani 1 1 d . . . . .
C3 C 0.2810(8) 0.6722(14) 0.6281(5) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.248633 0.729638 0.604522 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3708(8) 0.7025(15) 0.6386(4) 0.061(3) Uani 1 1 d . . . . .
C5 C 0.4024(10) 0.8261(15) 0.6217(5) 0.073(4) Uani 1 1 d . . . . .
C6 C 0.4877(9) 0.8521(18) 0.6311(6) 0.094(5) Uani 1 1 d . . . . .
H6 H 0.510356 0.936692 0.620480 0.112 Uiso 1 1 calc R U . . .
C7 C 0.5376(10) 0.754(2) 0.6556(7) 0.106(6) Uani 1 1 d . . . . .
H7 H 0.594336 0.772137 0.662428 0.127 Uiso 1 1 calc R U . . .
C8 C 0.5074(9) 0.6305(17) 0.6703(6) 0.083(4) Uani 1 1 d . . . . .
C9 C 0.4239(9) 0.6017(16) 0.6629(5) 0.083(4) Uani 1 1 d . . . . .
H9 H 0.402689 0.516489 0.673947 0.099 Uiso 1 1 calc R U . . .
C10 C 0.1362(9) 0.4692(17) 0.7339(5) 0.096(5) Uani 1 1 d . . . . .
H10A H 0.191691 0.427834 0.736986 0.115 Uiso 1 1 calc R U . . .
H10B H 0.097586 0.404814 0.749962 0.115 Uiso 1 1 calc R U . . .
C11 C 0.1372(12) 0.607(2) 0.7663(6) 0.125(7) Uani 1 1 d . . . . .
H11A H 0.157865 0.589449 0.804042 0.150 Uiso 1 1 calc R U . . .
H11B H 0.175764 0.671122 0.750052 0.150 Uiso 1 1 calc R U . . .
C12 C 0.0530(15) 0.675(2) 0.7670(8) 0.173(9) Uani 1 1 d . . . . .
H12A H 0.031482 0.690797 0.729827 0.259 Uiso 1 1 calc R U . . .
H12B H 0.058076 0.762001 0.786291 0.259 Uiso 1 1 calc R U . . .
H12C H 0.015398 0.614805 0.785430 0.259 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5748(3) 0.5103(5) 0.7016(3) 0.154(2) Uani 1 1 d . . . . .
O1 O 0.3473(6) 0.9215(10) 0.5992(4) 0.100(3) Uani 1 1 d . . . . .
H1 H 0.372782 0.991657 0.590662 0.150 Uiso 1 1 calc R U . . .
S2 S 0.1093(2) 0.3279(3) 0.45125(12) 0.0599(8) Uani 1 1 d . . . . .
N5 N 0.0028(5) 0.2646(9) 0.5342(3) 0.047(2) Uani 1 1 d . . . . .
N6 N -0.0083(6) 0.1653(10) 0.5730(4) 0.055(3) Uani 1 1 d . . . . .
N7 N 0.0930(5) 0.1051(10) 0.5193(3) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.1601(6) 0.0243(11) 0.5052(4) 0.065(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4007(3) -0.3563(5) 0.48663(19) 0.1234(16) Uani 1 1 d . . . . .
O2 O 0.2283(6) 0.0720(9) 0.3510(4) 0.097(3) Uani 1 1 d . . . . .
H2 H 0.247800 0.077406 0.320495 0.145 Uiso 1 1 calc R U . . .
C13 C 0.0656(7) 0.2338(12) 0.5020(4) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.0480(8) 0.0684(13) 0.5647(5) 0.062(3) Uani 1 1 d . . . . .
C15 C 0.1760(8) 0.0262(13) 0.4541(5) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.142938 0.079031 0.429239 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2460(8) -0.0543(13) 0.4350(5) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.2700(9) -0.0283(14) 0.3813(5) 0.070(4) Uani 1 1 d . . . . .
C18 C 0.3372(8) -0.1052(16) 0.3617(6) 0.079(4) Uani 1 1 d . . . . .
H18 H 0.354939 -0.087008 0.326562 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3769(9) -0.2058(16) 0.3932(6) 0.091(5) Uani 1 1 d . . . . .
H19 H 0.420408 -0.257537 0.379616 0.109 Uiso 1 1 calc R U . . .
C20 C 0.3500(8) -0.2295(14) 0.4472(6) 0.072(4) Uani 1 1 d . . . . .
C21 C 0.2888(8) -0.1535(14) 0.4661(5) 0.070(4) Uani 1 1 d . . . . .
H21 H 0.274133 -0.168008 0.502208 0.084 Uiso 1 1 calc R U . . .
C22 C 0.0637(8) -0.0586(12) 0.5998(5) 0.069(4) Uani 1 1 d . . . . .
H22A H 0.011251 -0.085689 0.615049 0.083 Uiso 1 1 calc R U . . .
H22B H 0.080447 -0.134050 0.576207 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1269(11) -0.0439(17) 0.6451(7) 0.120(6) Uani 1 1 d . U . . .
H23A H 0.129866 -0.130832 0.665544 0.144 Uiso 1 1 calc R U . . .
H23B H 0.180873 -0.029834 0.629597 0.144 Uiso 1 1 calc R U . . .
C24 C 0.1134(14) 0.069(2) 0.6837(7) 0.176(10) Uani 1 1 d . . . . .
H24A H 0.125636 0.156257 0.666753 0.263 Uiso 1 1 calc R U . . .
H24B H 0.149570 0.056248 0.716269 0.263 Uiso 1 1 calc R U . . .
H24C H 0.056013 0.067990 0.693486 0.263 Uiso 1 1 calc R U . . .
O3 O 0.4221(7) 0.1566(12) 0.5837(5) 0.139(4) Uani 1 1 d . U . . .
S3 S 0.3843(4) 0.2848(5) 0.5594(2) 0.1236(17) Uani 1 1 d . . . . .
C25 C 0.2786(11) 0.273(2) 0.5749(8) 0.154(8) Uani 1 1 d . . . . .
H25A H 0.259707 0.178448 0.569712 0.231 Uiso 1 1 calc R U . . .
H25B H 0.245524 0.333409 0.550904 0.231 Uiso 1 1 calc R U . . .
H25C H 0.272771 0.299886 0.612575 0.231 Uiso 1 1 calc R U . . .
C26 C 0.3687(13) 0.248(2) 0.4896(8) 0.174(8) Uani 1 1 d . U . . .
H26A H 0.421682 0.247143 0.472868 0.261 Uiso 1 1 calc R U . . .
H26B H 0.333008 0.317294 0.472268 0.261 Uiso 1 1 calc R U . . .
H26C H 0.342717 0.157763 0.485099 0.261 Uiso 1 1 calc R U . . .
O4 O 0.2878(10) 0.1127(15) 0.2567(5) 0.166(6) Uani 1 1 d . . . . .
S4 S 0.3465(7) 0.0825(10) 0.2218(3) 0.107(5) Uani 0.564(17) 1 d . . P A 1
S4A S 0.2817(8) 0.1157(13) 0.2027(5) 0.096(5) Uani 0.436(17) 1 d . . P A 2
C27 C 0.3107(16) -0.044(2) 0.1783(9) 0.222(13) Uani 1 1 d . . . . .
H27A H 0.352909 -0.065796 0.153046 0.333 Uiso 1 1 calc R U . A 1
H27B H 0.297885 -0.125426 0.199034 0.333 Uiso 1 1 calc R U . A 1
H27C H 0.261018 -0.011862 0.158008 0.333 Uiso 1 1 calc R U . A 1
C28 C 0.3619(11) 0.212(2) 0.1759(7) 0.149(8) Uani 1 1 d . . . . .
H28A H 0.404697 0.184869 0.151928 0.224 Uiso 1 1 calc R U . A 1
H28B H 0.310640 0.229731 0.154471 0.224 Uiso 1 1 calc R U . A 1
H28C H 0.379076 0.295334 0.195494 0.224 Uiso 1 1 calc R U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.027(9) . ?
Pt1 N5 2.044(9) . ?
Pt1 S2 2.281(3) 3_566 ?
Pt1 S1 2.296(3) 3_566 ?
Pt1 Pt1 2.7684(9) 3_566 ?
S1 C1 1.721(11) . ?
N1 C1 1.313(12) . ?
N1 N2 1.396(11) . ?
N2 C2 1.282(13) . ?
N3 C2 1.369(14) . ?
N3 N4 1.386(12) . ?
N3 C1 1.390(11) . ?
N4 C3 1.270(14) . ?
C2 C10 1.495(15) . ?
C3 C4 1.471(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(16) . ?
C4 C9 1.394(16) . ?
C5 O1 1.363(14) . ?
C5 C6 1.391(17) . ?
C6 C7 1.352(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.330(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.365(17) . ?
C8 Cl1 1.724(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.54(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.49(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O1 H1 0.8200 . ?
S2 C13 1.709(11) . ?
N5 C13 1.338(12) . ?
N5 N6 1.359(11) . ?
N6 C14 1.317(13) . ?
N7 C13 1.367(13) . ?
N7 N8 1.381(12) . ?
N7 C14 1.396(14) . ?
N8 C15 1.280(13) . ?
Cl2 C20 1.720(13) . ?
O2 C17 1.362(14) . ?
O2 H2 0.8200 . ?
C14 C22 1.499(15) . ?
C15 C16 1.456(16) . ?
C15 H15 0.9300 . ?
C16 C21 1.373(15) . ?
C16 C17 1.402(16) . ?
C17 C18 1.408(16) . ?
C18 C19 1.364(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.422(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.321(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.457(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.45(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O3 S3 1.477(10) . ?
S3 C26 1.735(18) . ?
S3 C25 1.754(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O4 S4A 1.308(14) . ?
O4 S4 1.331(14) . ?
S4 C27 1.685(19) . ?
S4 C28 1.696(17) . ?
S4A C27 1.71(2) . ?
S4A C28 1.737(19) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N1 Pt1 N5 85.8(3) . . ?
N1 Pt1 S2 90.9(2) . 3_566 ?
N5 Pt1 S2 176.7(2) . 3_566 ?
N1 Pt1 S1 177.1(3) . 3_566 ?
N5 Pt1 S1 91.5(2) . 3_566 ?
S2 Pt1 S1 91.71(12) 3_566 3_566 ?
N1 Pt1 Pt1 86.5(3) . 3_566 ?
N5 Pt1 Pt1 86.9(2) . 3_566 ?
S2 Pt1 Pt1 92.67(8) 3_566 3_566 ?
S1 Pt1 Pt1 92.07(8) 3_566 3_566 ?
C1 S1 Pt1 103.8(4) . 3_566 ?
C1 N1 N2 109.3(8) . . ?
C1 N1 Pt1 128.1(7) . . ?
N2 N1 Pt1 121.9(7) . . ?
C2 N2 N1 106.5(9) . . ?
C2 N3 N4 121.8(9) . . ?
C2 N3 C1 105.4(9) . . ?
N4 N3 C1 131.7(9) . . ?
C3 N4 N3 116.5(10) . . ?
N1 C1 N3 107.4(9) . . ?
N1 C1 S1 129.0(8) . . ?
N3 C1 S1 123.6(8) . . ?
N2 C2 N3 111.4(10) . . ?
N2 C2 C10 125.6(12) . . ?
N3 C2 C10 123.0(10) . . ?
N4 C3 C4 121.0(12) . . ?
N4 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C9 120.3(13) . . ?
C5 C4 C3 119.7(13) . . ?
C9 C4 C3 119.9(13) . . ?
C4 C5 O1 117.6(13) . . ?
C4 C5 C6 119.0(14) . . ?
O1 C5 C6 123.4(14) . . ?
C7 C6 C5 119.5(16) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 121.7(15) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.7(15) . . ?
C7 C8 Cl1 119.0(12) . . ?
C9 C8 Cl1 120.3(13) . . ?
C8 C9 C4 118.8(14) . . ?
C8 C9 H9 120.6 . . ?
C4 C9 H9 120.6 . . ?
C2 C10 C11 111.5(12) . . ?
C2 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C2 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 113.4(15) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 O1 H1 109.5 . . ?
C13 S2 Pt1 103.4(4) . 3_566 ?
C13 N5 N6 112.5(9) . . ?
C13 N5 Pt1 125.4(8) . . ?
N6 N5 Pt1 120.6(7) . . ?
C14 N6 N5 105.7(9) . . ?
C13 N7 N8 132.1(10) . . ?
C13 N7 C14 107.4(9) . . ?
N8 N7 C14 119.7(10) . . ?
C15 N8 N7 115.6(10) . . ?
C17 O2 H2 109.5 . . ?
N5 C13 N7 105.0(9) . . ?
N5 C13 S2 130.9(9) . . ?
N7 C13 S2 124.1(8) . . ?
N6 C14 N7 109.3(10) . . ?
N6 C14 C22 125.5(11) . . ?
N7 C14 C22 125.2(11) . . ?
N8 C15 C16 120.0(12) . . ?
N8 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C21 C16 C17 118.7(12) . . ?
C21 C16 C15 124.1(12) . . ?
C17 C16 C15 117.3(12) . . ?
O2 C17 C16 118.5(12) . . ?
O2 C17 C18 123.1(13) . . ?
C16 C17 C18 118.4(13) . . ?
C19 C18 C17 121.3(14) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.3(13) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 120.0(13) . . ?
C21 C20 Cl2 122.1(11) . . ?
C19 C20 Cl2 117.9(11) . . ?
C20 C21 C16 123.2(13) . . ?
C20 C21 H21 118.4 . . ?
C16 C21 H21 118.4 . . ?
C23 C22 C14 115.9(12) . . ?
C23 C22 H22A 108.3 . . ?
C14 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C14 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 115.8(15) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 S3 C26 104.5(10) . . ?
O3 S3 C25 103.7(8) . . ?
C26 S3 C25 96.3(9) . . ?
S3 C25 H25A 109.5 . . ?
S3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S3 C26 H26A 109.5 . . ?
S3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 S4 C27 109.2(12) . . ?
O4 S4 C28 113.1(11) . . ?
C27 S4 C28 99.9(12) . . ?
O4 S4A C27 108.7(13) . . ?
O4 S4A C28 111.9(12) . . ?
C27 S4A C28 97.2(12) . . ?
S4 C27 H27A 109.5 . . ?
S4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S4 C28 H28A 109.5 . . ?
S4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C1 N1 N2 C2 1.2(13) . . . . ?
Pt1 N1 N2 C2 172.3(8) . . . . ?
C2 N3 N4 C3 -148.5(12) . . . . ?
C1 N3 N4 C3 45.5(17) . . . . ?
N2 N1 C1 N3 -1.9(12) . . . . ?
Pt1 N1 C1 N3 -172.3(7) . . . . ?
N2 N1 C1 S1 176.6(9) . . . . ?
Pt1 N1 C1 S1 6.1(16) . . . . ?
C2 N3 C1 N1 1.9(12) . . . . ?
N4 N3 C1 N1 169.5(11) . . . . ?
C2 N3 C1 S1 -176.7(9) . . . . ?
N4 N3 C1 S1 -9.0(18) . . . . ?
Pt1 S1 C1 N1 -7.7(12) 3_566 . . . ?
Pt1 S1 C1 N3 170.5(9) 3_566 . . . ?
N1 N2 C2 N3 0.1(14) . . . . ?
N1 N2 C2 C10 179.1(12) . . . . ?
N4 N3 C2 N2 -170.4(10) . . . . ?
C1 N3 C2 N2 -1.2(14) . . . . ?
N4 N3 C2 C10 10.6(18) . . . . ?
C1 N3 C2 C10 179.8(12) . . . . ?
N3 N4 C3 C4 -179.1(10) . . . . ?
N4 C3 C4 C5 -168.7(12) . . . . ?
N4 C3 C4 C9 14.8(18) . . . . ?
C9 C4 C5 O1 -178.7(12) . . . . ?
C3 C4 C5 O1 4.8(18) . . . . ?
C9 C4 C5 C6 -2.3(19) . . . . ?
C3 C4 C5 C6 -178.8(12) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
O1 C5 C6 C7 177.4(14) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C6 C7 C8 Cl1 -179.9(13) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
Cl1 C8 C9 C4 178.6(10) . . . . ?
C5 C4 C9 C8 1(2) . . . . ?
C3 C4 C9 C8 177.6(12) . . . . ?
N2 C2 C10 C11 -103.5(16) . . . . ?
N3 C2 C10 C11 75.4(17) . . . . ?
C2 C10 C11 C12 63(2) . . . . ?
C13 N5 N6 C14 -0.8(12) . . . . ?
Pt1 N5 N6 C14 -167.4(7) . . . . ?
C13 N7 N8 C15 -38.8(18) . . . . ?
C14 N7 N8 C15 152.5(11) . . . . ?
N6 N5 C13 N7 3.1(12) . . . . ?
Pt1 N5 C13 N7 168.9(6) . . . . ?
N6 N5 C13 S2 -174.7(8) . . . . ?
Pt1 N5 C13 S2 -8.9(15) . . . . ?
N8 N7 C13 N5 -173.8(10) . . . . ?
C14 N7 C13 N5 -4.1(12) . . . . ?
N8 N7 C13 S2 4.2(17) . . . . ?
C14 N7 C13 S2 173.9(8) . . . . ?
Pt1 S2 C13 N5 10.8(11) 3_566 . . . ?
Pt1 S2 C13 N7 -166.7(9) 3_566 . . . ?
N5 N6 C14 N7 -1.8(12) . . . . ?
N5 N6 C14 C22 175.9(11) . . . . ?
C13 N7 C14 N6 3.8(13) . . . . ?
N8 N7 C14 N6 175.0(9) . . . . ?
C13 N7 C14 C22 -174.0(11) . . . . ?
N8 N7 C14 C22 -2.7(17) . . . . ?
N7 N8 C15 C16 179.3(10) . . . . ?
N8 C15 C16 C21 12.0(19) . . . . ?
N8 C15 C16 C17 -168.4(12) . . . . ?
C21 C16 C17 O2 -178.9(11) . . . . ?
C15 C16 C17 O2 1.5(18) . . . . ?
C21 C16 C17 C18 -0.1(19) . . . . ?
C15 C16 C17 C18 -179.7(11) . . . . ?
O2 C17 C18 C19 -179.3(13) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C18 C19 C20 Cl2 -179.8(11) . . . . ?
C19 C20 C21 C16 3(2) . . . . ?
Cl2 C20 C21 C16 -178.3(10) . . . . ?
C17 C16 C21 C20 -2(2) . . . . ?
C15 C16 C21 C20 177.2(13) . . . . ?
N6 C14 C22 C23 -91.0(16) . . . . ?
N7 C14 C22 C23 86.4(16) . . . . ?
C14 C22 C23 C24 56(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.82 1.78 2.591(14) 169.5 1_565 yes
O2 H2 O4 0.82 1.74 2.556(14) 172.4 . yes

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.140



