#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:43:28 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706718
loop_
_publ_author_name
'Wang, Jianwei'
'Li, Xinhua'
'Yuan, Caixia'
'Su, Feng'
'Wu, Yan-Bo'
'Lu, Liping'
'Zhu, Miaoli'
'Xing, Shu'
'Fu, Xueqi'
_publ_section_title
;
 Syntheses, crystal structures, and biological evaluations of new
 dinuclear platinum(ii) complexes with 1,2,4-triazole derivatives as
 bridging ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4527
_journal_page_last               4538
_journal_paper_doi               10.1039/d0dt03285a
_journal_volume                  50
_journal_year                    2021
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-20 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.284(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.976(3)
_cell_length_b                   9.5931(14)
_cell_length_c                   24.265(4)
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.71
_cell_volume                     3712.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20207
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.856
_diffrn_reflns_theta_max         24.856
_diffrn_reflns_theta_min         1.488
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0575
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3695
_reflns_number_total             6413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03285a2.cif
_cod_data_source_block           ZY40-14R
_cod_depositor_comments
'Adding full bibliography for 7706716--7706718.cif.'
_cod_original_cell_volume        3712.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706718
_shelx_shelxl_version_number     2018/3
_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'
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
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'
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_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_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
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) . . . . ?
