#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316977.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_4316977
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Zhengtao Xu'
'Jun He'
'Matthias Zeller'
'Allen D. Hunter'
'Rodolphe Clérac'
'Corine Mathonière'
'Stephen Sin-Yin Chui'
'Chi-Ming Che'
_publ_section_title
;
 Coordination Networks from Cu Cations and
 Tetrakis(methylthio)benzenedicarboxylic Acid: Tunable Bonding Patterns
 and Selective Sensing for NH3 Gas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10191
_journal_page_last               10198
_journal_paper_doi               10.1021/ic101501p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C12 H13 Cu O4 S4, 2(C6 H7 O2 S2)'
_chemical_formula_sum            'C24 H27 Cu O8 S8'
_chemical_formula_weight         763.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.9520(10)
_cell_angle_beta                 110.5190(10)
_cell_angle_gamma                109.6060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6326(7)
_cell_length_b                   13.4328(10)
_cell_length_c                   13.4775(10)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8235
_cell_measurement_theta_min      2.352
_cell_volume                     1515.65(19)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15334
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+1.0070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                6851
_reflns_number_total             7421
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic101501p_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62645(18) 0.46200(12) 0.53543(12) 0.0121(3) Uani 1 1 d . . .
C2 C 0.52286(18) 0.43869(12) 0.42709(12) 0.0115(3) Uani 1 1 d . . .
C3 C 0.39778(18) 0.47623(12) 0.39056(12) 0.0118(3) Uani 1 1 d . . .
C4 C 0.54760(18) 0.37336(12) 0.34601(12) 0.0125(3) Uani 1 1 d . . .
C5 C 0.9594(2) 0.52919(15) 0.61572(15) 0.0218(3) Uani 1 1 d . . .
H5A H 0.9580 0.5667 0.5545 0.033 Uiso 1 1 calc R . .
H5B H 1.0536 0.5095 0.6401 0.033 Uiso 1 1 calc R . .
H5C H 0.9631 0.5763 0.6745 0.033 Uiso 1 1 calc R . .
C6 C 0.3771(2) 0.56901(15) 0.21208(14) 0.0225(4) Uani 1 1 d . . .
H6A H 0.3855 0.6308 0.2578 0.034 Uiso 1 1 calc R . .
H6B H 0.3164 0.5696 0.1368 0.034 Uiso 1 1 calc R . .
H6C H 0.4843 0.5730 0.2207 0.034 Uiso 1 1 calc R . .
C13 C 0.89560(17) 0.90200(11) 0.43293(12) 0.0097(3) Uani 1 1 d . . .
C14 C 1.03461(17) 0.96089(12) 0.41658(11) 0.0097(3) Uani 1 1 d . . .
C17 C 0.8339(2) 0.68709(13) 0.43385(14) 0.0183(3) Uani 1 1 d . . .
H17A H 0.9481 0.7076 0.4494 0.027 Uiso 1 1 calc R . .
H17B H 0.7765 0.6130 0.3953 0.027 Uiso 1 1 calc R . .
H17C H 0.8180 0.6928 0.5014 0.027 Uiso 1 1 calc R . .
C18 C 1.2285(2) 0.86263(14) 0.37644(14) 0.0203(3) Uani 1 1 d . . .
H18A H 1.3202 0.9178 0.4330 0.030 Uiso 1 1 calc R . .
H18B H 1.2639 0.8365 0.3245 0.030 Uiso 1 1 calc R . .
H18C H 1.1807 0.8028 0.4086 0.030 Uiso 1 1 calc R . .
C19 C 0.57411(17) 0.61219(11) 0.02531(12) 0.0098(3) Uani 1 1 d . . .
C20 C 0.65919(17) 0.54768(12) 0.07350(11) 0.0099(3) Uani 1 1 d . . .
C21 C 0.58507(17) 0.43567(12) 0.04650(11) 0.0096(3) Uani 1 1 d . . .
C22 C 0.67975(17) 0.36330(11) 0.08479(12) 0.0107(3) Uani 1 1 d . . .
C23 C 0.7486(2) 0.78595(14) -0.04600(14) 0.0200(3) Uani 1 1 d . . .
H23A H 0.8274 0.7522 -0.0355 0.030 Uiso 1 1 calc R . .
H23B H 0.8013 0.8638 -0.0380 0.030 Uiso 1 1 calc R . .
H23C H 0.6649 0.7580 -0.1182 0.030 Uiso 1 1 calc R . .
C24 C 0.9827(2) 0.59660(14) 0.10826(15) 0.0209(3) Uani 1 1 d . . .
H24A H 0.9631 0.5211 0.0869 0.031 Uiso 1 1 calc R . .
H24B H 1.0945 0.6338 0.1567 0.031 Uiso 1 1 calc R . .
H24C H 0.9598 0.6303 0.0442 0.031 Uiso 1 1 calc R . .
Cu1 Cu 0.85773(2) 0.775801(15) 0.216129(15) 0.01302(5) Uani 1 1 d . . .
O1 O 0.63422(13) 0.42957(9) 0.29938(9) 0.0143(2) Uani 1 1 d . . .
H1 H 0.6423 0.3888 0.2549 0.021 Uiso 1 1 calc R . .
O2 O 0.48595(14) 0.27457(9) 0.32903(9) 0.0160(2) Uani 1 1 d . . .
O7 O 0.68897(13) 0.32954(9) 0.17301(9) 0.0141(2) Uani 1 1 d . . .
O8 O 0.73914(14) 0.34102(9) 0.02395(9) 0.0155(2) Uani 1 1 d . . .
S1 S 0.78075(5) 0.40914(3) 0.57519(3) 0.01515(8) Uani 1 1 d . . .
S2 S 0.27595(5) 0.44651(3) 0.25080(3) 0.01575(8) Uani 1 1 d . . .
S5 S 0.75843(4) 0.77595(3) 0.35119(3) 0.01195(8) Uani 1 1 d . . .
S6 S 1.08095(4) 0.91970(3) 0.30809(3) 0.01077(7) Uani 1 1 d . . .
S7 S 0.66001(4) 0.75595(3) 0.05392(3) 0.01200(8) Uani 1 1 d . . .
S8 S 0.85406(4) 0.60498(3) 0.17674(3) 0.01170(8) Uani 1 1 d . . .
C15 C 0.86181(17) 0.94100(12) 0.51556(12) 0.0098(3) Uani 1 1 d . . .
C16 C 0.71010(18) 0.87873(12) 0.53223(12) 0.0115(3) Uani 1 1 d . . .
O5 O 0.73134(13) 0.81030(9) 0.59833(9) 0.0159(2) Uani 1 1 d . . .
H5D H 0.6519 0.7864 0.6154 0.024 Uiso 1 1 calc R . .
O6 O 0.58794(13) 0.89407(10) 0.48950(9) 0.0175(2) Uani 1 1 d . . .
C7 C 0.65421(19) 0.02489(12) 0.07876(13) 0.0143(3) Uani 1 1 d . . .
C8 C 0.5201(2) -0.02308(12) 0.10433(13) 0.0147(3) Uani 1 1 d . . .
C9 C 0.36801(19) -0.04756(12) 0.02517(13) 0.0145(3) Uani 1 1 d . . .
C10 C 0.2221(2) -0.09716(13) 0.05257(14) 0.0187(3) Uani 1 1 d . . .
C11 C 0.8869(3) 0.15841(17) 0.27046(18) 0.0365(5) Uani 1 1 d . . .
H11A H 0.8415 0.1271 0.3220 0.055 Uiso 1 1 calc R . .
H11B H 0.8353 0.2069 0.2365 0.055 Uiso 1 1 calc R . .
H11C H 1.0018 0.1986 0.3081 0.055 Uiso 1 1 calc R . .
C12A C 0.5117(3) 0.05295(16) 0.29369(16) 0.0283(4) Uani 1 1 d . . .
H12A H 0.4021 0.0491 0.2558 0.042 Uiso 1 1 calc R . .
H12B H 0.5868 0.1208 0.2882 0.042 Uiso 1 1 calc R . .
H12C H 0.5311 0.0490 0.3696 0.042 Uiso 1 1 calc R . .
O3 O 0.15096(16) -0.20336(10) 0.02905(12) 0.0262(3) Uani 1 1 d . . .
H3 H 0.2022 -0.2291 0.0036 0.039 Uiso 1 1 calc R . .
O4 O 0.17138(16) -0.04394(10) 0.09323(11) 0.0251(3) Uani 1 1 d . . .
S3 S 0.85437(5) 0.05333(4) 0.16934(4) 0.02092(9) Uani 1 1 d . . .
S4 S 0.53941(5) -0.05845(3) 0.23338(3) 0.01950(9) Uani 1 1 d . . .
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'
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'
Cu Cu 0.3201 1.2651 '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
C2 C1 C3 118.80(14) . 2_666 ?
C2 C1 S1 118.88(11) . . ?
C3 C1 S1 122.29(12) 2_666 . ?
C3 C2 C1 121.92(13) . . ?
C3 C2 C4 118.36(13) . . ?
C1 C2 C4 119.71(13) . . ?
C2 C3 C1 119.27(14) . 2_666 ?
C2 C3 S2 118.93(11) . . ?
C1 C3 S2 121.79(12) 2_666 . ?
O2 C4 O1 125.56(14) . . ?
O2 C4 C2 120.31(13) . . ?
O1 C4 C2 114.13(13) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C13 C14 120.29(13) . . ?
C15 C13 S5 117.84(11) . . ?
C14 C13 S5 121.86(11) . . ?
C15 C14 C13 118.94(13) 2_776 . ?
C15 C14 S6 118.07(11) 2_776 . ?
C13 C14 S6 122.91(11) . . ?
S5 C17 H17A 109.5 . . ?
S5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S6 C18 H18A 109.5 . . ?
S6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 119.96(13) 2_665 . ?
C21 C19 S7 117.32(11) 2_665 . ?
C20 C19 S7 122.71(11) . . ?
C21 C20 C19 119.68(13) . . ?
C21 C20 S8 118.79(11) . . ?
C19 C20 S8 121.32(11) . . ?
C19 C21 C20 120.34(13) 2_665 . ?
C19 C21 C22 118.16(12) 2_665 . ?
C20 C21 C22 121.19(13) . . ?
O8 C22 O7 125.35(14) . . ?
O8 C22 C21 115.27(13) . . ?
O7 C22 C21 119.37(13) . . ?
S7 C23 H23A 109.5 . . ?
S7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S8 C24 H24A 109.5 . . ?
S8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S6 Cu1 S7 129.519(16) . . ?
S6 Cu1 S8 124.225(16) . . ?
S7 Cu1 S8 92.026(14) . . ?
S6 Cu1 S5 92.770(15) . . ?
S7 Cu1 S5 109.162(16) . . ?
S8 Cu1 S5 108.115(15) . . ?
C4 O1 H1 109.5 . . ?
C1 S1 C5 102.28(8) . . ?
C3 S2 C6 98.72(8) . . ?
C13 S5 C17 99.48(7) . . ?
C13 S5 Cu1 99.80(5) . . ?
C17 S5 Cu1 102.66(6) . . ?
C14 S6 C18 101.55(8) . . ?
C14 S6 Cu1 101.20(5) . . ?
C18 S6 Cu1 104.20(6) . . ?
C19 S7 C23 101.64(7) . . ?
C19 S7 Cu1 98.27(5) . . ?
C23 S7 Cu1 108.54(6) . . ?
C20 S8 C24 103.19(8) . . ?
C20 S8 Cu1 98.72(5) . . ?
C24 S8 Cu1 115.32(6) . . ?
C13 C15 C14 120.77(13) . 2_776 ?
C13 C15 C16 120.51(13) . . ?
C14 C15 C16 118.71(13) 2_776 . ?
O6 C16 O5 126.09(14) . . ?
O6 C16 C15 121.90(14) . . ?
O5 C16 C15 111.99(12) . . ?
C16 O5 H5D 109.5 . . ?
C9 C7 C8 119.19(14) 2_655 . ?
C9 C7 S3 116.95(12) 2_655 . ?
C8 C7 S3 123.78(12) . . ?
C9 C8 C7 119.05(14) . . ?
C9 C8 S4 119.35(12) . . ?
C7 C8 S4 121.55(12) . . ?
C8 C9 C7 121.76(14) . 2_655 ?
C8 C9 C10 119.53(15) . . ?
C7 C9 C10 118.69(14) 2_655 . ?
O4 C10 O3 120.71(15) . . ?
O4 C10 C9 122.35(15) . . ?
O3 C10 C9 116.94(14) . . ?
S3 C11 H11A 109.5 . . ?
S3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S4 C12A H12A 109.5 . . ?
S4 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
S4 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 O3 H3 109.5 . . ?
C7 S3 C11 103.05(8) . . ?
C8 S4 C12A 99.80(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(2) . ?
C1 C3 1.405(2) 2_666 ?
C1 S1 1.7822(15) . ?
C2 C3 1.399(2) . ?
C2 C4 1.510(2) . ?
C3 C1 1.405(2) 2_666 ?
C3 S2 1.7802(15) . ?
C4 O2 1.2334(19) . ?
C4 O1 1.2800(18) . ?
C5 S1 1.8105(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 S2 1.8080(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 C15 1.396(2) . ?
C13 C14 1.405(2) . ?
C13 S5 1.7826(15) . ?
C14 C15 1.402(2) 2_776 ?
C14 S6 1.7920(15) . ?
C17 S5 1.8165(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 S6 1.8213(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.399(2) 2_665 ?
C19 C20 1.409(2) . ?
C19 S7 1.7932(15) . ?
C20 C21 1.402(2) . ?
C20 S8 1.7828(15) . ?
C21 C19 1.399(2) 2_665 ?
C21 C22 1.530(2) . ?
C22 O8 1.2314(18) . ?
C22 O7 1.2715(18) . ?
C23 S7 1.8212(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 S8 1.8131(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cu1 S6 2.2528(4) . ?
Cu1 S7 2.2756(4) . ?
Cu1 S8 2.3233(4) . ?
Cu1 S5 2.3345(4) . ?
O1 H1 0.8400 . ?
C15 C14 1.402(2) 2_776 ?
C15 C16 1.519(2) . ?
C16 O6 1.2061(19) . ?
C16 O5 1.3171(19) . ?
O5 H5D 0.8400 . ?
C7 C9 1.401(2) 2_655 ?
C7 C8 1.404(2) . ?
C7 S3 1.7826(16) . ?
C8 C9 1.397(2) . ?
C8 S4 1.7817(16) . ?
C9 C7 1.401(2) 2_655 ?
C9 C10 1.519(2) . ?
C10 O4 1.203(2) . ?
C10 O3 1.329(2) . ?
C11 S3 1.795(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12A S4 1.8192(19) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
O3 H3 0.8400 . ?
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
O1 H1 O7 0.84 1.61 2.4359(15) 169.0 .
O5 H5D O2 0.84 1.73 2.5593(16) 167.4 2_666
O3 H3 O8 0.84 1.84 2.6085(16) 150.8 2_655
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
C3 C1 C2 C3 0.8(2) 2_666 . . . ?
S1 C1 C2 C3 179.07(12) . . . . ?
C3 C1 C2 C4 179.42(13) 2_666 . . . ?
S1 C1 C2 C4 -2.3(2) . . . . ?
C1 C2 C3 C1 -0.8(2) . . . 2_666 ?
C4 C2 C3 C1 -179.44(13) . . . 2_666 ?
C1 C2 C3 S2 177.94(12) . . . . ?
C4 C2 C3 S2 -0.67(19) . . . . ?
C3 C2 C4 O2 -93.54(18) . . . . ?
C1 C2 C4 O2 87.82(19) . . . . ?
C3 C2 C4 O1 86.07(17) . . . . ?
C1 C2 C4 O1 -92.57(17) . . . . ?
C15 C13 C14 C15 0.0(2) . . . 2_776 ?
S5 C13 C14 C15 -179.40(11) . . . 2_776 ?
C15 C13 C14 S6 -176.63(11) . . . . ?
S5 C13 C14 S6 3.96(18) . . . . ?
C21 C19 C20 C21 2.0(2) 2_665 . . . ?
S7 C19 C20 C21 -179.31(11) . . . . ?
C21 C19 C20 S8 -172.70(11) 2_665 . . . ?
S7 C19 C20 S8 5.99(18) . . . . ?
C19 C20 C21 C19 -2.0(2) . . . 2_665 ?
S8 C20 C21 C19 172.83(11) . . . 2_665 ?
C19 C20 C21 C22 171.46(13) . . . . ?
S8 C20 C21 C22 -13.71(18) . . . . ?
C19 C21 C22 O8 83.70(17) 2_665 . . . ?
C20 C21 C22 O8 -89.90(17) . . . . ?
C19 C21 C22 O7 -94.94(17) 2_665 . . . ?
C20 C21 C22 O7 91.46(17) . . . . ?
C2 C1 S1 C5 113.93(13) . . . . ?
C3 C1 S1 C5 -67.90(14) 2_666 . . . ?
C2 C3 S2 C6 -95.55(13) . . . . ?
C1 C3 S2 C6 83.20(14) 2_666 . . . ?
C15 C13 S5 C17 -85.23(13) . . . . ?
C14 C13 S5 C17 94.19(13) . . . . ?
C15 C13 S5 Cu1 170.03(11) . . . . ?
C14 C13 S5 Cu1 -10.55(13) . . . . ?
S6 Cu1 S5 C13 10.57(5) . . . . ?
S7 Cu1 S5 C13 -123.16(5) . . . . ?
S8 Cu1 S5 C13 138.03(5) . . . . ?
S6 Cu1 S5 C17 -91.56(6) . . . . ?
S7 Cu1 S5 C17 134.71(6) . . . . ?
S8 Cu1 S5 C17 35.91(6) . . . . ?
C15 C14 S6 C18 81.57(13) 2_776 . . . ?
C13 C14 S6 C18 -101.75(13) . . . . ?
C15 C14 S6 Cu1 -171.23(11) 2_776 . . . ?
C13 C14 S6 Cu1 5.45(13) . . . . ?
S7 Cu1 S6 C14 108.67(5) . . . . ?
S8 Cu1 S6 C14 -123.27(5) . . . . ?
S5 Cu1 S6 C14 -9.10(5) . . . . ?
S7 Cu1 S6 C18 -146.23(6) . . . . ?
S8 Cu1 S6 C18 -18.16(6) . . . . ?
S5 Cu1 S6 C18 96.00(6) . . . . ?
C21 C19 S7 C23 -92.27(12) 2_665 . . . ?
C20 C19 S7 C23 89.00(14) . . . . ?
C21 C19 S7 Cu1 156.76(10) 2_665 . . . ?
C20 C19 S7 Cu1 -21.97(13) . . . . ?
S6 Cu1 S7 C19 162.01(5) . . . . ?
S8 Cu1 S7 C19 22.65(5) . . . . ?
S5 Cu1 S7 C19 -87.32(5) . . . . ?
S6 Cu1 S7 C23 56.71(6) . . . . ?
S8 Cu1 S7 C23 -82.64(6) . . . . ?
S5 Cu1 S7 C23 167.38(6) . . . . ?
C21 C20 S8 C24 79.99(13) . . . . ?
C19 C20 S8 C24 -105.27(13) . . . . ?
C21 C20 S8 Cu1 -161.30(11) . . . . ?
C19 C20 S8 Cu1 13.44(12) . . . . ?
S6 Cu1 S8 C20 -163.35(5) . . . . ?
S7 Cu1 S8 C20 -20.78(5) . . . . ?
S5 Cu1 S8 C20 90.14(5) . . . . ?
S6 Cu1 S8 C24 -54.21(7) . . . . ?
S7 Cu1 S8 C24 88.37(7) . . . . ?
S5 Cu1 S8 C24 -160.71(7) . . . . ?
C14 C13 C15 C14 0.0(2) . . . 2_776 ?
S5 C13 C15 C14 179.42(11) . . . 2_776 ?
C14 C13 C15 C16 178.80(13) . . . . ?
S5 C13 C15 C16 -1.77(19) . . . . ?
C13 C15 C16 O6 -91.08(19) . . . . ?
C14 C15 C16 O6 87.75(18) 2_776 . . . ?
C13 C15 C16 O5 89.96(16) . . . . ?
C14 C15 C16 O5 -91.21(16) 2_776 . . . ?
C9 C7 C8 C9 0.4(2) 2_655 . . . ?
S3 C7 C8 C9 -176.27(12) . . . . ?
C9 C7 C8 S4 177.73(12) 2_655 . . . ?
S3 C7 C8 S4 1.1(2) . . . . ?
C7 C8 C9 C7 -0.4(3) . . . 2_655 ?
S4 C8 C9 C7 -177.80(12) . . . 2_655 ?
C7 C8 C9 C10 -178.63(14) . . . . ?
S4 C8 C9 C10 4.0(2) . . . . ?
C8 C9 C10 O4 84.5(2) . . . . ?
C7 C9 C10 O4 -93.7(2) 2_655 . . . ?
C8 C9 C10 O3 -95.82(19) . . . . ?
C7 C9 C10 O3 85.91(19) 2_655 . . . ?
C9 C7 S3 C11 114.63(15) 2_655 . . . ?
C8 C7 S3 C11 -68.63(16) . . . . ?
C9 C8 S4 C12A -81.25(14) . . . . ?
C7 C8 S4 C12A 101.42(15) . . . . ?
