#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316978.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_4316978
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_sum            'C24 H29 Cu3 O11 S8'
_chemical_formula_weight         940.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.523(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1697(15)
_cell_length_b                   19.930(2)
_cell_length_c                   13.1750(15)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.19
_cell_volume                     3331.9(6)
_computing_cell_refinement       'Apex2 v2008.2-4 '
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4 '
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24256
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+2.6563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                7262
_reflns_number_total             8250
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic101501p_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        3332.0(7)
_cod_database_code               4316978
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2928(4) 0.4829(3) 0.5346(4) 0.0306(11) Uani 1 1 d . . .
C2 C 0.4437(4) 0.4407(2) 0.4698(4) 0.0331(11) Uani 1 1 d D . .
C3 C 0.4019(3) 0.4920(2) 0.5174(4) 0.0245(10) Uani 1 1 d . A .
C4 C 0.4562(4) 0.5512(3) 0.5483(4) 0.0307(11) Uani 1 1 d D . .
S1 S 0.3674(2) 0.36900(15) 0.4068(3) 0.0352(7) Uani 0.531(4) 1 d PD A 1
C5 C 0.4334(8) 0.3023(5) 0.4900(8) 0.038(2) Uani 0.531(4) 1 d PD A 1
H5A H 0.4197 0.3060 0.5593 0.057 Uiso 0.531(4) 1 calc PR A 1
H5B H 0.5094 0.3054 0.4979 0.057 Uiso 0.531(4) 1 calc PR A 1
H5C H 0.4072 0.2590 0.4582 0.057 Uiso 0.531(4) 1 calc PR A 1
S1B S 0.3688(3) 0.36510(18) 0.4604(4) 0.0382(9) Uani 0.469(4) 1 d PD A 2
C5B C 0.4164(13) 0.3287(7) 0.5872(10) 0.066(5) Uani 0.469(4) 1 d PD A 2
H5B1 H 0.4084 0.3607 0.6409 0.099 Uiso 0.469(4) 1 calc PR A 2
H5B2 H 0.4911 0.3172 0.5992 0.099 Uiso 0.469(4) 1 calc PR A 2
H5B3 H 0.3761 0.2879 0.5916 0.099 Uiso 0.469(4) 1 calc PR A 2
S2 S 0.3886(4) 0.6072(2) 0.6143(4) 0.0456(11) Uani 0.531(4) 1 d PD A 1
C6 C 0.4418(17) 0.5892(10) 0.7515(11) 0.059(5) Uani 0.531(4) 1 d PD A 1
H6A H 0.5189 0.5895 0.7687 0.089 Uiso 0.531(4) 1 calc PR A 1
H6B H 0.4174 0.5450 0.7675 0.089 Uiso 0.531(4) 1 calc PR A 1
H6C H 0.4181 0.6235 0.7935 0.089 Uiso 0.531(4) 1 calc PR A 1
S2B S 0.4020(4) 0.6265(2) 0.5892(4) 0.0421(11) Uani 0.469(4) 1 d PD A 2
C6B C 0.4636(19) 0.6173(14) 0.7256(11) 0.091(9) Uani 0.469(4) 1 d PD A 2
H6B1 H 0.4384 0.6525 0.7649 0.136 Uiso 0.469(4) 1 calc PR A 2
H6B2 H 0.5401 0.6212 0.7382 0.136 Uiso 0.469(4) 1 calc PR A 2
H6B3 H 0.4463 0.5732 0.7493 0.136 Uiso 0.469(4) 1 calc PR A 2
C7 C -0.0054(3) 0.5110(2) 0.2175(3) 0.0149(7) Uani 1 1 d . . .
C8 C -0.0806(3) 0.4695(2) 0.0342(3) 0.0172(8) Uani 1 1 d . . .
C9 C 0.0009(3) 0.5029(2) 0.1058(3) 0.0143(8) Uani 1 1 d . . .
C10 C 0.0838(3) 0.53155(19) 0.0729(3) 0.0145(7) Uani 1 1 d . . .
C11 C -0.0937(4) 0.3512(2) 0.1313(4) 0.0334(12) Uani 1 1 d . . .
H11A H -0.0318 0.3641 0.1878 0.050 Uiso 1 1 calc R . .
H11B H -0.0707 0.3319 0.0726 0.050 Uiso 1 1 calc R . .
H11C H -0.1348 0.3178 0.1579 0.050 Uiso 1 1 calc R . .
C12 C 0.2671(4) 0.4892(3) 0.2141(4) 0.0343(12) Uani 1 1 d . . .
H12A H 0.2792 0.4659 0.1530 0.051 Uiso 1 1 calc R . .
H12B H 0.2272 0.4601 0.2493 0.051 Uiso 1 1 calc R . .
H12C H 0.3350 0.5006 0.2634 0.051 Uiso 1 1 calc R . .
C13 C 0.6914(4) 0.5961(2) 0.1021(4) 0.0268(10) Uani 1 1 d . . .
C14 C 0.6184(3) 0.6548(2) 0.0528(4) 0.0238(9) Uani 1 1 d . A .
C15 C 0.6529(4) 0.7054(3) -0.0039(4) 0.0360(12) Uani 1 1 d D . .
C16 C 0.5903(4) 0.7628(2) -0.0339(4) 0.0331(11) Uani 1 1 d . A .
C17 C 0.4952(3) 0.7703(2) -0.0078(3) 0.0241(9) Uani 1 1 d . . .
C18 C 0.4564(3) 0.7177(2) 0.0414(3) 0.0214(8) Uani 1 1 d . A .
C19 C 0.5179(3) 0.6593(2) 0.0698(3) 0.0203(9) Uani 1 1 d . . .
C20 C 0.4353(4) 0.8360(2) -0.0282(4) 0.0269(10) Uani 1 1 d . A .
S5 S 0.7593(3) 0.6880(2) -0.0667(4) 0.0518(9) Uani 0.531(4) 1 d PD A 1
C21 C 0.8665(11) 0.6821(8) 0.0476(12) 0.068(4) Uani 0.531(4) 1 d PD A 1
H21A H 0.8601 0.6408 0.0859 0.081 Uiso 0.531(4) 1 calc PR A 1
H21B H 0.8660 0.7209 0.0931 0.081 Uiso 0.531(4) 1 calc PR A 1
H21C H 0.9328 0.6813 0.0272 0.081 Uiso 0.531(4) 1 calc PR A 1
S5B S 0.7774(4) 0.7162(3) -0.0293(4) 0.0518(9) Uani 0.469(4) 1 d PD A 2
C21B C 0.8575(14) 0.6475(8) 0.0178(18) 0.068(4) Uani 0.469(4) 1 d PD A 2
H21D H 0.8652 0.6424 0.0935 0.081 Uiso 0.469(4) 1 calc PR A 2
H21E H 0.9269 0.6544 0.0057 0.081 Uiso 0.469(4) 1 calc PR A 2
H21F H 0.8254 0.6069 -0.0191 0.081 Uiso 0.469(4) 1 calc PR A 2
C22 C 0.5601(6) 0.7973(3) -0.2359(6) 0.0574(18) Uani 1 1 d . A .
H22A H 0.4870 0.7871 -0.2369 0.086 Uiso 1 1 calc R . .
H22B H 0.5948 0.7563 -0.2505 0.086 Uiso 1 1 calc R . .
H22C H 0.5609 0.8311 -0.2897 0.086 Uiso 1 1 calc R . .
C23 C 0.3546(4) 0.7651(3) 0.1897(4) 0.0369(12) Uani 1 1 d . . .
H23A H 0.3772 0.8116 0.1853 0.055 Uiso 1 1 calc R . .
H23B H 0.4106 0.7402 0.2395 0.055 Uiso 1 1 calc R . .
H23C H 0.2905 0.7644 0.2140 0.055 Uiso 1 1 calc R . .
C24 C 0.4953(8) 0.6087(5) 0.2606(8) 0.0342(16) Uani 0.531(4) 1 d P A 1
H24A H 0.4645 0.6522 0.2704 0.051 Uiso 0.531(4) 1 calc PR A 1
H24B H 0.5719 0.6105 0.2904 0.051 Uiso 0.531(4) 1 calc PR A 1
H24C H 0.4657 0.5737 0.2965 0.051 Uiso 0.531(4) 1 calc PR A 1
C24B C 0.5076(9) 0.5156(5) 0.0832(9) 0.0342(16) Uani 0.469(4) 1 d P A 2
H24D H 0.4568 0.4802 0.0857 0.051 Uiso 0.469(4) 1 calc PR A 2
H24E H 0.5771 0.5033 0.1283 0.051 Uiso 0.469(4) 1 calc PR A 2
H24F H 0.5118 0.5212 0.0105 0.051 Uiso 0.469(4) 1 calc PR A 2
Cu1 Cu 0.17282(4) 0.44454(3) 0.68618(4) 0.01625(11) Uani 1 1 d . . .
Cu2 Cu 0.07052(4) 0.48254(3) 0.43512(4) 0.01947(12) Uani 1 1 d . . .
Cu3 Cu 0.28792(4) 0.61391(3) 0.06861(4) 0.02259(12) Uani 1 1 d . . .
O1 O 0.0825(2) 0.50596(15) 0.5829(2) 0.0156(5) Uani 1 1 d D . .
H1 H 0.110(4) 0.5404(15) 0.605(4) 0.023 Uiso 1 1 d D . .
O2 O 0.2901(3) 0.4642(2) 0.6249(3) 0.0414(10) Uani 1 1 d . . .
O3 O 0.2190(3) 0.49467(19) 0.4527(3) 0.0315(8) Uani 1 1 d . . .
O4 O 0.0525(2) 0.47227(16) 0.2848(2) 0.0241(7) Uani 1 1 d . . .
O5 O -0.0659(2) 0.55569(14) 0.2316(2) 0.0182(6) Uani 1 1 d . . .
O6 O 0.7088(3) 0.55098(19) 0.0465(3) 0.0436(10) Uani 1 1 d . . .
O7 O 0.7264(2) 0.60383(17) 0.2008(3) 0.0273(7) Uani 1 1 d . . .
O8 O 0.3757(3) 0.84660(15) -0.1176(2) 0.0257(7) Uani 1 1 d . . .
O9 O 0.4534(3) 0.87499(16) 0.0506(3) 0.0327(8) Uani 1 1 d . . .
O10 O 0.2507(5) 0.7479(3) 0.7596(4) 0.089(2) Uani 1 1 d D . .
H10A H 0.276(7) 0.778(4) 0.805(6) 0.133 Uiso 1 1 d D . .
H10B H 0.303(6) 0.721(4) 0.765(9) 0.133 Uiso 1 1 d D . .
O11 O 0.1769(9) 0.6252(4) 0.6677(6) 0.121(3) Uani 1 1 d D . .
H11D H 0.194(12) 0.661(4) 0.704(8) 0.182 Uiso 1 1 d D . .
H11E H 0.163(12) 0.639(6) 0.603(3) 0.182 Uiso 1 1 d D . .
S3 S -0.17493(8) 0.42502(5) 0.08553(8) 0.0179(2) Uani 1 1 d . . .
S4 S 0.19235(8) 0.56616(6) 0.17066(8) 0.0217(2) Uani 1 1 d . A .
S6 S 0.62829(12) 0.82888(7) -0.10953(13) 0.0452(4) Uani 1 1 d . . .
S7 S 0.32776(8) 0.72593(5) 0.05948(9) 0.0213(2) Uani 1 1 d . A .
S8 S 0.46688(9) 0.59054(6) 0.12741(9) 0.0245(2) Uani 1 1 d . A .
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
O2 C1 O3 130.7(4) . . ?
O2 C1 C3 116.3(4) . . ?
O3 C1 C3 113.0(4) . . ?
C3 C2 C4 119.6(4) . 3_666 ?
C3 C2 S1B 112.0(4) . . ?
C4 C2 S1B 127.4(4) 3_666 . ?
C3 C2 S1 123.3(4) . . ?
C4 C2 S1 116.1(4) 3_666 . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 C1 119.4(5) . . ?
C2 C3 C1 118.9(4) . . ?
C3 C4 C2 118.7(4) . 3_666 ?
C3 C4 S2 112.9(4) . . ?
C2 C4 S2 128.3(4) 3_666 . ?
C3 C4 S2B 125.7(4) . . ?
C2 C4 S2B 114.7(4) 3_666 . ?
C5 S1 C2 100.7(4) . . ?
C5B S1B C2 103.3(5) . . ?
S1B C5B H5B1 109.5 . . ?
S1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
S1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4 S2 C6 104.7(9) . . ?
C6B S2B C4 96.1(8) . . ?
S2B C6B H6B1 109.5 . . ?
S2B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
S2B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
O5 C7 O4 128.6(4) . . ?
O5 C7 C9 115.3(3) . . ?
O4 C7 C9 116.1(3) . . ?
C9 C8 C10 119.9(4) . 3_565 ?
C9 C8 S3 117.8(3) . . ?
C10 C8 S3 122.3(3) 3_565 . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 C7 118.5(4) . . ?
C10 C9 C7 120.7(3) . . ?
C9 C10 C8 119.4(4) . 3_565 ?
C9 C10 S4 118.3(3) . . ?
C8 C10 S4 122.3(3) 3_565 . ?
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 C12 H12A 109.5 . . ?
S4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O7 129.0(4) . . ?
O6 C13 C14 120.2(4) . . ?
O7 C13 C14 110.8(4) . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 C13 121.0(4) . . ?
C19 C14 C13 119.4(4) . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 S5B 129.6(4) . . ?
C16 C15 S5B 110.5(4) . . ?
C14 C15 S5 119.9(4) . . ?
C16 C15 S5 119.1(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 S6 117.4(4) . . ?
C15 C16 S6 121.5(4) . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 C20 120.5(4) . . ?
C18 C17 C20 119.5(4) . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 S7 118.2(3) . . ?
C19 C18 S7 122.7(3) . . ?
C14 C19 C18 120.7(4) . . ?
C14 C19 S8 119.8(3) . . ?
C18 C19 S8 119.5(3) . . ?
O8 C20 O9 127.0(4) . . ?
O8 C20 C17 118.8(4) . . ?
O9 C20 C17 114.2(4) . . ?
C21 S5 C15 99.2(6) . . ?
C21B S5B C15 109.8(7) . . ?
S5B C21B H21D 109.5 . . ?
S5B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
S5B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
S6 C22 H22A 109.5 . . ?
S6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
S8 C24 H24C 109.5 . . ?
S8 C24B H24D 109.5 . . ?
S8 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
S8 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O7 Cu1 O2 87.87(14) 3_666 . ?
O7 Cu1 O1 171.10(13) 3_666 . ?
O2 Cu1 O1 89.32(13) . . ?
O7 Cu1 O5 91.11(13) 3_666 3_566 ?
O2 Cu1 O5 166.28(17) . 3_566 ?
O1 Cu1 O5 89.62(12) . 3_566 ?
O7 Cu1 O8 86.44(13) 3_666 2_545 ?
O2 Cu1 O8 100.62(17) . 2_545 ?
O1 Cu1 O8 102.38(12) . 2_545 ?
O5 Cu1 O8 92.97(13) 3_566 2_545 ?
O3 Cu2 O4 88.81(13) . . ?
O3 Cu2 O1 92.35(13) . . ?
O4 Cu2 O1 172.01(13) . . ?
O3 Cu2 O1 166.12(15) . 3_566 ?
O4 Cu2 O1 92.71(12) . 3_566 ?
O1 Cu2 O1 84.29(11) . 3_566 ?
O3 Cu2 O9 106.19(15) . 2_545 ?
O4 Cu2 O9 90.18(13) . 2_545 ?
O1 Cu2 O9 97.07(13) . 2_545 ?
O1 Cu2 O9 87.61(13) 3_566 2_545 ?
O3 Cu2 Cu2 133.18(11) . 3_566 ?
O4 Cu2 Cu2 134.25(9) . 3_566 ?
O1 Cu2 Cu2 42.31(8) . 3_566 ?
O1 Cu2 Cu2 41.99(8) 3_566 3_566 ?
O9 Cu2 Cu2 93.13(10) 2_545 3_566 ?
S4 Cu3 S7 127.18(5) . . ?
S4 Cu3 S3 92.92(4) . 3_565 ?
S7 Cu3 S3 112.47(4) . 3_565 ?
S4 Cu3 S8 112.98(4) . . ?
S7 Cu3 S8 89.24(4) . . ?
S3 Cu3 S8 125.73(5) 3_565 . ?
Cu2 O1 Cu1 114.16(15) . . ?
Cu2 O1 Cu2 95.71(11) . 3_566 ?
Cu1 O1 Cu2 124.10(15) . 3_566 ?
Cu2 O1 H1 119(4) . . ?
Cu1 O1 H1 99(4) . . ?
Cu2 O1 H1 107(4) 3_566 . ?
C1 O2 Cu1 132.3(3) . . ?
C1 O3 Cu2 127.2(3) . . ?
C7 O4 Cu2 122.5(3) . . ?
C7 O5 Cu1 130.8(3) . 3_566 ?
C13 O7 Cu1 134.9(3) . 3_666 ?
C20 O8 Cu1 125.9(3) . 2 ?
C20 O9 Cu2 132.3(3) . 2 ?
H10A O10 H10B 103(3) . . ?
H11D O11 H11E 104(3) . . ?
C8 S3 C11 96.8(2) . . ?
C8 S3 Cu3 100.52(14) . 3_565 ?
C11 S3 Cu3 101.69(18) . 3_565 ?
C10 S4 C12 99.3(2) . . ?
C10 S4 Cu3 101.38(13) . . ?
C12 S4 Cu3 101.45(16) . . ?
C22 S6 C16 96.5(3) . . ?
C18 S7 C23 102.3(2) . . ?
C18 S7 Cu3 98.98(14) . . ?
C23 S7 Cu3 110.70(19) . . ?
C24 S8 C24B 121.1(5) . . ?
C24 S8 C19 105.5(4) . . ?
C24B S8 C19 109.4(4) . . ?
C24 S8 Cu3 102.8(3) . . ?
C24B S8 Cu3 115.9(4) . . ?
C19 S8 Cu3 99.68(15) . . ?
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 O2 1.257(6) . ?
C1 O3 1.265(6) . ?
C1 C3 1.524(6) . ?
C2 C3 1.387(7) . ?
C2 C4 1.411(7) 3_666 ?
C2 S1B 1.787(6) . ?
C2 S1 1.815(6) . ?
C3 C4 1.383(7) . ?
C4 C2 1.411(7) 3_666 ?
C4 S2 1.791(7) . ?
C4 S2B 1.804(6) . ?
S1 C5 1.793(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
S1B C5B 1.776(11) . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
S2 C6 1.792(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S2B C6B 1.773(13) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7 O5 1.242(5) . ?
C7 O4 1.264(5) . ?
C7 C9 1.506(5) . ?
C8 C9 1.394(6) . ?
C8 C10 1.401(5) 3_565 ?
C8 S3 1.798(4) . ?
C9 C10 1.399(6) . ?
C10 C8 1.401(5) 3_565 ?
C10 S4 1.787(4) . ?
C11 S3 1.824(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 S4 1.829(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O6 1.220(6) . ?
C13 O7 1.268(6) . ?
C13 C14 1.542(6) . ?
C14 C15 1.400(6) . ?
C14 C19 1.402(6) . ?
C15 C16 1.404(7) . ?
C15 S5B 1.773(6) . ?
C15 S5 1.841(6) . ?
C16 C17 1.392(7) . ?
C16 S6 1.801(5) . ?
C17 C18 1.398(6) . ?
C17 C20 1.515(6) . ?
C18 C19 1.411(6) . ?
C18 S7 1.780(4) . ?
C19 S8 1.783(4) . ?
C20 O8 1.246(5) . ?
C20 O9 1.268(6) . ?
S5 C21 1.772(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S5B C21B 1.739(12) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 S6 1.782(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 S7 1.831(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 S8 1.732(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24B S8 1.739(11) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
Cu1 O7 1.962(3) 3_666 ?
Cu1 O2 1.965(3) . ?
Cu1 O1 1.975(3) . ?
Cu1 O5 1.994(3) 3_566 ?
Cu1 O8 2.174(3) 2_545 ?
Cu2 O3 1.922(3) . ?
Cu2 O4 1.942(3) . ?
Cu2 O1 1.966(3) . ?
Cu2 O1 1.979(3) 3_566 ?
Cu2 O9 2.182(3) 2_545 ?
Cu2 Cu2 2.9251(10) 3_566 ?
Cu3 S4 2.2811(12) . ?
Cu3 S7 2.3039(12) . ?
Cu3 S3 2.3072(12) 3_565 ?
Cu3 S8 2.3227(12) . ?
O1 Cu2 1.979(3) 3_566 ?
O1 H1 0.794(19) . ?
O5 Cu1 1.994(3) 3_566 ?
O7 Cu1 1.962(3) 3_666 ?
O8 Cu1 2.174(3) 2 ?
O9 Cu2 2.182(3) 2 ?
O10 H10A 0.85(2) . ?
O10 H10B 0.85(2) . ?
O11 H11D 0.86(2) . ?
O11 H11E 0.86(2) . ?
S3 Cu3 2.3071(12) 3_565 ?
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 O11 0.794(19) 1.98(2) 2.775(7) 178(6) .
O10 H10A O8 0.85(2) 1.98(4) 2.788(6) 159(10) 1_556
O11 H11D O10 0.86(2) 1.95(4) 2.785(9) 165(14) .
O11 H11E S6 0.86(2) 2.79(2) 3.652(7) 174(13) 4_576
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 C2 C3 C4 -0.4(8) 3_666 . . . ?
S1B C2 C3 C4 169.3(4) . . . . ?
S1 C2 C3 C4 -168.6(4) . . . . ?
C4 C2 C3 C1 178.9(4) 3_666 . . . ?
S1B C2 C3 C1 -11.5(6) . . . . ?
S1 C2 C3 C1 10.7(7) . . . . ?
O2 C1 C3 C4 -82.6(6) . . . . ?
O3 C1 C3 C4 98.6(6) . . . . ?
O2 C1 C3 C2 98.1(6) . . . . ?
O3 C1 C3 C2 -80.7(6) . . . . ?
C2 C3 C4 C2 0.4(8) . . . 3_666 ?
C1 C3 C4 C2 -178.9(4) . . . 3_666 ?
C2 C3 C4 S2 -176.7(4) . . . . ?
C1 C3 C4 S2 4.0(6) . . . . ?
C2 C3 C4 S2B 168.5(5) . . . . ?
C1 C3 C4 S2B -10.8(7) . . . . ?
C3 C2 S1 C5 -115.6(6) . . . . ?
C4 C2 S1 C5 75.9(6) 3_666 . . . ?
S1B C2 S1 C5 -50.0(6) . . . . ?
C3 C2 S1B C5B -81.9(8) . . . . ?
C4 C2 S1B C5B 86.7(8) 3_666 . . . ?
S1 C2 S1B C5B 153.2(9) . . . . ?
C3 C4 S2 C6 93.9(7) . . . . ?
C2 C4 S2 C6 -82.9(8) 3_666 . . . ?
S2B C4 S2 C6 -128.1(13) . . . . ?
C3 C4 S2B C6B 105.0(11) . . . . ?
C2 C4 S2B C6B -86.5(10) 3_666 . . . ?
S2 C4 S2B C6B 55.7(14) . . . . ?
C10 C8 C9 C10 -4.4(6) 3_565 . . . ?
S3 C8 C9 C10 172.2(3) . . . . ?
C10 C8 C9 C7 172.1(4) 3_565 . . . ?
S3 C8 C9 C7 -11.3(5) . . . . ?
O5 C7 C9 C8 -77.7(5) . . . . ?
O4 C7 C9 C8 103.4(4) . . . . ?
O5 C7 C9 C10 98.8(4) . . . . ?
O4 C7 C9 C10 -80.1(5) . . . . ?
C8 C9 C10 C8 4.4(6) . . . 3_565 ?
C7 C9 C10 C8 -172.0(4) . . . 3_565 ?
C8 C9 C10 S4 -173.8(3) . . . . ?
C7 C9 C10 S4 9.8(5) . . . . ?
O6 C13 C14 C15 -75.3(7) . . . . ?
O7 C13 C14 C15 104.2(5) . . . . ?
O6 C13 C14 C19 108.0(6) . . . . ?
O7 C13 C14 C19 -72.5(5) . . . . ?
C19 C14 C15 C16 6.1(8) . . . . ?
C13 C14 C15 C16 -170.6(5) . . . . ?
C19 C14 C15 S5B 175.0(5) . . . . ?
C13 C14 C15 S5B -1.7(8) . . . . ?
C19 C14 C15 S5 -158.5(4) . . . . ?
C13 C14 C15 S5 24.8(7) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
S5B C15 C16 C17 -170.6(5) . . . . ?
S5 C15 C16 C17 165.0(5) . . . . ?
C14 C15 C16 S6 -178.6(4) . . . . ?
S5B C15 C16 S6 10.5(7) . . . . ?
S5 C15 C16 S6 -13.8(7) . . . . ?
C15 C16 C17 C18 -5.4(8) . . . . ?
S6 C16 C17 C18 173.5(4) . . . . ?
C15 C16 C17 C20 172.1(5) . . . . ?
S6 C16 C17 C20 -9.0(6) . . . . ?
C16 C17 C18 C19 3.9(7) . . . . ?
C20 C17 C18 C19 -173.6(4) . . . . ?
C16 C17 C18 S7 -172.9(4) . . . . ?
C20 C17 C18 S7 9.6(6) . . . . ?
C15 C14 C19 C18 -7.5(7) . . . . ?
C13 C14 C19 C18 169.2(4) . . . . ?
C15 C14 C19 S8 172.3(4) . . . . ?
C13 C14 C19 S8 -11.0(6) . . . . ?
C17 C18 C19 C14 2.5(6) . . . . ?
S7 C18 C19 C14 179.2(3) . . . . ?
C17 C18 C19 S8 -177.3(3) . . . . ?
S7 C18 C19 S8 -0.6(5) . . . . ?
C16 C17 C20 O8 84.0(6) . . . . ?
C18 C17 C20 O8 -98.5(5) . . . . ?
C16 C17 C20 O9 -95.5(6) . . . . ?
C18 C17 C20 O9 82.0(5) . . . . ?
C14 C15 S5 C21 -70.7(8) . . . . ?
C16 C15 S5 C21 124.6(7) . . . . ?
S5B C15 S5 C21 50.5(8) . . . . ?
C14 C15 S5B C21B 5.6(11) . . . . ?
C16 C15 S5B C21B 175.3(9) . . . . ?
S5 C15 S5B C21B -68.5(11) . . . . ?
O3 Cu2 O1 Cu1 -62.03(17) . . . . ?
O1 Cu2 O1 Cu1 131.5(2) 3_566 . . . ?
O9 Cu2 O1 Cu1 44.61(17) 2_545 . . . ?
Cu2 Cu2 O1 Cu1 131.5(2) 3_566 . . . ?
O3 Cu2 O1 Cu2 166.49(15) . . . 3_566 ?
O1 Cu2 O1 Cu2 0.0 3_566 . . 3_566 ?
O9 Cu2 O1 Cu2 -86.87(14) 2_545 . . 3_566 ?
O2 Cu1 O1 Cu2 57.46(19) . . . . ?
O5 Cu1 O1 Cu2 -136.23(16) 3_566 . . . ?
O8 Cu1 O1 Cu2 -43.27(17) 2_545 . . . ?
O2 Cu1 O1 Cu2 173.3(2) . . . 3_566 ?
O5 Cu1 O1 Cu2 -20.42(18) 3_566 . . 3_566 ?
O8 Cu1 O1 Cu2 72.54(19) 2_545 . . 3_566 ?
O3 C1 O2 Cu1 -0.7(10) . . . . ?
C3 C1 O2 Cu1 -179.2(4) . . . . ?
O7 Cu1 O2 C1 162.4(6) 3_666 . . . ?
O1 Cu1 O2 C1 -26.1(5) . . . . ?
O5 Cu1 O2 C1 -111.7(7) 3_566 . . . ?
O8 Cu1 O2 C1 76.4(5) 2_545 . . . ?
O2 C1 O3 Cu2 -4.0(9) . . . . ?
C3 C1 O3 Cu2 174.5(3) . . . . ?
O4 Cu2 O3 C1 -154.4(5) . . . . ?
O1 Cu2 O3 C1 33.5(5) . . . . ?
O1 Cu2 O3 C1 109.1(6) 3_566 . . . ?
O9 Cu2 O3 C1 -64.6(5) 2_545 . . . ?
Cu2 Cu2 O3 C1 45.9(5) 3_566 . . . ?
O5 C7 O4 Cu2 -7.3(6) . . . . ?
C9 C7 O4 Cu2 171.4(3) . . . . ?
O3 Cu2 O4 C7 -120.0(3) . . . . ?
O1 Cu2 O4 C7 46.2(3) 3_566 . . . ?
O9 Cu2 O4 C7 133.8(3) 2_545 . . . ?
Cu2 Cu2 O4 C7 39.2(4) 3_566 . . . ?
O4 C7 O5 Cu1 -46.2(6) . . . 3_566 ?
C9 C7 O5 Cu1 135.0(3) . . . 3_566 ?
O6 C13 O7 Cu1 4.1(8) . . . 3_666 ?
C14 C13 O7 Cu1 -175.4(3) . . . 3_666 ?
O9 C20 O8 Cu1 23.4(7) . . . 2 ?
C17 C20 O8 Cu1 -156.1(3) . . . 2 ?
O8 C20 O9 Cu2 -18.4(8) . . . 2 ?
C17 C20 O9 Cu2 161.1(3) . . . 2 ?
C9 C8 S3 C11 -78.8(4) . . . . ?
C10 C8 S3 C11 97.8(4) 3_565 . . . ?
C9 C8 S3 Cu3 178.0(3) . . . 3_565 ?
C10 C8 S3 Cu3 -5.5(4) 3_565 . . 3_565 ?
C9 C10 S4 C12 82.3(3) . . . . ?
C8 C10 S4 C12 -95.8(4) 3_565 . . . ?
C9 C10 S4 Cu3 -173.9(3) . . . . ?
C8 C10 S4 Cu3 8.0(3) 3_565 . . . ?
S7 Cu3 S4 C10 117.99(14) . . . . ?
S3 Cu3 S4 C10 -3.27(13) 3_565 . . . ?
S8 Cu3 S4 C10 -134.33(13) . . . . ?
S7 Cu3 S4 C12 -139.9(2) . . . . ?
S3 Cu3 S4 C12 98.81(19) 3_565 . . . ?
S8 Cu3 S4 C12 -32.2(2) . . . . ?
C17 C16 S6 C22 -87.0(5) . . . . ?
C15 C16 S6 C22 91.9(5) . . . . ?
C17 C18 S7 C23 -90.8(4) . . . . ?
C19 C18 S7 C23 92.4(4) . . . . ?
C17 C18 S7 Cu3 155.6(3) . . . . ?
C19 C18 S7 Cu3 -21.2(4) . . . . ?
S4 Cu3 S7 C18 144.57(15) . . . . ?
S3 Cu3 S7 C18 -102.92(15) 3_565 . . . ?
S8 Cu3 S7 C18 25.88(15) . . . . ?
S4 Cu3 S7 C23 37.7(2) . . . . ?
S3 Cu3 S7 C23 150.24(19) 3_565 . . . ?
S8 Cu3 S7 C23 -80.97(19) . . . . ?
C14 C19 S8 C24 95.8(5) . . . . ?
C18 C19 S8 C24 -84.4(5) . . . . ?
C14 C19 S8 C24B -36.0(6) . . . . ?
C18 C19 S8 C24B 143.9(5) . . . . ?
C14 C19 S8 Cu3 -158.0(3) . . . . ?
C18 C19 S8 Cu3 21.9(4) . . . . ?
S4 Cu3 S8 C24 -48.7(3) . . . . ?
S7 Cu3 S8 C24 81.9(3) . . . . ?
S3 Cu3 S8 C24 -160.6(3) 3_565 . . . ?
S4 Cu3 S8 C24B 85.6(4) . . . . ?
S7 Cu3 S8 C24B -143.7(4) . . . . ?
S3 Cu3 S8 C24B -26.3(4) 3_565 . . . ?
S4 Cu3 S8 C19 -157.14(15) . . . . ?
S7 Cu3 S8 C19 -26.53(15) . . . . ?
S3 Cu3 S8 C19 90.94(15) 3_565 . . . ?
