#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107133.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_7107133
loop_
_publ_author_name
'Bin Zhang'
'Yan Zhang'
'Daoben Zhu'
_publ_section_title
;
 (BEDT-TTF)3Cu2(C2O4)3(CH3OH)2: an organic-inorganic hybrid
 antiferromagnetic semiconductor
;
_journal_name_full               Chem.Commun.
_journal_page_first              197
_journal_paper_doi               10.1039/c1cc15227k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C38 H32 Cu2 O14 S24'
_chemical_formula_weight         1609.16
_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                104.959(2)
_cell_angle_beta                 102.301(2)
_cell_angle_gamma                91.736(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6554(3)
_cell_length_b                   16.9210(6)
_cell_length_c                   20.0587(8)
_cell_measurement_reflns_used    57309
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     2761.70(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30239
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5639
_reflns_number_total             9650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15227k.txt
_cod_data_source_block           160K
_cod_database_code               7107133
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
Cu1 Cu 0.58786(7) 0.34899(4) 0.00684(3) 0.03405(19) Uani 1 1 d .
Cu2 Cu 0.08170(7) 0.16082(4) 0.01420(3) 0.03321(19) Uani 1 1 d .
S1 S 0.27528(16) -0.12332(7) 0.43997(6) 0.0348(3) Uani 1 1 d .
S2 S 0.11208(15) 0.01367(7) 0.40177(6) 0.0317(3) Uani 1 1 d .
S3 S 0.37284(15) -0.01678(7) 0.60353(6) 0.0327(3) Uani 1 1 d .
S4 S 0.21393(15) 0.12132(7) 0.56539(6) 0.0329(3) Uani 1 1 d .
S5 S 0.21710(16) -0.23141(7) 0.29628(6) 0.0349(3) Uani 1 1 d .
S6 S 0.03358(15) -0.06533(7) 0.24691(6) 0.0322(3) Uani 1 1 d .
S7 S 0.45956(15) 0.06174(7) 0.75752(6) 0.0317(3) Uani 1 1 d .
S8 S 0.27923(16) 0.23007(7) 0.70951(6) 0.0341(3) Uani 1 1 d .
S9 S 1.05987(15) 0.35119(7) 0.39462(6) 0.0330(3) Uani 1 1 d .
S10 S 0.90822(15) 0.21822(7) 0.43402(6) 0.0324(3) Uani 1 1 d .
S11 S 1.15205(15) 0.45708(7) 0.55754(6) 0.0339(3) Uani 1 1 d .
S12 S 0.99703(15) 0.32597(7) 0.59820(6) 0.0318(3) Uani 1 1 d .
S13 S 1.00925(15) 0.26149(7) 0.24220(6) 0.0320(3) Uani 1 1 d .
S14 S 0.83663(15) 0.10274(7) 0.29334(6) 0.0285(3) Uani 1 1 d .
S15 S 1.27234(16) 0.56179(7) 0.70118(6) 0.0361(4) Uani 1 1 d .
S16 S 1.08639(15) 0.40536(7) 0.75191(6) 0.0318(3) Uani 1 1 d .
S17 S 0.54964(15) 0.34817(7) 0.40392(6) 0.0312(3) Uani 1 1 d .
S18 S 0.39977(15) 0.21723(7) 0.44612(6) 0.0322(3) Uani 1 1 d .
S19 S 0.64003(15) 0.45803(7) 0.56731(6) 0.0321(3) Uani 1 1 d .
S20 S 0.49368(15) 0.32593(7) 0.60947(6) 0.0313(3) Uani 1 1 d .
S21 S 0.48263(15) 0.25936(7) 0.25098(6) 0.0321(3) Uani 1 1 d .
S22 S 0.30179(15) 0.10435(7) 0.30423(6) 0.0333(3) Uani 1 1 d .
S23 S 0.75560(16) 0.56529(7) 0.71088(6) 0.0365(4) Uani 1 1 d .
S24 S 0.59534(16) 0.40398(7) 0.76373(6) 0.0327(3) Uani 1 1 d .
O1 O 0.5186(4) 0.2667(2) 0.07936(18) 0.0480(10) Uani 1 1 d .
O2 O 0.3639(4) 0.30346(19) -0.04448(16) 0.0349(9) Uani 1 1 d .
O3 O 0.3045(4) 0.1827(2) 0.06795(16) 0.0419(9) Uani 1 1 d .
O4 O 0.1546(4) 0.22373(19) -0.04464(15) 0.0356(9) Uani 1 1 d .
O5 O 0.8117(4) 0.36837(19) 0.06352(15) 0.0344(9) Uani 1 1 d .
O6 O 0.6653(4) 0.25090(19) -0.04871(15) 0.0388(9) Uani 1 1 d .
O7 O 1.0109(4) 0.2905(2) 0.08472(16) 0.0407(9) Uani 1 1 d .
O8 O 0.8581(4) 0.16963(19) -0.03295(15) 0.0340(8) Uani 1 1 d .
O9 O 0.5104(4) 0.44456(19) 0.06385(15) 0.0316(8) Uani 1 1 d .
O10 O 0.5779(4) 0.43243(19) -0.06392(16) 0.0363(9) Uani 1 1 d .
O11 O 0.0199(4) 0.09131(18) 0.06939(14) 0.0311(8) Uani 1 1 d .
O12 O 0.0626(4) 0.03670(19) -0.06483(15) 0.0355(9) Uani 1 1 d .
C1 C 0.2206(5) -0.0243(3) 0.4683(2) 0.0259(12) Uani 1 1 d .
C2 C 0.2629(5) 0.0215(3) 0.5372(2) 0.0285(12) Uani 1 1 d .
C3 C 0.1911(5) -0.1359(3) 0.3499(2) 0.0270(12) Uani 1 1 d .
C4 C 0.1194(5) -0.0722(3) 0.3325(2) 0.0257(12) Uani 1 1 d .
C5 C 0.3684(6) 0.0700(3) 0.6730(2) 0.0269(12) Uani 1 1 d .
C6 C 0.2990(5) 0.1336(3) 0.6549(2) 0.0288(12) Uani 1 1 d .
C7 C 0.0941(6) -0.2290(3) 0.2115(2) 0.0381(14) Uani 1 1 d .
H7A H 0.1199 -0.2736 0.1737 0.046 Uiso 1 1 calc R
H7B H -0.0187 -0.2399 0.2119 0.046 Uiso 1 1 calc R
C8 C 0.1150(6) -0.1489(3) 0.1940(2) 0.0347(13) Uani 1 1 d .
H8A H 0.0639 -0.1562 0.1435 0.042 Uiso 1 1 calc R
H8B H 0.2298 -0.1342 0.2004 0.042 Uiso 1 1 calc R
C9 C 0.3948(6) 0.1504(3) 0.8132(2) 0.0312(13) Uani 1 1 d .
H9A H 0.2810 0.1393 0.8118 0.037 Uiso 1 1 calc R
H9B H 0.4549 0.1588 0.8627 0.037 Uiso 1 1 calc R
C10 C 0.4170(6) 0.2287(3) 0.7910(2) 0.0346(13) Uani 1 1 d .
H10A H 0.5269 0.2350 0.7849 0.041 Uiso 1 1 calc R
H10B H 0.4035 0.2763 0.8295 0.041 Uiso 1 1 calc R
C11 C 1.0131(5) 0.3148(3) 0.4618(2) 0.0289(12) Uani 1 1 d .
C12 C 1.0511(5) 0.3601(3) 0.5310(2) 0.0249(12) Uani 1 1 d .
C13 C 0.9898(5) 0.2606(3) 0.3269(2) 0.0257(12) Uani 1 1 d .
C14 C 0.9221(5) 0.1995(3) 0.3456(2) 0.0246(11) Uani 1 1 d .
C15 C 1.1673(6) 0.4697(3) 0.6479(2) 0.0275(12) Uani 1 1 d .
C16 C 1.0959(6) 0.4098(3) 0.6670(2) 0.0281(12) Uani 1 1 d .
C17 C 0.8477(5) 0.1861(3) 0.1891(2) 0.0268(12) Uani 1 1 d .
H17A H 0.7460 0.2072 0.1974 0.032 Uiso 1 1 calc R
H17B H 0.8463 0.1785 0.1384 0.032 Uiso 1 1 calc R
C18 C 0.8598(6) 0.1040(3) 0.2054(2) 0.0283(12) Uani 1 1 d .
H18A H 0.9646 0.0850 0.2000 0.034 Uiso 1 1 calc R
H18B H 0.7777 0.0639 0.1698 0.034 Uiso 1 1 calc R
C19 C 1.2217(7) 0.5659(3) 0.7851(2) 0.0478(16) Uani 1 1 d .
H19A H 1.2964 0.6078 0.8228 0.057 Uiso 1 1 calc R
H19B H 1.1140 0.5847 0.7832 0.057 Uiso 1 1 calc R
C20 C 1.2246(7) 0.4888(3) 0.8052(3) 0.0535(17) Uani 1 1 d .
H20A H 1.2084 0.5007 0.8541 0.064 Uiso 1 1 calc R
H20B H 1.3324 0.4704 0.8067 0.064 Uiso 1 1 calc R
C21 C 0.5015(5) 0.3139(3) 0.4720(2) 0.0260(12) Uani 1 1 d .
C22 C 0.5417(5) 0.3610(3) 0.5413(2) 0.0252(12) Uani 1 1 d .
C23 C 0.4675(5) 0.2596(3) 0.3370(2) 0.0254(12) Uani 1 1 d .
C24 C 0.3966(5) 0.1995(3) 0.3560(2) 0.0278(12) Uani 1 1 d .
C25 C 0.6579(6) 0.4714(3) 0.6580(2) 0.0282(12) Uani 1 1 d .
C26 C 0.5948(5) 0.4103(3) 0.6777(2) 0.0253(12) Uani 1 1 d .
C27 C 0.4521(6) 0.1496(3) 0.2095(2) 0.0321(13) Uani 1 1 d .
H27A H 0.4523 0.1395 0.1587 0.039 Uiso 1 1 calc R
H27B H 0.5419 0.1230 0.2316 0.039 Uiso 1 1 calc R
C28 C 0.3002(6) 0.1108(3) 0.2159(2) 0.0326(13) Uani 1 1 d .
H28A H 0.2791 0.0548 0.1832 0.039 Uiso 1 1 calc R
H28B H 0.2123 0.1431 0.2009 0.039 Uiso 1 1 calc R
C29 C 0.7092(6) 0.5686(3) 0.7955(2) 0.0340(13) Uani 1 1 d .
H29A H 0.7763 0.6143 0.8325 0.041 Uiso 1 1 calc R
H29B H 0.5969 0.5801 0.7930 0.041 Uiso 1 1 calc R
C30 C 0.7347(6) 0.4904(3) 0.8167(2) 0.0314(12) Uani 1 1 d .
H30A H 0.7282 0.5003 0.8668 0.038 Uiso 1 1 calc R
H30B H 0.8434 0.4758 0.8137 0.038 Uiso 1 1 calc R
C31 C 0.3838(7) 0.2344(3) 0.0491(2) 0.0345(13) Uani 1 1 d .
C32 C 0.2948(6) 0.2564(3) -0.0189(2) 0.0305(13) Uani 1 1 d .
C33 C 0.8837(6) 0.3043(3) 0.0509(2) 0.0280(12) Uani 1 1 d .
C34 C 0.7961(6) 0.2358(3) -0.0156(2) 0.0305(12) Uani 1 1 d .
C35 C 0.4813(6) 0.5044(3) 0.0375(2) 0.0300(12) Uani 1 1 d .
C36 C -0.0132(6) 0.0148(3) 0.0384(2) 0.0310(13) Uani 1 1 d .
O13 O 0.3648(6) -0.0453(3) 0.1047(2) 0.0915(16) Uani 1 1 d .
C37 C 0.4397(10) -0.0342(5) 0.0521(4) 0.106(3) Uani 1 1 d .
O14 O -0.1333(8) -0.3905(4) 0.1020(3) 0.082(3) Uani 0.736(11) 1 d P
O14A O 0.092(3) -0.3811(11) 0.0815(9) 0.092(9) Uani 0.264(11) 1 d P
C38 C -0.0583(11) -0.4199(5) 0.0495(4) 0.083(2) 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
O9 Cu1 O6 178.40(14) . .
O9 Cu1 O5 96.45(12) . .
O6 Cu1 O5 83.31(13) . .
O9 Cu1 O2 90.91(13) . .
O6 Cu1 O2 89.01(13) . .
O5 Cu1 O2 166.22(14) . .
O9 Cu1 O10 80.17(12) . .
O6 Cu1 O10 101.43(13) . .
O5 Cu1 O10 104.09(13) . .
O2 Cu1 O10 88.60(13) . .
O9 Cu1 O1 90.36(13) . .
O6 Cu1 O1 88.06(13) . .
O5 Cu1 O1 90.55(12) . .
O2 Cu1 O1 77.73(13) . .
O10 Cu1 O1 163.29(12) . .
O11 Cu2 O4 175.26(13) . .
O11 Cu2 O3 94.62(14) . .
O4 Cu2 O3 83.69(14) . .
O11 Cu2 O8 93.48(13) . 1_455
O4 Cu2 O8 89.12(13) . 1_455
O3 Cu2 O8 165.46(13) . 1_455
O11 Cu2 O12 80.29(11) . .
O4 Cu2 O12 95.91(13) . .
O3 Cu2 O12 106.39(13) . .
O8 Cu2 O12 86.87(12) 1_455 .
C1 S1 C3 95.4(2) . .
C1 S2 C4 95.4(2) . .
C2 S3 C5 95.3(2) . .
C2 S4 C6 95.3(2) . .
C3 S5 C7 101.1(2) . .
C4 S6 C8 100.9(2) . .
C5 S7 C9 100.9(2) . .
C6 S8 C10 100.7(2) . .
C11 S9 C13 95.6(2) . .
C11 S10 C14 95.2(2) . .
C12 S11 C15 95.1(2) . .
C12 S12 C16 95.3(2) . .
C13 S13 C17 99.8(2) . .
C14 S14 C18 102.8(2) . .
C15 S15 C19 101.1(2) . .
C16 S16 C20 101.3(3) . .
C21 S17 C23 95.4(2) . .
C21 S18 C24 95.6(2) . .
C22 S19 C25 95.6(2) . .
C22 S20 C26 95.0(2) . .
C23 S21 C27 99.3(2) . .
C24 S22 C28 102.1(2) . .
C25 S23 C29 101.7(2) . .
C26 S24 C30 101.2(2) . .
C31 O1 Cu1 105.5(3) . .
C32 O2 Cu1 117.2(3) . .
C31 O3 Cu2 112.7(3) . .
C32 O4 Cu2 112.7(3) . .
C33 O5 Cu1 111.3(3) . .
C34 O6 Cu1 111.1(3) . .
C34 O8 Cu2 119.7(3) . 1_655
C35 O9 Cu1 117.6(3) . .
C35 O10 Cu1 108.5(3) 2_665 .
C36 O11 Cu2 117.1(3) . .
C36 O12 Cu2 107.3(3) 2 .
C2 C1 S2 122.0(3) . .
C2 C1 S1 122.8(3) . .
S2 C1 S1 115.1(2) . .
C1 C2 S4 123.1(4) . .
C1 C2 S3 121.8(3) . .
S4 C2 S3 115.1(2) . .
C4 C3 S5 130.2(3) . .
C4 C3 S1 116.8(3) . .
S5 C3 S1 113.0(3) . .
C3 C4 S2 117.2(3) . .
C3 C4 S6 126.9(3) . .
S2 C4 S6 115.9(3) . .
C6 C5 S3 116.5(3) . .
C6 C5 S7 128.8(3) . .
S3 C5 S7 114.6(3) . .
C5 C6 S4 117.6(3) . .
C5 C6 S8 128.8(3) . .
S4 C6 S8 113.6(3) . .
C8 C7 S5 113.5(3) . .
C8 C7 H7A 108.9 . .
S5 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
S5 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C7 C8 S6 114.2(3) . .
C7 C8 H8A 108.7 . .
S6 C8 H8A 108.7 . .
C7 C8 H8B 108.7 . .
S6 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C10 C9 S7 113.4(3) . .
C10 C9 H9A 108.9 . .
S7 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
S7 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 S8 113.3(3) . .
C9 C10 H10A 108.9 . .
S8 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
S8 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C12 C11 S9 122.1(4) . .
C12 C11 S10 122.8(4) . .
S9 C11 S10 115.0(2) . .
C11 C12 S11 122.2(4) . .
C11 C12 S12 122.4(4) . .
S11 C12 S12 115.3(2) . .
C14 C13 S13 127.4(3) . .
C14 C13 S9 116.4(3) . .
S13 C13 S9 116.2(3) . .
C13 C14 S14 129.4(3) . .
C13 C14 S10 117.4(3) . .
S14 C14 S10 113.2(3) . .
C16 C15 S15 129.1(3) . .
C16 C15 S11 117.5(3) . .
S15 C15 S11 113.4(3) . .
C15 C16 S16 128.4(3) . .
C15 C16 S12 116.5(3) . .
S16 C16 S12 115.1(3) . .
C18 C17 S13 113.1(3) . .
C18 C17 H17A 109.0 . .
S13 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
S13 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C17 C18 S14 115.5(3) . .
C17 C18 H18A 108.4 . .
S14 C18 H18A 108.4 . .
C17 C18 H18B 108.4 . .
S14 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
C20 C19 S15 115.7(4) . .
C20 C19 H19A 108.4 . .
S15 C19 H19A 108.4 . .
C20 C19 H19B 108.4 . .
S15 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
C19 C20 S16 118.4(4) . .
C19 C20 H20A 107.7 . .
S16 C20 H20A 107.7 . .
C19 C20 H20B 107.7 . .
S16 C20 H20B 107.7 . .
H20A C20 H20B 107.1 . .
C22 C21 S18 123.0(4) . .
C22 C21 S17 121.7(3) . .
S18 C21 S17 115.2(2) . .
C21 C22 S19 123.4(4) . .
C21 C22 S20 121.5(3) . .
S19 C22 S20 115.1(2) . .
C24 C23 S17 117.3(3) . .
C24 C23 S21 126.7(3) . .
S17 C23 S21 116.0(3) . .
C23 C24 S22 129.9(3) . .
C23 C24 S18 116.5(3) . .
S22 C24 S18 113.6(3) . .
C26 C25 S23 128.7(3) . .
C26 C25 S19 117.2(3) . .
S23 C25 S19 114.0(3) . .
C25 C26 S24 128.4(3) . .
C25 C26 S20 116.7(3) . .
S24 C26 S20 114.8(3) . .
C28 C27 S21 113.4(3) . .
C28 C27 H27A 108.9 . .
S21 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
S21 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C27 C28 S22 113.5(3) . .
C27 C28 H28A 108.9 . .
S22 C28 H28A 108.9 . .
C27 C28 H28B 108.9 . .
S22 C28 H28B 108.9 . .
H28A C28 H28B 107.7 . .
C30 C29 S23 113.2(3) . .
C30 C29 H29A 108.9 . .
S23 C29 H29A 108.9 . .
C30 C29 H29B 108.9 . .
S23 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C29 C30 S24 114.8(3) . .
C29 C30 H30A 108.6 . .
S24 C30 H30A 108.6 . .
C29 C30 H30B 108.6 . .
S24 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
O1 C31 O3 126.3(5) . .
O1 C31 C32 119.7(5) . .
O3 C31 C32 114.0(5) . .
O2 C32 O4 124.5(5) . .
O2 C32 C31 119.7(5) . .
O4 C32 C31 115.7(5) . .
O7 C33 O5 127.9(4) . .
O7 C33 C34 117.9(4) . .
O5 C33 C34 114.2(4) . .
O6 C34 O8 124.1(4) . .
O6 C34 C33 116.7(4) . .
O8 C34 C33 119.2(4) . .
O10 C35 O9 126.4(4) 2_665 .
O10 C35 C35 117.4(6) 2_665 2_665
O9 C35 C35 116.1(6) . 2_665
O12 C36 O11 125.0(4) 2 .
O12 C36 C36 118.5(6) 2 2
O11 C36 C36 116.5(6) . 2
O14 C38 O14A 99.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O9 1.952(3) .
Cu1 O6 1.969(3) .
Cu1 O5 1.996(3) .
Cu1 O2 2.015(3) .
Cu1 O10 2.237(3) .
Cu1 O1 2.404(4) .
Cu2 O11 1.945(3) .
Cu2 O4 1.962(3) .
Cu2 O3 1.971(3) .
Cu2 O8 1.993(3) 1_455
Cu2 O12 2.258(3) .
Cu2 O7 2.456(3) 1_455
S1 C1 1.739(4) .
S1 C3 1.752(4) .
S2 C1 1.738(4) .
S2 C4 1.746(4) .
S3 C2 1.743(4) .
S3 C5 1.752(4) .
S4 C2 1.733(5) .
S4 C6 1.745(4) .
S5 C3 1.746(4) .
S5 C7 1.815(4) .
S6 C4 1.754(4) .
S6 C8 1.796(4) .
S7 C5 1.753(4) .
S7 C9 1.806(4) .
S8 C6 1.751(4) .
S8 C10 1.813(4) .
S9 C11 1.734(5) .
S9 C13 1.755(4) .
S10 C11 1.740(5) .
S10 C14 1.751(4) .
S11 C12 1.733(4) .
S11 C15 1.745(4) .
S12 C12 1.740(5) .
S12 C16 1.750(4) .
S13 C13 1.746(5) .
S13 C17 1.809(4) .
S14 C14 1.742(4) .
S14 C18 1.822(4) .
S15 C15 1.743(4) .
S15 C19 1.813(5) .
S16 C16 1.743(5) .
S16 C20 1.773(5) .
S17 C21 1.735(5) .
S17 C23 1.744(4) .
S18 C21 1.732(4) .
S18 C24 1.749(4) .
S19 C22 1.726(4) .
S19 C25 1.746(4) .
S20 C22 1.744(5) .
S20 C26 1.756(4) .
S21 C23 1.757(4) .
S21 C27 1.814(4) .
S22 C24 1.742(4) .
S22 C28 1.801(4) .
S23 C25 1.741(4) .
S23 C29 1.813(5) .
S24 C26 1.755(4) .
S24 C30 1.808(4) .
O1 C31 1.232(6) .
O2 C32 1.253(5) .
O3 C31 1.274(6) .
O4 C32 1.261(5) .
O5 C33 1.263(5) .
O6 C34 1.254(5) .
O7 C33 1.227(5) .
O8 C34 1.256(5) .
O8 Cu2 1.993(3) 1_655
O9 C35 1.266(5) .
O10 C35 1.241(5) 2_665
O11 C36 1.277(5) .
O12 C36 1.240(5) 2
C1 C2 1.365(6) .
C3 C4 1.346(6) .
C5 C6 1.341(6) .
C7 C8 1.499(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.522(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.364(5) .
C13 C14 1.346(6) .
C15 C16 1.349(6) .
C17 C18 1.510(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.461(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.376(5) .
C23 C24 1.349(6) .
C25 C26 1.339(6) .
C27 C28 1.496(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.499(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.557(7) .
C33 C34 1.553(6) .
C35 O10 1.241(5) 2_665
C35 C35 1.577(9) 2_665
C36 O12 1.240(5) 2
C36 C36 1.559(9) 2
O13 C37 1.399(8) .
O14 C38 1.349(8) .
O14A C38 1.38(2) .
