#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/13/2211338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211338
loop_
_publ_author_name
'Zhan-Lin Xu'
'Guang-Bo Che'
'Ng, Seik Weng'
_publ_section_title
Tetrakis[μ-2-(1,3-dithian-2-ylidene)-3-oxobutanoato-κ²O:O']bis[aquacopper(II)]
_journal_coeditor_code           CI2214
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3295
_journal_page_last               m3297
_journal_paper_doi               10.1107/S1600536806046794
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C8 H9 O3 S2)4 (H2 O)2]'
_chemical_formula_moiety         '(C8 H9 O3 S2)4 (H2 O)2 Cu2'
_chemical_formula_sum            'C32 H40 Cu2 O14 S8'
_chemical_formula_weight         1032.20
_chemical_name_systematic
;
Tetrakis[μ-2-(1,3-dithian-2-ylidene)-3-oxobutanoato-
κ²O:O']bis[aquacopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.573(5)
_cell_length_b                   12.050(2)
_cell_length_c                   18.269(4)
_cell_measurement_reflns_used    32834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4157.5(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39510
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9497
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.034
_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)+(0.0513P)²+2.5306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                8103
_reflns_number_total             9497
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2214.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211338
_cod_database_fobs_code          2211338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.457345(13) 0.45511(2) 0.537113(14) 0.02226(7) Uani d . 1 . .
Cu Cu2 -0.046655(13) 0.42793(2) 0.512112(15) 0.02339(7) Uani d . 1 . .
S S1 0.4789(6) 0.9861(5) 0.6507(5) 0.0505(17) Uani d PD 0.50 A 1
S S2 0.42647(11) 0.85322(16) 0.50633(11) 0.0572(4) Uani d PD 0.50 A 1
S S1' 0.4923(6) 0.9908(5) 0.6456(5) 0.0505(17) Uani d PD 0.50 A 2
S S2' 0.39851(11) 0.82846(16) 0.52953(11) 0.0572(4) Uani d PD 0.50 A 2
S S3 0.74449(3) 0.20484(6) 0.73837(4) 0.04443(16) Uani d . 1 . .
S S4 0.59219(4) 0.25206(6) 0.72932(4) 0.04520(16) Uani d . 1 . .
S S5 0.19945(3) 0.05654(5) 0.58741(4) 0.03897(15) Uani d . 1 . .
S S6 0.05141(3) 0.12454(5) 0.57899(4) 0.04221(16) Uani d . 1 . .
S S7 0.16229(4) 0.49691(7) 0.85994(4) 0.04980(18) Uani d . 1 . .
S S8 0.14633(4) 0.37606(6) 0.71255(4) 0.04493(17) Uani d . 1 . .
O O1 0.47548(9) 0.59433(14) 0.59379(9) 0.0346(4) Uani d . 1 . .
O O2 0.54822(9) 0.67038(14) 0.53181(9) 0.0360(4) Uani d . 1 . .
O O3 0.58360(13) 0.85598(18) 0.74107(11) 0.0587(6) Uani d . 1 . .
O O4 0.54652(8) 0.39359(15) 0.60165(9) 0.0350(4) Uani d . 1 . .
O O5 0.61901(8) 0.47025(14) 0.53919(10) 0.0345(4) Uani d . 1 . .
O O6 0.75092(10) 0.3243(2) 0.56532(12) 0.0583(6) Uani d . 1 . .
O O7 -0.00496(10) 0.47716(15) 0.61806(10) 0.0391(4) Uani d . 1 . .
O O8 0.07380(9) 0.60017(14) 0.59808(9) 0.0365(4) Uani d . 1 . .
O O9 0.07698(14) 0.6737(2) 0.82795(13) 0.0685(7) Uani d . 1 . .
O O10 0.03093(8) 0.32259(13) 0.52092(10) 0.0358(4) Uani d . 1 . .
O O11 0.11160(9) 0.44625(13) 0.50813(11) 0.0376(4) Uani d . 1 . .
O O12 0.27165(9) 0.24932(16) 0.58490(11) 0.0447(4) Uani d . 1 . .
O O1W 0.39614(10) 0.38068(18) 0.60535(10) 0.0447(5) Uani d D 1 . .
H H1W1 0.4133(15) 0.376(3) 0.6527(6) 0.068(11) Uiso d D 1 . .
H H1W2 0.3596(11) 0.340(2) 0.5917(15) 0.058(10) Uiso d D 1 . .
O O2W -0.11440(9) 0.30642(15) 0.54155(11) 0.0371(4) Uani d D 1 . .
H H2W1 -0.1574(7) 0.319(3) 0.5414(16) 0.052(9) Uiso d D 1 . .
H H2W2 -0.0942(14) 0.272(3) 0.5820(13) 0.078(12) Uiso d D 1 . .
C C1 0.51345(12) 0.67112(19) 0.58068(12) 0.0292(5) Uani d . 1 . .
C C2 0.52011(13) 0.77425(19) 0.62808(13) 0.0320(5) Uani d . 1 A .
C C3 0.57212(14) 0.7728(2) 0.70107(14) 0.0379(5) Uani d . 1 . .
C C4 0.61102(18) 0.6670(3) 0.72618(18) 0.0580(8) Uani d . 1 . .
H H4A 0.6470 0.6795 0.7725 0.087 Uiso calc R 1 . .
H H4B 0.6326 0.6417 0.6877 0.087 Uiso calc R 1 . .
H H4C 0.5785 0.6118 0.7345 0.087 Uiso calc R 1 . .
C C5 0.47755(16) 0.8614(2) 0.60193(15) 0.0438(6) Uani d D 1 . .
C C6 0.4041(5) 1.0639(6) 0.5994(5) 0.0728(17) Uani d PD 0.50 A 1
H H6A 0.3625 1.0364 0.6130 0.087 Uiso calc PR 0.50 A 1
H H6B 0.4107 1.1406 0.6158 0.087 Uiso calc PR 0.50 A 1
C C7 0.3896(11) 1.0610(12) 0.5141(9) 0.078(5) Uani d PD 0.50 A 1
H H7A 0.3528 1.1148 0.4929 0.093 Uiso calc PR 0.50 A 1
H H7B 0.4321 1.0842 0.5005 0.093 Uiso calc PR 0.50 A 1
C C8 0.3676(7) 0.9529(9) 0.4792(6) 0.086(3) Uani d PD 0.50 A 1
H H8A 0.3574 0.9607 0.4245 0.104 Uiso calc PR 0.50 A 1
H H8B 0.3241 0.9309 0.4911 0.104 Uiso calc PR 0.50 A 1
C C6' 0.4501(5) 1.0856(6) 0.5729(5) 0.0728(17) Uani d PD 0.50 A 2
H H6'A 0.4517 1.1586 0.5957 0.087 Uiso calc PR 0.50 A 2
H H6'B 0.4783 1.0892 0.5364 0.087 Uiso calc PR 0.50 A 2
C C7' 0.3745(10) 1.0626(12) 0.5297(10) 0.078(5) Uani d PD 0.50 A 2
H H7'A 0.3437 1.0970 0.5569 0.093 Uiso calc PR 0.50 A 2
H H7'B 0.3657 1.0989 0.4807 0.093 Uiso calc PR 0.50 A 2
C C8' 0.3539(7) 0.9458(9) 0.5169(7) 0.086(3) Uani d PD 0.50 A 2
H H8'A 0.3275 0.9435 0.4639 0.104 Uiso calc PR 0.50 A 2
H H8'B 0.3189 0.9356 0.5453 0.104 Uiso calc PR 0.50 A 2
C C9 0.60575(11) 0.40697(18) 0.58957(12) 0.0271(4) Uani d . 1 . .
C C10 0.66765(12) 0.34703(19) 0.63752(13) 0.0301(5) Uani d . 1 . .
C C11 0.73714(13) 0.3684(2) 0.61903(14) 0.0385(6) Uani d . 1 . .
C C12 0.78516(19) 0.4493(3) 0.6683(2) 0.0676(10) Uani d . 1 . .
H H12A 0.8310 0.4458 0.6586 0.101 Uiso calc R 1 . .
H H12B 0.7894 0.4317 0.7206 0.101 Uiso calc R 1 . .
H H12C 0.7662 0.5228 0.6577 0.101 Uiso calc R 1 . .
C C13 0.66568(12) 0.27733(19) 0.69485(13) 0.0297(5) Uani d . 1 . .
C C14 0.74118(17) 0.2075(3) 0.83626(16) 0.0554(8) Uani d . 1 . .
H H14A 0.7862 0.1818 0.8681 0.066 Uiso calc R 1 . .
H H14B 0.7345 0.2835 0.8505 0.066 Uiso calc R 1 . .
C C15 0.68245(19) 0.1364(3) 0.85111(18) 0.0623(9) Uani d . 1 . .
H H15A 0.7009 0.0626 0.8659 0.075 Uiso calc R 1 . .
H H15B 0.6674 0.1678 0.8932 0.075 Uiso calc R 1 . .
C C16 0.61904(15) 0.1268(2) 0.78332(16) 0.0470(7) Uani d . 1 . .
H H16A 0.5793 0.1002 0.8008 0.056 Uiso calc R 1 . .
H H16B 0.6293 0.0708 0.7495 0.056 Uiso calc R 1 . .
C C17 0.04533(12) 0.54461(19) 0.63961(13) 0.0302(5) Uani d . 1 . .
C C18 0.07427(13) 0.5610(2) 0.72402(13) 0.0335(5) Uani d . 1 . .
C C19 0.05014(16) 0.6549(2) 0.76069(16) 0.0448(6) Uani d . 1 . .
C C20 -0.0081(2) 0.7259(3) 0.7152(2) 0.0768(11) Uani d . 1 . .
H H20A -0.0083 0.7957 0.7405 0.115 Uiso calc R 1 . .
H H20B -0.0527 0.6892 0.7099 0.115 Uiso calc R 1 . .
H H20C -0.0009 0.7385 0.6659 0.115 Uiso calc R 1 . .
C C21 0.12307(13) 0.4878(2) 0.76281(13) 0.0334(5) Uani d . 1 . .
C C22 0.20508(19) 0.3647(3) 0.87781(16) 0.0602(9) Uani d . 1 . .
H H22A 0.2265 0.3583 0.9319 0.072 Uiso calc R 1 . .
H H22B 0.1692 0.3074 0.8639 0.072 Uiso calc R 1 . .
C C23 0.2610(2) 0.3424(4) 0.83707(19) 0.0828(13) Uani d . 1 . .
H H23A 0.3033 0.3835 0.8620 0.099 Uiso calc R 1 . .
H H23B 0.2727 0.2640 0.8417 0.099 Uiso calc R 1 . .
C C24 0.24034(17) 0.3725(3) 0.75483(18) 0.0611(9) Uani d . 1 . .
H H24A 0.2614 0.3193 0.7274 0.073 Uiso calc R 1 . .
H H24B 0.2599 0.4449 0.7489 0.073 Uiso calc R 1 . .
C C25 0.09298(12) 0.35041(17) 0.52234(12) 0.0266(4) Uani d . 1 . .
C C26 0.14868(11) 0.26398(17) 0.54327(12) 0.0242(4) Uani d . 1 . .
C C27 0.22122(12) 0.29323(18) 0.54127(13) 0.0291(5) Uani d . 1 . .
C C28 0.23549(15) 0.3740(2) 0.48408(16) 0.0439(6) Uani d . 1 . .
H H28A 0.2765 0.3504 0.4687 0.066 Uiso calc R 1 . .
H H28B 0.2438 0.4465 0.5065 0.066 Uiso calc R 1 . .
H H28C 0.1953 0.3766 0.4406 0.066 Uiso calc R 1 . .
C C29 0.13430(11) 0.16072(17) 0.56799(12) 0.0266(4) Uani d . 1 . .
C C30 0.14365(17) -0.0636(2) 0.55448(17) 0.0462(7) Uani d . 1 . .
H H30A 0.1132 -0.0476 0.5045 0.055 Uiso calc R 1 . .
H H30B 0.1736 -0.1258 0.5495 0.055 Uiso calc R 1 . .
C C31 0.09823(17) -0.0972(2) 0.60558(18) 0.0501(7) Uani d . 1 . .
H H31A 0.1255 -0.1439 0.6460 0.060 Uiso calc R 1 . .
H H31B 0.0582 -0.1400 0.5768 0.060 Uiso calc R 1 . .
C C32 0.07164(17) 0.0037(2) 0.63955(19) 0.0517(7) Uani d . 1 . .
H H32A 0.1072 0.0244 0.6854 0.062 Uiso calc R 1 . .
H H32B 0.0293 -0.0173 0.6542 0.062 Uiso calc R 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Cu1 O1 3_666 . 168.00(7)
O2 Cu1 O5 3_666 3_666 89.65(8)
O1 Cu1 O5 . 3_666 88.93(8)
O2 Cu1 O4 3_666 . 89.15(8)
O1 Cu1 O4 . . 89.83(8)
O5 Cu1 O4 3_666 . 168.28(7)
O2 Cu1 O1W 3_666 . 96.09(8)
O1 Cu1 O1W . . 95.89(8)
O5 Cu1 O1W 3_666 . 99.59(8)
O4 Cu1 O1W . . 92.13(8)
O2 Cu1 Cu1 3_666 3_666 85.52(5)
O1 Cu1 Cu1 . 3_666 82.48(5)
O5 Cu1 Cu1 3_666 3_666 85.08(5)
O4 Cu1 Cu1 . 3_666 83.20(5)
O1W Cu1 Cu1 . 3_666 175.05(5)
O11 Cu2 O10 3_566 . 167.08(7)
O11 Cu2 O8 3_566 3_566 87.28(8)
O10 Cu2 O8 . 3_566 88.15(8)
O11 Cu2 O7 3_566 . 91.90(8)
O10 Cu2 O7 . . 90.13(8)
O8 Cu2 O7 3_566 . 168.27(7)
O11 Cu2 O2W 3_566 . 99.42(7)
O10 Cu2 O2W . . 93.11(7)
O8 Cu2 O2W 3_566 . 96.93(7)
O7 Cu2 O2W . . 94.75(7)
O11 Cu2 Cu2 3_566 3_566 84.38(5)
O10 Cu2 Cu2 . 3_566 83.35(5)
O8 Cu2 Cu2 3_566 3_566 87.40(5)
O7 Cu2 Cu2 . 3_566 80.88(5)
O2W Cu2 Cu2 . 3_566 174.34(5)
C5 S1 C6 . . 106.5(4)
C8 S2 C5 . . 115.1(4)
C5 S1' C6' . . 104.1(5)
C8' S2' C5 . . 103.7(5)
C13 S3 C14 . . 100.50(14)
C13 S4 C16 . . 101.20(12)
C29 S5 C30 . . 99.26(12)
C29 S6 C32 . . 102.20(12)
C21 S7 C22 . . 100.94(13)
C21 S8 C24 . . 99.81(15)
C1 O1 Cu1 . . 124.67(15)
C1 O2 Cu1 . 3_666 120.98(15)
C9 O4 Cu1 . . 124.25(15)
C9 O5 Cu1 . 3_666 121.55(15)
C17 O7 Cu2 . . 125.91(16)
C17 O8 Cu2 . 3_566 119.02(15)
C25 O10 Cu2 . . 123.78(14)
C25 O11 Cu2 . 3_566 122.87(15)
Cu1 O1W H1W1 . . 119(2)
Cu1 O1W H1W2 . . 129.0(19)
H1W1 O1W H1W2 . . 110(2)
Cu2 O2W H2W1 . . 124(2)
Cu2 O2W H2W2 . . 112(2)
H2W1 O2W H2W2 . . 109(2)
O1 C1 O2 . . 126.3(2)
O1 C1 C2 . . 118.0(2)
O2 C1 C2 . . 115.8(2)
C5 C2 C3 . . 123.7(2)
C5 C2 C1 . . 119.3(2)
C3 C2 C1 . . 117.0(2)
O3 C3 C2 . . 120.8(2)
O3 C3 C4 . . 121.1(2)
C2 C3 C4 . . 118.1(2)
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C2 C5 S1' . . 121.6(3)
C2 C5 S1 . . 124.5(3)
C2 C5 S2 . . 116.2(2)
S1 C5 S2 . . 118.7(3)
C2 C5 S2' . . 114.9(2)
S1' C5 S2' . . 122.8(3)
C7 C6 S1 . . 115.9(11)
C7 C6 H6A . . 108.3
S1 C6 H6A . . 108.3
C7 C6 H6B . . 108.3
S1 C6 H6B . . 108.3
H6A C6 H6B . . 107.4
C8 C7 C6 . . 115.1(13)
C8 C7 H7A . . 108.5
C6 C7 H7A . . 108.5
C8 C7 H7B . . 108.5
C6 C7 H7B . . 108.5
H7A C7 H7B . . 107.5
C7 C8 S2 . . 114.5(11)
C7 C8 H8A . . 108.6
S2 C8 H8A . . 108.6
C7 C8 H8B . . 108.6
S2 C8 H8B . . 108.6
H8A C8 H8B . . 107.6
C7' C6' S1' . . 118.1(10)
C7' C6' H6'A . . 107.8
S1' C6' H6'A . . 107.8
C7' C6' H6'B . . 107.8
S1' C6' H6'B . . 107.8
H6'A C6' H6'B . . 107.1
C8' C7' C6' . . 116.8(13)
C8' C7' H7'A . . 108.1
C6' C7' H7'A . . 108.1
C8' C7' H7'B . . 108.1
C6' C7' H7'B . . 108.1
H7'A C7' H7'B . . 107.3
C7' C8' S2' . . 133.5(12)
C7' C8' H8'A . . 103.8
S2' C8' H8'A . . 103.8
C7' C8' H8'B . . 103.8
S2' C8' H8'B . . 103.8
H8'A C8' H8'B . . 105.4
O4 C9 O5 . . 125.5(2)
O4 C9 C10 . . 119.1(2)
O5 C9 C10 . . 115.4(2)
C13 C10 C9 . . 125.1(2)
C13 C10 C11 . . 119.4(2)
C9 C10 C11 . . 115.47(19)
O6 C11 C12 . . 122.8(3)
O6 C11 C10 . . 121.0(2)
C12 C11 C10 . . 116.2(3)
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
C10 C13 S4 . . 125.69(18)
C10 C13 S3 . . 117.14(17)
S4 C13 S3 . . 117.16(13)
C15 C14 S3 . . 113.2(2)
C15 C14 H14A . . 108.9
S3 C14 H14A . . 108.9
C15 C14 H14B . . 108.9
S3 C14 H14B . . 108.9
H14A C14 H14B . . 107.8
C16 C15 C14 . . 113.3(2)
C16 C15 H15A . . 108.9
C14 C15 H15A . . 108.9
C16 C15 H15B . . 108.9
C14 C15 H15B . . 108.9
H15A C15 H15B . . 107.7
C15 C16 S4 . . 116.3(2)
C15 C16 H16A . . 108.2
S4 C16 H16A . . 108.2
C15 C16 H16B . . 108.2
S4 C16 H16B . . 108.2
H16A C16 H16B . . 107.4
O8 C17 O7 . . 126.5(2)
O8 C17 C18 . . 116.3(2)
O7 C17 C18 . . 117.2(2)
C21 C18 C19 . . 122.3(2)
C21 C18 C17 . . 118.2(2)
C19 C18 C17 . . 119.4(2)
O9 C19 C18 . . 120.0(3)
O9 C19 C20 . . 121.1(3)
C18 C19 C20 . . 118.8(3)
C19 C20 H20A . . 109.5
C19 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C19 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
C18 C21 S7 . . 123.60(19)
C18 C21 S8 . . 118.00(18)
S7 C21 S8 . . 118.39(14)
C23 C22 S7 . . 115.9(3)
C23 C22 H22A . . 108.3
S7 C22 H22A . . 108.3
C23 C22 H22B . . 108.3
S7 C22 H22B . . 108.3
H22A C22 H22B . . 107.4
C24 C23 C22 . . 114.6(3)
C24 C23 H23A . . 108.6
C22 C23 H23A . . 108.6
C24 C23 H23B . . 108.6
C22 C23 H23B . . 108.6
H23A C23 H23B . . 107.6
C23 C24 S8 . . 114.4(3)
C23 C24 H24A . . 108.7
S8 C24 H24A . . 108.7
C23 C24 H24B . . 108.7
S8 C24 H24B . . 108.7
H24A C24 H24B . . 107.6
O10 C25 O11 . . 124.9(2)
O10 C25 C26 . . 117.38(19)
O11 C25 C26 . . 117.7(2)
C29 C26 C27 . . 120.37(19)
C29 C26 C25 . . 121.3(2)
C27 C26 C25 . . 118.27(19)
O12 C27 C26 . . 120.1(2)
O12 C27 C28 . . 118.0(2)
C26 C27 C28 . . 121.8(2)
C27 C28 H28A . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C26 C29 S6 . . 122.72(16)
C26 C29 S5 . . 120.75(17)
S6 C29 S5 . . 116.51(12)
C31 C30 S5 . . 114.3(2)
C31 C30 H30A . . 108.7
S5 C30 H30A . . 108.7
C31 C30 H30B . . 108.7
S5 C30 H30B . . 108.7
H30A C30 H30B . . 107.6
C30 C31 C32 . . 111.1(2)
C30 C31 H31A . . 109.4
C32 C31 H31A . . 109.4
C30 C31 H31B . . 109.4
C32 C31 H31B . . 109.4
H31A C31 H31B . . 108.0
C31 C32 S6 . . 116.0(2)
C31 C32 H32A . . 108.3
S6 C32 H32A . . 108.3
C31 C32 H32B . . 108.3
S6 C32 H32B . . 108.3
H32A C32 H32B . . 107.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.954(2) yes
Cu1 O2 3_666 1.952(2) ?
Cu1 O4 . 1.976(2) yes
Cu1 O5 3_666 1.973(2) ?
Cu1 O1W . 2.140(2) yes
Cu1 Cu1 3_666 2.6434(7) ?
Cu2 O7 . 1.984(2) yes
Cu2 O8 3_566 1.972(2) ?
Cu2 O10 . 1.953(2) yes
Cu2 O11 3_566 1.951(2) ?
Cu2 O2W . 2.137(2) yes
Cu2 Cu2 3_566 2.6407(7) ?
S1 C5 . 1.744(6) ?
S1 C6 . 1.783(8) ?
S2 C8 . 1.648(7) ?
S2 C5 . 1.773(3) ?
S1' C5 . 1.740(6) ?
S1' C6' . 1.782(8) ?
S2' C8' . 1.646(7) ?
S2' C5 . 1.796(3) ?
S3 C13 . 1.769(2) ?
S3 C14 . 1.807(3) ?
S4 C13 . 1.742(2) ?
S4 C16 . 1.804(3) ?
S5 C29 . 1.758(2) ?
S5 C30 . 1.818(3) ?
S6 C29 . 1.742(2) ?
S6 C32 . 1.808(3) ?
S7 C21 . 1.742(2) ?
S7 C22 . 1.789(4) ?
S8 C21 . 1.756(2) ?
S8 C24 . 1.799(3) ?
O1 C1 . 1.249(3) ?
O2 C1 . 1.257(3) ?
O3 C3 . 1.226(3) ?
O4 C9 . 1.246(3) ?
O5 C9 . 1.273(3) ?
O6 C11 . 1.207(3) ?
O7 C17 . 1.257(3) ?
O8 C17 . 1.248(3) ?
O9 C19 . 1.224(4) ?
O10 C25 . 1.254(3) ?
O11 C25 . 1.258(3) ?
O12 C27 . 1.215(3) ?
O1W H1W1 . 0.840(10) ?
O1W H1W2 . 0.850(10) ?
O2W H2W1 . 0.860(10) ?
O2W H2W2 . 0.850(10) ?
C1 C2 . 1.501(3) ?
C2 C5 . 1.348(4) ?
C2 C3 . 1.450(3) ?
C3 C4 . 1.494(4) ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C6 C7 . 1.508(15) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C8 . 1.465(8) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C6' C7' . 1.509(15) ?
C6' H6'A . 0.97 ?
C6' H6'B . 0.97 ?
C7' C8' . 1.466(9) ?
C7' H7'A . 0.97 ?
C7' H7'B . 0.97 ?
C8' H8'A . 0.97 ?
C8' H8'B . 0.97 ?
C9 C10 . 1.483(3) ?
C10 C13 . 1.351(3) ?
C10 C11 . 1.507(3) ?
C11 C12 . 1.484(4) ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C14 C15 . 1.515(4) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.510(4) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 C18 . 1.509(3) ?
C18 C21 . 1.355(4) ?
C18 C19 . 1.456(3) ?
C19 C20 . 1.492(5) ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C22 C23 . 1.500(5) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C23 C24 . 1.494(4) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C26 . 1.483(3) ?
C26 C29 . 1.378(3) ?
C26 C27 . 1.473(3) ?
C27 C28 . 1.507(3) ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C30 C31 . 1.504(4) ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
C31 C32 . 1.519(4) ?
C31 H31A . 0.97 ?
C31 H31B . 0.97 ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O3 2_646 0.840(10) 1.94(2) 2.745(3) 159(3) yes
O1W H1W2 O12 . 0.850(10) 2.020(10) 2.847(3) 166(3) yes
O2W H2W1 O6 1_455 0.860(10) 1.960(10) 2.790(3) 165(3) yes
O2W H2W2 O9 2_546 0.850(10) 1.98(2) 2.804(3) 162(3) 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_site_symmetry_1
_geom_torsion
O2 Cu1 O1 C1 3_666 -0.9(5)
O5 Cu1 O1 C1 3_666 -84.13(19)
O4 Cu1 O1 C1 . 84.21(19)
O1W Cu1 O1 C1 . 176.34(19)
Cu1 Cu1 O1 C1 3_666 1.05(18)
O2 Cu1 O4 C9 3_666 82.44(19)
O1 Cu1 O4 C9 . -85.60(19)
O5 Cu1 O4 C9 3_666 -1.7(5)
O1W Cu1 O4 C9 . 178.51(19)
Cu1 Cu1 O4 C9 3_666 -3.15(18)
O11 Cu2 O7 C17 3_566 -86.8(2)
O10 Cu2 O7 C17 . 80.4(2)
O8 Cu2 O7 C17 3_566 -1.1(5)
O2W Cu2 O7 C17 . 173.56(19)
Cu2 Cu2 O7 C17 3_566 -2.83(19)
O11 Cu2 O10 C25 3_566 26.6(5)
O8 Cu2 O10 C25 3_566 95.85(19)
O7 Cu2 O10 C25 . -72.55(19)
O2W Cu2 O10 C25 . -167.31(18)
Cu2 Cu2 O10 C25 3_566 8.25(17)
Cu1 O1 C1 O2 . -3.1(3)
Cu1 O1 C1 C2 . 178.14(15)
Cu1 O2 C1 O1 3_666 3.5(3)
Cu1 O2 C1 C2 3_666 -177.68(15)
O1 C1 C2 C5 . -95.4(3)
O2 C1 C2 C5 . 85.7(3)
O1 C1 C2 C3 . 83.5(3)
O2 C1 C2 C3 . -95.4(3)
C5 C2 C3 O3 . -5.4(4)
C1 C2 C3 O3 . 175.7(2)
C5 C2 C3 C4 . 174.3(3)
C1 C2 C3 C4 . -4.6(4)
C3 C2 C5 S1' . 12.3(7)
C1 C2 C5 S1' . -168.8(6)
C3 C2 C5 S1 . 0.8(7)
C1 C2 C5 S1 . 179.7(6)
C3 C2 C5 S2 . 171.7(2)
C1 C2 C5 S2 . -9.5(4)
C3 C2 C5 S2' . -158.5(2)
C1 C2 C5 S2' . 20.4(4)
C6' S1' C5 C2 . 156.5(5)
C6' S1' C5 S1 . -94(3)
C6' S1' C5 S2 . -2.3(9)
C6' S1' C5 S2' . -33.4(9)
C6 S1 C5 C2 . -171.0(5)
C6 S1 C5 S1' . 113(3)
C6 S1 C5 S2 . 18.4(10)
C6 S1 C5 S2' . -12.2(9)
C8 S2 C5 C2 . 172.5(6)
C8 S2 C5 S1' . -27.6(8)
C8 S2 C5 S1 . -16.1(8)
C8 S2 C5 S2' . 78.6(6)
C8' S2' C5 C2 . 173.5(5)
C8' S2' C5 S1' . 2.8(8)
C8' S2' C5 S1 . 12.7(7)
C8' S2' C5 S2 . -87.2(6)
C5 S1 C6 C7 . -41.6(13)
S1 C6 C7 C8 . 67.1(19)
C6 C7 C8 S2 . -61(2)
C5 S2 C8 C7 . 34.3(14)
C5 S1' C6' C7' . 50.9(13)
S1' C6' C7' C8' . -34(2)
C6' C7' C8' S2' . -10(3)
C5 S2' C8' C7' . 24.6(17)
Cu1 O4 C9 O5 . 7.3(3)
Cu1 O4 C9 C10 . -173.74(15)
Cu1 O5 C9 O4 3_666 -7.5(3)
Cu1 O5 C9 C10 3_666 173.49(15)
O4 C9 C10 C13 . -0.1(4)
O5 C9 C10 C13 . 178.9(2)
O4 C9 C10 C11 . -179.9(2)
O5 C9 C10 C11 . -0.8(3)
C13 C10 C11 O6 . 102.5(3)
C9 C10 C11 O6 . -77.7(3)
C13 C10 C11 C12 . -80.0(3)
C9 C10 C11 C12 . 99.8(3)
C9 C10 C13 S4 . -5.5(4)
C11 C10 C13 S4 . 174.21(19)
C9 C10 C13 S3 . 174.11(18)
C11 C10 C13 S3 . -6.1(3)
C16 S4 C13 C10 . 164.3(2)
C16 S4 C13 S3 . -15.31(18)
C14 S3 C13 C10 . 141.9(2)
C14 S3 C13 S4 . -38.39(18)
C13 S3 C14 C15 . 68.9(3)
S3 C14 C15 C16 . -29.7(4)
C14 C15 C16 S4 . -41.1(4)
C13 S4 C16 C15 . 64.3(3)
Cu2 O8 C17 O7 3_566 -7.0(3)
Cu2 O8 C17 C18 3_566 173.32(15)
Cu2 O7 C17 O8 . 6.9(4)
Cu2 O7 C17 C18 . -173.37(15)
O8 C17 C18 C21 . -96.6(3)
O7 C17 C18 C21 . 83.6(3)
O8 C17 C18 C19 . 82.3(3)
O7 C17 C18 C19 . -97.4(3)
C21 C18 C19 O9 . 4.3(4)
C17 C18 C19 O9 . -174.6(3)
C21 C18 C19 C20 . -174.9(3)
C17 C18 C19 C20 . 6.2(4)
C19 C18 C21 S7 . 0.1(4)
C17 C18 C21 S7 . 178.98(18)
C19 C18 C21 S8 . 178.5(2)
C17 C18 C21 S8 . -2.5(3)
C22 S7 C21 C18 . 168.5(2)
C22 S7 C21 S8 . -10.0(2)
C24 S8 C21 C18 . 139.4(2)
C24 S8 C21 S7 . -42.0(2)
C21 S7 C22 C23 . 61.9(3)
S7 C22 C23 C24 . -45.7(5)
C22 C23 C24 S8 . -23.5(5)
C21 S8 C24 C23 . 65.6(3)
Cu2 O10 C25 O11 . -10.1(3)
Cu2 O10 C25 C26 . 169.07(14)
Cu2 O11 C25 O10 3_566 4.4(3)
Cu2 O11 C25 C26 3_566 -174.85(14)
O10 C25 C26 C29 . -6.7(3)
O11 C25 C26 C29 . 172.5(2)
O10 C25 C26 C27 . 176.7(2)
O11 C25 C26 C27 . -4.0(3)
C29 C26 C27 O12 . -27.6(3)
C25 C26 C27 O12 . 148.9(2)
C29 C26 C27 C28 . 150.0(2)
C25 C26 C27 C28 . -33.4(3)
C27 C26 C29 S6 . 174.73(17)
C25 C26 C29 S6 . -1.7(3)
C27 C26 C29 S5 . -7.2(3)
C25 C26 C29 S5 . 176.33(16)
C32 S6 C29 C26 . -162.1(2)
C32 S6 C29 S5 . 19.76(18)
C30 S5 C29 C26 . -143.88(19)
C30 S5 C29 S6 . 34.28(16)
C29 S5 C30 C31 . -72.9(2)
S5 C30 C31 C32 . 36.9(3)
C30 C31 C32 S6 . 35.3(3)
C29 S6 C32 C31 . -65.2(3)
