#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107134.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_7107134
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                105.1270(10)
_cell_angle_beta                 102.346(2)
_cell_angle_gamma                91.8790(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7501(3)
_cell_length_b                   16.9319(6)
_cell_length_c                   20.1421(8)
_cell_measurement_reflns_used    45193
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     2801.70(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 3.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1066
_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            31941
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.907
_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         0.727
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0464
_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)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                4982
_reflns_number_total             9821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15227k.txt
_cod_data_source_block           290K
_cod_database_code               7107134
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 0.58561(7) 0.34866(3) 0.00724(3) 0.0437(2) Uani 1 1 d .
Cu2 Cu 0.07797(7) 0.16155(3) 0.01343(3) 0.0441(2) Uani 1 1 d .
S1 S 0.27674(17) -0.12217(8) 0.43988(6) 0.0541(4) Uani 1 1 d .
S2 S 0.11249(16) 0.01344(7) 0.40213(6) 0.0483(4) Uani 1 1 d .
S3 S 0.37184(16) -0.01521(7) 0.60305(6) 0.0497(4) Uani 1 1 d .
S4 S 0.21317(17) 0.12171(8) 0.56518(6) 0.0511(4) Uani 1 1 d .
S5 S 0.21937(17) -0.23022(7) 0.29675(6) 0.0553(4) Uani 1 1 d .
S6 S 0.03254(16) -0.06666(8) 0.24792(6) 0.0500(4) Uani 1 1 d .
S7 S 0.45937(16) 0.06471(8) 0.75654(6) 0.0495(4) Uani 1 1 d .
S8 S 0.27787(17) 0.23098(7) 0.70871(6) 0.0535(4) Uani 1 1 d .
S9 S 1.05789(17) 0.35018(7) 0.39422(6) 0.0497(4) Uani 1 1 d .
S10 S 0.90809(17) 0.21759(7) 0.43322(6) 0.0488(4) Uani 1 1 d .
S11 S 1.15154(16) 0.45612(7) 0.55689(6) 0.0500(4) Uani 1 1 d .
S12 S 0.99752(16) 0.32566(7) 0.59711(6) 0.0480(4) Uani 1 1 d .
S13 S 1.00300(16) 0.26186(7) 0.24196(6) 0.0491(4) Uani 1 1 d .
S14 S 0.83161(15) 0.10302(7) 0.29243(6) 0.0436(4) Uani 1 1 d .
S15 S 1.27170(17) 0.56119(8) 0.70024(6) 0.0525(4) Uani 1 1 d .
S16 S 1.08572(16) 0.40576(7) 0.75036(6) 0.0472(4) Uani 1 1 d .
S17 S 0.54872(16) 0.34727(7) 0.40438(6) 0.0491(4) Uani 1 1 d .
S18 S 0.40141(17) 0.21658(8) 0.44611(6) 0.0501(4) Uani 1 1 d .
S19 S 0.64058(16) 0.45722(7) 0.56741(6) 0.0487(4) Uani 1 1 d .
S20 S 0.49468(16) 0.32569(7) 0.60898(6) 0.0476(4) Uani 1 1 d .
S21 S 0.48113(17) 0.25870(8) 0.25183(6) 0.0490(4) Uani 1 1 d .
S22 S 0.30263(16) 0.10373(8) 0.30442(6) 0.0517(4) Uani 1 1 d .
S23 S 0.75446(17) 0.56518(8) 0.71029(6) 0.0551(4) Uani 1 1 d .
S24 S 0.59295(17) 0.40494(7) 0.76281(6) 0.0483(4) Uani 1 1 d .
O1 O 0.5127(4) 0.2666(2) 0.07970(18) 0.0632(11) Uani 1 1 d .
O2 O 0.3633(4) 0.30247(19) -0.04351(15) 0.0457(9) Uani 1 1 d .
O3 O 0.2985(4) 0.1838(2) 0.06822(17) 0.0588(10) Uani 1 1 d .
O4 O 0.1544(4) 0.22378(19) -0.04431(15) 0.0488(9) Uani 1 1 d .
O5 O 0.8068(4) 0.36748(19) 0.06419(15) 0.0475(9) Uani 1 1 d .
O6 O 0.6630(4) 0.25078(19) -0.04813(15) 0.0519(10) Uani 1 1 d .
O7 O 1.0056(4) 0.2903(2) 0.08422(16) 0.0566(10) Uani 1 1 d .
O8 O 0.8570(4) 0.17092(19) -0.03462(15) 0.0484(9) Uani 1 1 d .
O9 O 0.5119(4) 0.44496(18) 0.06412(14) 0.0428(9) Uani 1 1 d .
O10 O 0.5745(4) 0.43145(19) -0.06396(15) 0.0480(9) Uani 1 1 d .
O11 O 0.0161(4) 0.09186(18) 0.06825(14) 0.0426(9) Uani 1 1 d .
O12 O 0.0610(4) 0.03617(19) -0.06469(16) 0.0513(10) Uani 1 1 d .
C1 C 0.2212(5) -0.0239(3) 0.4681(2) 0.0426(13) Uani 1 1 d .
C2 C 0.2624(5) 0.0221(3) 0.5370(2) 0.0407(13) Uani 1 1 d .
C3 C 0.1923(5) -0.1353(3) 0.3500(2) 0.0388(13) Uani 1 1 d .
C4 C 0.1203(5) -0.0721(3) 0.3328(2) 0.0360(12) Uani 1 1 d .
C5 C 0.3681(6) 0.0715(3) 0.6722(2) 0.0396(13) Uani 1 1 d .
C6 C 0.2989(6) 0.1348(3) 0.6544(2) 0.0405(13) Uani 1 1 d .
C7 C 0.0993(7) -0.2281(3) 0.2120(2) 0.0698(19) Uani 1 1 d .
H7A H 0.1301 -0.2697 0.1753 0.084 Uiso 1 1 calc R
H7B H -0.0093 -0.2432 0.2109 0.084 Uiso 1 1 calc R
C8 C 0.1084(7) -0.1494(3) 0.1952(2) 0.0673(18) Uani 1 1 d .
H8A H 0.0530 -0.1577 0.1464 0.081 Uiso 1 1 calc R
H8B H 0.2178 -0.1335 0.1985 0.081 Uiso 1 1 calc R
C9 C 0.3967(6) 0.1522(3) 0.8118(2) 0.0558(15) Uani 1 1 d .
H9A H 0.2878 0.1400 0.8122 0.067 Uiso 1 1 calc R
H9B H 0.4584 0.1613 0.8597 0.067 Uiso 1 1 calc R
C10 C 0.4103(7) 0.2298(3) 0.7903(2) 0.0589(16) Uani 1 1 d .
H10A H 0.5172 0.2394 0.7860 0.071 Uiso 1 1 calc R
H10B H 0.3920 0.2751 0.8278 0.071 Uiso 1 1 calc R
C11 C 1.0115(5) 0.3137(3) 0.4611(2) 0.0414(13) Uani 1 1 d .
C12 C 1.0508(5) 0.3595(3) 0.5304(2) 0.0395(13) Uani 1 1 d .
C13 C 0.9848(5) 0.2607(3) 0.3264(2) 0.0375(13) Uani 1 1 d .
C14 C 0.9178(5) 0.1995(3) 0.3449(2) 0.0363(12) Uani 1 1 d .
C15 C 1.1671(6) 0.4693(3) 0.6468(2) 0.0387(13) Uani 1 1 d .
C16 C 1.0955(5) 0.4103(3) 0.6656(2) 0.0375(13) Uani 1 1 d .
C17 C 0.8447(5) 0.1858(3) 0.1890(2) 0.0399(13) Uani 1 1 d .
H17A H 0.7458 0.2061 0.1967 0.048 Uiso 1 1 calc R
H17B H 0.8440 0.1781 0.1395 0.048 Uiso 1 1 calc R
C18 C 0.8564(6) 0.1037(3) 0.2052(2) 0.0444(14) Uani 1 1 d .
H18A H 0.9583 0.0853 0.2004 0.053 Uiso 1 1 calc R
H18B H 0.7773 0.0641 0.1700 0.053 Uiso 1 1 calc R
C19 C 1.2299(7) 0.5642(3) 0.7844(2) 0.0699(19) Uani 1 1 d .
H19A H 1.3131 0.5998 0.8207 0.084 Uiso 1 1 calc R
H19B H 1.1335 0.5904 0.7866 0.084 Uiso 1 1 calc R
C20 C 1.2139(9) 0.4912(4) 0.8024(3) 0.103(3) Uani 1 1 d .
H20A H 1.1870 0.5056 0.8480 0.124 Uiso 1 1 calc R
H20B H 1.3179 0.4721 0.8099 0.124 Uiso 1 1 calc R
C21 C 0.5024(5) 0.3133(3) 0.4721(2) 0.0399(13) Uani 1 1 d .
C22 C 0.5424(5) 0.3602(3) 0.5413(2) 0.0382(13) Uani 1 1 d .
C23 C 0.4670(5) 0.2586(3) 0.3370(2) 0.0359(12) Uani 1 1 d .
C24 C 0.3982(5) 0.1987(3) 0.3561(2) 0.0382(13) Uani 1 1 d .
C25 C 0.6573(6) 0.4712(3) 0.6577(2) 0.0395(13) Uani 1 1 d .
C26 C 0.5945(6) 0.4104(3) 0.6775(2) 0.0372(13) Uani 1 1 d .
C27 C 0.4452(6) 0.1494(3) 0.2092(2) 0.0562(16) Uani 1 1 d .
H27A H 0.4418 0.1405 0.1593 0.067 Uiso 1 1 calc R
H27B H 0.5331 0.1226 0.2288 0.067 Uiso 1 1 calc R
C28 C 0.2993(6) 0.1099(3) 0.2162(2) 0.0505(15) Uani 1 1 d .
H28A H 0.2801 0.0548 0.1844 0.061 Uiso 1 1 calc R
H28B H 0.2124 0.1404 0.2015 0.061 Uiso 1 1 calc R
C29 C 0.7125(6) 0.5687(3) 0.7952(2) 0.0542(15) Uani 1 1 d .
H29A H 0.7821 0.6121 0.8313 0.065 Uiso 1 1 calc R
H29B H 0.6056 0.5828 0.7943 0.065 Uiso 1 1 calc R
C30 C 0.7304(6) 0.4913(3) 0.8152(2) 0.0520(15) Uani 1 1 d .
H30A H 0.7224 0.5015 0.8640 0.062 Uiso 1 1 calc R
H30B H 0.8356 0.4761 0.8132 0.062 Uiso 1 1 calc R
C31 C 0.3787(7) 0.2346(3) 0.0498(3) 0.0450(14) Uani 1 1 d .
C32 C 0.2927(7) 0.2560(3) -0.0178(2) 0.0388(13) Uani 1 1 d .
C33 C 0.8793(6) 0.3043(3) 0.0507(2) 0.0383(13) Uani 1 1 d .
C34 C 0.7944(6) 0.2356(3) -0.0164(2) 0.0366(13) Uani 1 1 d .
C35 C 0.4821(5) 0.5049(3) 0.0377(2) 0.0366(13) Uani 1 1 d .
C36 C -0.0129(6) 0.0156(3) 0.0381(2) 0.0385(13) Uani 1 1 d .
O13 O 0.3721(7) -0.0433(3) 0.1013(3) 0.150(2) Uani 1 1 d .
C37 C 0.4552(16) -0.0387(7) 0.0487(6) 0.224(7) Uani 1 1 d .
O14 O -0.1320(9) -0.3889(4) 0.1034(4) 0.100(4) Uani 0.719(15) 1 d P
O14A O 0.064(5) -0.3886(15) 0.0805(14) 0.178(16) Uani 0.281(15) 1 d P
C38 C -0.0634(15) -0.4220(7) 0.0492(6) 0.122(4) 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 178.60(13) . .
O9 Cu1 O5 96.05(13) . .
O6 Cu1 O5 82.91(13) . .
O9 Cu1 O2 91.46(13) . .
O6 Cu1 O2 89.34(13) . .
O5 Cu1 O2 165.39(14) . .
O9 Cu1 O10 80.02(12) . .
O6 Cu1 O10 101.14(13) . .
O5 Cu1 O10 104.98(13) . .
O2 Cu1 O10 88.62(13) . .
O9 Cu1 O1 90.32(13) . .
O6 Cu1 O1 88.75(13) . .
O5 Cu1 O1 90.73(13) . .
O2 Cu1 O1 76.69(13) . .
O10 Cu1 O1 162.26(12) . .
O11 Cu2 O4 174.45(13) . .
O11 Cu2 O3 94.27(14) . .
O4 Cu2 O3 83.15(15) . .
O11 Cu2 O8 94.12(13) . 1_455
O4 Cu2 O8 89.47(14) . 1_455
O3 Cu2 O8 165.05(14) . 1_455
O11 Cu2 O12 79.77(11) . .
O4 Cu2 O12 96.18(13) . .
O3 Cu2 O12 106.03(13) . .
O8 Cu2 O12 87.63(12) 1_455 .
C1 S1 C3 95.3(2) . .
C1 S2 C4 95.6(2) . .
C2 S3 C5 95.5(2) . .
C2 S4 C6 95.3(2) . .
C3 S5 C7 101.1(2) . .
C4 S6 C8 101.4(2) . .
C5 S7 C9 101.6(2) . .
C6 S8 C10 100.8(2) . .
C11 S9 C13 95.7(2) . .
C11 S10 C14 95.4(2) . .
C12 S11 C15 95.2(2) . .
C12 S12 C16 95.0(2) . .
C13 S13 C17 99.9(2) . .
C14 S14 C18 102.9(2) . .
C15 S15 C19 101.7(2) . .
C20 S16 C16 100.8(3) . .
C21 S17 C23 95.9(2) . .
C21 S18 C24 95.6(2) . .
C22 S19 C25 95.6(2) . .
C22 S20 C26 95.3(2) . .
C23 S21 C27 99.4(2) . .
C24 S22 C28 102.2(2) . .
C25 S23 C29 102.1(2) . .
C26 S24 C30 100.9(2) . .
C31 O1 Cu1 106.1(3) . .
C32 O2 Cu1 118.1(3) . .
C31 O3 Cu2 113.1(3) . .
C32 O4 Cu2 112.8(3) . .
C33 O5 Cu1 111.9(3) . .
C34 O6 Cu1 112.3(3) . .
C34 O8 Cu2 120.1(3) . 1_655
C35 O9 Cu1 117.9(3) . .
C35 O10 Cu1 108.8(3) 2_665 .
C36 O11 Cu2 117.3(3) . .
C36 O12 Cu2 107.8(3) 2 .
C2 C1 S1 122.8(4) . .
C2 C1 S2 122.0(4) . .
S1 C1 S2 115.2(2) . .
C1 C2 S4 123.1(4) . .
C1 C2 S3 121.9(4) . .
S4 C2 S3 115.0(2) . .
C4 C3 S5 130.3(3) . .
C4 C3 S1 116.8(3) . .
S5 C3 S1 112.9(3) . .
C3 C4 S6 126.7(3) . .
C3 C4 S2 117.0(3) . .
S6 C4 S2 116.3(3) . .
C6 C5 S3 116.7(3) . .
C6 C5 S7 128.2(3) . .
S3 C5 S7 115.1(3) . .
C5 C6 S4 117.4(3) . .
C5 C6 S8 129.1(3) . .
S4 C6 S8 113.5(3) . .
C8 C7 S5 115.4(3) . .
C8 C7 H7A 108.4 . .
S5 C7 H7A 108.4 . .
C8 C7 H7B 108.4 . .
S5 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C7 C8 S6 116.9(4) . .
C7 C8 H8A 108.1 . .
S6 C8 H8A 108.1 . .
C7 C8 H8B 108.1 . .
S6 C8 H8B 108.1 . .
H8A C8 H8B 107.3 . .
C10 C9 S7 114.9(4) . .
C10 C9 H9A 108.6 . .
S7 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
S7 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
C9 C10 S8 115.2(3) . .
C9 C10 H10A 108.5 . .
S8 C10 H10A 108.5 . .
C9 C10 H10B 108.5 . .
S8 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C12 C11 S10 123.2(4) . .
C12 C11 S9 121.8(4) . .
S10 C11 S9 115.0(2) . .
C11 C12 S11 122.3(4) . .
C11 C12 S12 122.2(4) . .
S11 C12 S12 115.4(2) . .
C14 C13 S9 116.4(3) . .
C14 C13 S13 127.4(3) . .
S9 C13 S13 116.2(3) . .
C13 C14 S14 129.3(3) . .
C13 C14 S10 117.3(3) . .
S14 C14 S10 113.3(3) . .
C16 C15 S11 117.3(3) . .
C16 C15 S15 128.8(3) . .
S11 C15 S15 113.8(3) . .
C15 C16 S16 128.6(3) . .
C15 C16 S12 116.7(3) . .
S16 C16 S12 114.7(3) . .
C18 C17 S13 113.5(3) . .
C18 C17 H17A 108.9 . .
S13 C17 H17A 108.9 . .
C18 C17 H17B 108.9 . .
S13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C17 C18 S14 115.2(3) . .
C17 C18 H18A 108.5 . .
S14 C18 H18A 108.5 . .
C17 C18 H18B 108.5 . .
S14 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C20 C19 S15 119.0(4) . .
C20 C19 H19A 107.6 . .
S15 C19 H19A 107.6 . .
C20 C19 H19B 107.6 . .
S15 C19 H19B 107.6 . .
H19A C19 H19B 107.0 . .
C19 C20 S16 124.4(5) . .
C19 C20 H20A 106.2 . .
S16 C20 H20A 106.2 . .
C19 C20 H20B 106.2 . .
S16 C20 H20B 106.2 . .
H20A C20 H20B 106.4 . .
C22 C21 S17 122.2(4) . .
C22 C21 S18 122.8(4) . .
S17 C21 S18 115.0(2) . .
C21 C22 S19 123.0(4) . .
C21 C22 S20 121.8(3) . .
S19 C22 S20 115.1(2) . .
C24 C23 S21 127.2(3) . .
C24 C23 S17 116.6(3) . .
S21 C23 S17 116.2(3) . .
C23 C24 S22 129.8(3) . .
C23 C24 S18 116.8(3) . .
S22 C24 S18 113.4(3) . .
C26 C25 S23 128.6(3) . .
C26 C25 S19 117.5(3) . .
S23 C25 S19 113.9(3) . .
C25 C26 S24 128.7(3) . .
C25 C26 S20 116.2(3) . .
S24 C26 S20 115.1(3) . .
C28 C27 S21 115.0(4) . .
C28 C27 H27A 108.5 . .
S21 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
S21 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C27 C28 S22 114.0(3) . .
C27 C28 H28A 108.8 . .
S22 C28 H28A 108.8 . .
C27 C28 H28B 108.8 . .
S22 C28 H28B 108.8 . .
H28A C28 H28B 107.6 . .
C30 C29 S23 114.1(3) . .
C30 C29 H29A 108.7 . .
S23 C29 H29A 108.7 . .
C30 C29 H29B 108.7 . .
S23 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C29 C30 S24 116.7(3) . .
C29 C30 H30A 108.1 . .
S24 C30 H30A 108.1 . .
C29 C30 H30B 108.1 . .
S24 C30 H30B 108.1 . .
H30A C30 H30B 107.3 . .
O1 C31 O3 127.0(5) . .
O1 C31 C32 119.3(5) . .
O3 C31 C32 113.7(5) . .
O4 C32 O2 124.1(5) . .
O4 C32 C31 116.2(5) . .
O2 C32 C31 119.6(5) . .
O7 C33 O5 128.3(4) . .
O7 C33 C34 117.1(5) . .
O5 C33 C34 114.6(4) . .
O8 C34 O6 124.8(4) . .
O8 C34 C33 119.7(5) . .
O6 C34 C33 115.5(4) . .
O10 C35 O9 127.0(4) 2_665 .
O10 C35 C35 117.2(6) 2_665 2_665
O9 C35 C35 115.8(6) . 2_665
O12 C36 O11 125.0(4) 2 .
O12 C36 C36 117.5(6) 2 2
O11 C36 C36 117.4(6) . 2
O14A C38 O14 93.8(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O9 1.949(3) .
Cu1 O6 1.970(3) .
Cu1 O5 1.995(3) .
Cu1 O2 2.018(3) .
Cu1 O10 2.243(3) .
Cu1 O1 2.423(4) .
Cu2 O11 1.949(3) .
Cu2 O4 1.959(3) .
Cu2 O3 1.977(3) .
Cu2 O8 2.000(3) 1_455
Cu2 O12 2.267(3) .
Cu2 O7 2.458(3) 1_455
S1 C1 1.734(5) .
S1 C3 1.756(4) .
S2 C1 1.734(5) .
S2 C4 1.745(4) .
S3 C2 1.737(4) .
S3 C5 1.747(4) .
S4 C2 1.734(4) .
S4 C6 1.746(4) .
S5 C3 1.739(4) .
S5 C7 1.813(5) .
S6 C4 1.745(4) .
S6 C8 1.766(5) .
S7 C5 1.750(4) .
S7 C9 1.786(5) .
S8 C6 1.749(4) .
S8 C10 1.803(4) .
S9 C11 1.736(5) .
S9 C13 1.747(4) .
S10 C11 1.730(5) .
S10 C14 1.746(4) .
S11 C12 1.728(4) .
S11 C15 1.741(4) .
S12 C12 1.732(5) .
S12 C16 1.753(4) .
S13 C13 1.748(5) .
S13 C17 1.803(4) .
S14 C14 1.741(4) .
S14 C18 1.819(4) .
S15 C15 1.741(4) .
S15 C19 1.798(5) .
S16 C20 1.746(5) .
S16 C16 1.748(5) .
S17 C21 1.729(5) .
S17 C23 1.749(4) .
S18 C21 1.730(5) .
S18 C24 1.753(4) .
S19 C22 1.726(4) .
S19 C25 1.744(4) .
S20 C22 1.736(5) .
S20 C26 1.759(4) .
S21 C23 1.746(5) .
S21 C27 1.810(5) .
S22 C24 1.742(5) .
S22 C28 1.801(5) .
S23 C25 1.739(5) .
S23 C29 1.812(5) .
S24 C26 1.747(4) .
S24 C30 1.799(5) .
O1 C31 1.231(6) .
O2 C32 1.259(5) .
O3 C31 1.268(6) .
O4 C32 1.256(5) .
O5 C33 1.260(5) .
O6 C34 1.260(5) .
O7 C33 1.231(5) .
O8 C34 1.246(5) .
O8 Cu2 2.000(3) 1_655
O9 C35 1.274(5) .
O10 C35 1.239(5) 2_665
O11 C36 1.266(5) .
O12 C36 1.245(5) 2
C1 C2 1.366(5) .
C3 C4 1.345(6) .
C5 C6 1.339(6) .
C7 C8 1.462(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.496(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.371(5) .
C13 C14 1.345(6) .
C15 C16 1.339(6) .
C17 C18 1.510(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.387(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.376(5) .
C23 C24 1.342(6) .
C25 C26 1.339(6) .
C27 C28 1.472(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.471(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.546(7) .
C33 C34 1.557(6) .
C35 O10 1.239(5) 2_665
C35 C35 1.583(9) 2_665
C36 O12 1.245(5) 2
C36 C36 1.556(9) 2
O13 C37 1.424(10) .
O14 C38 1.359(12) .
O14A C38 1.20(4) .
