#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209517.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_7209517
loop_
_publ_author_name
'Zhang, Bin'
'Zhang, Yan'
'Wang, Zheming'
'Gao, Song'
'Guo, Yanjun'
'Liu, Fen'
'Zhu, Daoben'
_publ_section_title
;
 BETS3[Cu2(C2O4)3](CH3OH)2: an organic--inorganic hybrid antiferromagnetic
 metal (BETS = bisethylene(tetraselenfulvalene))
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3529
_journal_paper_doi               10.1039/c2ce26552d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H32 Cu2 O14 S12 Se12 '
_chemical_formula_sum            'C38 H32 Cu2 O14 S12 Se12'
_chemical_formula_weight         2171.96
_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                104.794(2)
_cell_angle_beta                 102.209(2)
_cell_angle_gamma                92.243(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7716(3)
_cell_length_b                   16.9903(6)
_cell_length_c                   20.5716(7)
_cell_measurement_reflns_used    68468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.395
_cell_volume                     2883.05(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32181
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.808
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0604
_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)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                3895
_reflns_number_total             9802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26552d.txt
_cod_data_source_block           12Nov18
_cod_original_cell_volume        2883.05(17)
_cod_database_code               7209517
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 0.5820(2) 0.34909(11) 0.00677(9) 0.0709(6) Uani 1 1 d .
Cu2 Cu 0.0706(2) 0.16152(11) 0.01270(9) 0.0750(6) Uani 1 1 d .
Se1 Se 0.29141(16) -0.12795(7) 0.43722(6) 0.0425(4) Uani 1 1 d .
Se2 Se 0.11170(15) 0.01786(7) 0.39773(6) 0.0415(4) Uani 1 1 d .
Se3 Se 0.38415(16) -0.01804(7) 0.60592(6) 0.0423(4) Uani 1 1 d .
Se4 Se 0.20605(16) 0.12748(7) 0.56514(6) 0.0425(4) Uani 1 1 d .
Se5 Se 1.05700(16) 0.35276(7) 0.39422(6) 0.0449(4) Uani 1 1 d .
Se6 Se 0.89557(15) 0.20737(7) 0.43385(6) 0.0419(4) Uani 1 1 d .
Se7 Se 1.15082(15) 0.46179(7) 0.56034(6) 0.0436(4) Uani 1 1 d .
Se8 Se 0.98747(15) 0.31932(7) 0.60320(6) 0.0414(4) Uani 1 1 d .
Se9 Se 0.55367(16) 0.34945(7) 0.39885(6) 0.0457(4) Uani 1 1 d .
Se10 Se 0.39278(15) 0.20535(7) 0.43999(6) 0.0413(4) Uani 1 1 d .
Se11 Se 0.64523(15) 0.46107(7) 0.56525(6) 0.0440(4) Uani 1 1 d .
Se12 Se 0.48656(15) 0.31833(7) 0.60891(6) 0.0413(4) Uani 1 1 d .
S1 S 0.2139(4) -0.23470(19) 0.29086(16) 0.0513(10) Uani 1 1 d .
S2 S 0.0302(4) -0.0715(2) 0.24369(16) 0.0510(10) Uani 1 1 d .
S3 S 0.4617(4) 0.0708(2) 0.75956(15) 0.0508(10) Uani 1 1 d .
S4 S 0.2826(4) 0.23480(19) 0.71224(16) 0.0508(10) Uani 1 1 d .
S5 S 1.0019(4) 0.2574(2) 0.24203(16) 0.0525(10) Uani 1 1 d .
S6 S 0.8291(4) 0.09748(18) 0.28836(15) 0.0448(9) Uani 1 1 d .
S7 S 1.2693(4) 0.56345(19) 0.70715(16) 0.0526(10) Uani 1 1 d .
S8 S 1.0905(4) 0.40759(19) 0.75642(15) 0.0469(9) Uani 1 1 d .
S9 S 0.4851(4) 0.2554(2) 0.24610(16) 0.0499(10) Uani 1 1 d .
S10 S 0.3081(4) 0.09712(19) 0.29384(16) 0.0474(9) Uani 1 1 d .
S11 S 0.7577(4) 0.5651(2) 0.71222(17) 0.0557(11) Uani 1 1 d .
S12 S 0.5925(4) 0.40604(19) 0.76259(15) 0.0469(9) Uani 1 1 d .
O1 O 0.5057(13) 0.2697(7) 0.0776(6) 0.104(4) Uani 1 1 d .
O2 O 0.3528(13) 0.3035(6) -0.0431(6) 0.096(4) Uani 1 1 d .
O3 O 0.2947(13) 0.1906(7) 0.0651(7) 0.118(4) Uani 1 1 d .
O4 O 0.1443(12) 0.2269(6) -0.0444(5) 0.072(3) Uani 1 1 d .
O5 O 0.8082(12) 0.3625(7) 0.0640(5) 0.084(3) Uani 1 1 d .
O6 O 0.6595(12) 0.2497(6) -0.0473(4) 0.076(3) Uani 1 1 d .
O7 O 1.0015(13) 0.2838(7) 0.0806(5) 0.088(4) Uani 1 1 d .
O8 O 0.8501(12) 0.1708(6) -0.0333(5) 0.086(3) Uani 1 1 d .
O9 O 0.5106(11) 0.4464(5) 0.0614(4) 0.064(3) Uani 1 1 d .
O10 O 0.5723(11) 0.4310(5) -0.0624(5) 0.061(3) Uani 1 1 d .
O11 O 0.0106(11) 0.0889(5) 0.0659(4) 0.068(3) Uani 1 1 d .
O12 O 0.0580(12) 0.0391(6) -0.0644(5) 0.081(3) Uani 1 1 d .
C1 C 0.2302(13) -0.0221(7) 0.4694(6) 0.038(3) Uani 1 1 d .
C2 C 0.2657(12) 0.0222(6) 0.5362(5) 0.031(3) Uani 1 1 d .
C3 C 0.1906(13) -0.1401(7) 0.3436(5) 0.039(3) Uani 1 1 d .
C4 C 0.1185(14) -0.0752(7) 0.3263(5) 0.041(3) Uani 1 1 d .
C5 C 0.3727(13) 0.0763(7) 0.6763(5) 0.035(3) Uani 1 1 d .
C6 C 0.3027(12) 0.1396(7) 0.6596(5) 0.029(3) Uani 1 1 d .
C7 C 0.0951(17) -0.2311(7) 0.2050(6) 0.063(4) Uani 1 1 d .
H7A H 0.1289 -0.2709 0.1693 0.076 Uiso 1 1 calc R
H7B H -0.0138 -0.2475 0.2023 0.076 Uiso 1 1 calc R
C8 C 0.1043(17) -0.1538(8) 0.1909(6) 0.071(4) Uani 1 1 d .
H8A H 0.0488 -0.1607 0.1434 0.085 Uiso 1 1 calc R
H8B H 0.2135 -0.1378 0.1940 0.085 Uiso 1 1 calc R
C9 C 0.4006(16) 0.1597(8) 0.8134(6) 0.062(4) Uani 1 1 d .
H9A H 0.2925 0.1476 0.8147 0.075 Uiso 1 1 calc R
H9B H 0.4634 0.1694 0.8601 0.075 Uiso 1 1 calc R
C10 C 0.4122(16) 0.2339(7) 0.7926(6) 0.055(4) Uani 1 1 d .
H10A H 0.5192 0.2446 0.7890 0.066 Uiso 1 1 calc R
H10B H 0.3919 0.2786 0.8288 0.066 Uiso 1 1 calc R
C11 C 1.0058(13) 0.3128(7) 0.4656(6) 0.039(3) Uani 1 1 d .
C12 C 1.0449(13) 0.3570(6) 0.5309(5) 0.031(3) Uani 1 1 d .
C13 C 0.9784(13) 0.2551(7) 0.3240(5) 0.036(3) Uani 1 1 d .
C14 C 0.9098(14) 0.1922(7) 0.3415(5) 0.037(3) Uani 1 1 d .
C15 C 1.1686(14) 0.4715(7) 0.6555(5) 0.036(3) Uani 1 1 d .
C16 C 1.0970(14) 0.4111(7) 0.6743(6) 0.039(3) Uani 1 1 d .
C17 C 0.8532(15) 0.1803(7) 0.1900(6) 0.056(4) Uani 1 1 d .
H17A H 0.7525 0.1997 0.1946 0.067 Uiso 1 1 calc R
H17B H 0.8583 0.1726 0.1421 0.067 Uiso 1 1 calc R
C18 C 0.8589(15) 0.1013(6) 0.2048(5) 0.047(4) Uani 1 1 d .
H18A H 0.9602 0.0823 0.2007 0.057 Uiso 1 1 calc R
H18B H 0.7800 0.0629 0.1696 0.057 Uiso 1 1 calc R
C19 C 1.2328(19) 0.5683(7) 0.7895(6) 0.075(5) Uani 1 1 d .
H19A H 1.3153 0.6052 0.8240 0.089 Uiso 1 1 calc R
H19B H 1.1351 0.5925 0.7919 0.089 Uiso 1 1 calc R
C20 C 1.2228(19) 0.4932(9) 0.8081(6) 0.089(6) Uani 1 1 d .
H20A H 1.1999 0.5064 0.8536 0.106 Uiso 1 1 calc R
H20B H 1.3269 0.4749 0.8134 0.106 Uiso 1 1 calc R
C21 C 0.5028(13) 0.3108(7) 0.4704(6) 0.036(3) Uani 1 1 d .
C22 C 0.5405(13) 0.3558(6) 0.5361(5) 0.032(3) Uani 1 1 d .
C23 C 0.4664(13) 0.2538(7) 0.3281(6) 0.041(3) Uani 1 1 d .
C24 C 0.3985(13) 0.1910(7) 0.3459(5) 0.035(3) Uani 1 1 d .
C25 C 0.6633(13) 0.4713(7) 0.6606(5) 0.037(3) Uani 1 1 d .
C26 C 0.5940(13) 0.4097(6) 0.6792(5) 0.035(3) Uani 1 1 d .
C27 C 0.435(2) 0.1492(10) 0.2019(7) 0.105(6) Uani 1 1 d .
H27A H 0.4225 0.1448 0.1530 0.126 Uiso 1 1 calc R
H27B H 0.5260 0.1214 0.2153 0.126 Uiso 1 1 calc R
C28 C 0.3058(17) 0.1034(7) 0.2078(6) 0.061(4) Uani 1 1 d .
H28A H 0.3001 0.0484 0.1782 0.074 Uiso 1 1 calc R
H28B H 0.2116 0.1271 0.1911 0.074 Uiso 1 1 calc R
C29 C 0.7160(17) 0.5690(7) 0.7947(6) 0.059(4) Uani 1 1 d .
H29A H 0.7880 0.6109 0.8299 0.071 Uiso 1 1 calc R
H29B H 0.6107 0.5846 0.7942 0.071 Uiso 1 1 calc R
C30 C 0.7287(15) 0.4898(8) 0.8135(6) 0.059(4) Uani 1 1 d .
H30A H 0.7192 0.4995 0.8610 0.070 Uiso 1 1 calc R
H30B H 0.8332 0.4739 0.8120 0.070 Uiso 1 1 calc R
C31 C 0.376(2) 0.2406(11) 0.0453(11) 0.094(7) Uani 1 1 d .
C32 C 0.281(2) 0.2537(11) -0.0188(9) 0.076(5) Uani 1 1 d .
C33 C 0.876(2) 0.2939(11) 0.0480(8) 0.071(5) Uani 1 1 d .
C34 C 0.7916(17) 0.2372(9) -0.0165(7) 0.059(4) Uani 1 1 d .
C35 C 0.4796(16) 0.5075(8) 0.0360(6) 0.047(4) Uani 1 1 d .
C36 C -0.0115(19) 0.0104(9) 0.0371(6) 0.068(5) Uani 1 1 d .
O13 O 0.426(2) -0.0431(6) 0.0715(9) 0.264(12) Uani 1 1 d .
C37 C 0.4291(19) -0.1602(10) -0.0123(7) 0.090(6) Uani 1 1 d .
O15 O -0.118(3) -0.4033(12) 0.0845(13) 0.260(14) Uani 1 1 d .
O14 O -0.045(5) -0.434(3) 0.0459(19) 0.48(3) Uani 1 1 d .
C38 C -0.0787(16) -0.3471(8) -0.0061(7) 0.060(4) Uiso 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'
Se Se -0.0929 2.2259 '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 178.6(4) . .
O9 Cu1 O5 97.8(4) . .
O6 Cu1 O5 80.9(4) . .
O9 Cu1 O2 91.0(4) . .
O6 Cu1 O2 90.2(4) . .
O5 Cu1 O2 163.1(4) . .
O9 Cu1 O10 79.0(3) . .
O6 Cu1 O10 101.7(4) . .
O5 Cu1 O10 107.2(4) . .
O2 Cu1 O10 88.5(4) . .
O9 Cu1 O1 90.5(4) . .
O6 Cu1 O1 89.1(4) . .
O5 Cu1 O1 89.2(4) . .
O2 Cu1 O1 76.3(4) . .
O10 Cu1 O1 161.4(4) . .
O11 Cu2 O4 174.5(4) . .
O11 Cu2 O8 94.4(4) . 1_455
O4 Cu2 O8 88.8(4) . 1_455
O11 Cu2 O3 97.2(5) . .
O4 Cu2 O3 80.8(5) . .
O8 Cu2 O3 161.9(4) 1_455 .
O11 Cu2 O12 80.0(3) . .
O4 Cu2 O12 95.7(4) . .
O8 Cu2 O12 88.5(4) 1_455 .
O3 Cu2 O12 107.2(4) . .
O11 Cu2 O7 96.8(4) . 1_455
O4 Cu2 O7 88.3(4) . 1_455
O8 Cu2 O7 74.9(4) 1_455 1_455
O3 Cu2 O7 89.9(4) . 1_455
O12 Cu2 O7 162.8(4) . 1_455
C1 Se1 C3 94.6(5) . .
C4 Se2 C1 95.1(5) . .
C2 Se3 C5 93.0(5) . .
C2 Se4 C6 93.5(5) . .
C13 Se5 C11 94.5(5) . .
C14 Se6 C11 94.8(5) . .
C12 Se7 C15 94.7(5) . .
C16 Se8 C12 93.9(5) . .
C21 Se9 C23 95.0(5) . .
C21 Se10 C24 94.5(5) . .
C22 Se11 C25 94.7(4) . .
C26 Se12 C22 94.3(5) . .
C3 S1 C7 101.9(6) . .
C4 S2 C8 102.8(6) . .
C5 S3 C9 102.1(6) . .
C6 S4 C10 101.3(5) . .
C13 S5 C17 99.8(6) . .
C14 S6 C18 103.4(5) . .
C15 S7 C19 103.6(6) . .
C16 S8 C20 102.1(6) . .
C23 S9 C27 99.8(6) . .
C24 S10 C28 104.0(5) . .
C25 S11 C29 103.0(6) . .
C26 S12 C30 102.4(6) . .
C31 O1 Cu1 102.0(12) . .
C32 O2 Cu1 118.4(12) . .
C31 O3 Cu2 116.0(12) . .
C32 O4 Cu2 109.5(10) . .
C33 O5 Cu1 110.9(10) . .
C34 O6 Cu1 111.5(9) . .
C33 O7 Cu2 104.4(11) . 1_655
C34 O8 Cu2 119.4(9) . 1_655
C35 O9 Cu1 120.1(8) . .
C35 O10 Cu1 107.5(8) 2_665 .
C36 O11 Cu2 118.6(9) . .
C36 O12 Cu2 104.7(9) 2 .
C2 C1 Se1 124.4(8) . .
C2 C1 Se2 122.2(8) . .
Se1 C1 Se2 113.4(6) . .
C1 C2 Se4 122.8(8) . .
C1 C2 Se3 121.5(8) . .
Se4 C2 Se3 115.7(5) . .
C4 C3 S1 129.7(9) . .
C4 C3 Se1 118.6(9) . .
S1 C3 Se1 111.7(6) . .
C3 C4 S2 125.9(9) . .
C3 C4 Se2 118.1(8) . .
S2 C4 Se2 116.0(7) . .
C6 C5 S3 126.6(8) . .
C6 C5 Se3 119.7(8) . .
S3 C5 Se3 113.7(6) . .
C5 C6 S4 129.8(8) . .
C5 C6 Se4 118.0(8) . .
S4 C6 Se4 112.3(6) . .
C8 C7 S1 115.1(9) . .
C8 C7 H7A 108.5 . .
S1 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
S1 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C7 C8 S2 117.9(10) . .
C7 C8 H8A 107.8 . .
S2 C8 H8A 107.8 . .
C7 C8 H8B 107.8 . .
S2 C8 H8B 107.8 . .
H8A C8 H8B 107.2 . .
C10 C9 S3 115.9(9) . .
C10 C9 H9A 108.3 . .
S3 C9 H9A 108.3 . .
C10 C9 H9B 108.3 . .
S3 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
C9 C10 S4 116.0(9) . .
C9 C10 H10A 108.3 . .
S4 C10 H10A 108.3 . .
C9 C10 H10B 108.3 . .
S4 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
C12 C11 Se6 125.1(9) . .
C12 C11 Se5 121.3(9) . .
Se6 C11 Se5 113.5(6) . .
C11 C12 Se7 124.0(9) . .
C11 C12 Se8 121.9(9) . .
Se7 C12 Se8 114.0(5) . .
C14 C13 S5 127.5(9) . .
C14 C13 Se5 118.4(8) . .
S5 C13 Se5 114.2(6) . .
C13 C14 S6 128.0(9) . .
C13 C14 Se6 118.5(8) . .
S6 C14 Se6 113.5(6) . .
C16 C15 S7 128.9(9) . .
C16 C15 Se7 118.8(9) . .
S7 C15 Se7 112.2(6) . .
C15 C16 S8 127.5(9) . .
C15 C16 Se8 118.1(8) . .
S8 C16 Se8 114.4(6) . .
C18 C17 S5 116.2(9) . .
C18 C17 H17A 108.2 . .
S5 C17 H17A 108.2 . .
C18 C17 H17B 108.2 . .
S5 C17 H17B 108.2 . .
H17A C17 H17B 107.4 . .
C17 C18 S6 116.7(8) . .
C17 C18 H18A 108.1 . .
S6 C18 H18A 108.1 . .
C17 C18 H18B 108.1 . .
S6 C18 H18B 108.1 . .
H18A C18 H18B 107.3 . .
C20 C19 S7 117.3(10) . .
C20 C19 H19A 108.0 . .
S7 C19 H19A 108.0 . .
C20 C19 H19B 108.0 . .
S7 C19 H19B 108.0 . .
H19A C19 H19B 107.2 . .
C19 C20 S8 122.4(11) . .
C19 C20 H20A 106.7 . .
S8 C20 H20A 106.7 . .
C19 C20 H20B 106.7 . .
S8 C20 H20B 106.7 . .
H20A C20 H20B 106.6 . .
C22 C21 Se9 121.8(9) . .
C22 C21 Se10 124.3(9) . .
Se9 C21 Se10 113.9(6) . .
C21 C22 Se11 123.9(8) . .
C21 C22 Se12 122.3(9) . .
Se11 C22 Se12 113.8(5) . .
C24 C23 S9 126.9(9) . .
C24 C23 Se9 118.2(8) . .
S9 C23 Se9 115.0(6) . .
C23 C24 S10 129.3(9) . .
C23 C24 Se10 118.4(9) . .
S10 C24 Se10 112.4(6) . .
C26 C25 S11 129.2(9) . .
C26 C25 Se11 118.3(8) . .
S11 C25 Se11 112.3(6) . .
C25 C26 S12 126.5(9) . .
C25 C26 Se12 118.5(8) . .
S12 C26 Se12 115.0(6) . .
C28 C27 S9 123.2(12) . .
C28 C27 H27A 106.5 . .
S9 C27 H27A 106.5 . .
C28 C27 H27B 106.5 . .
S9 C27 H27B 106.5 . .
H27A C27 H27B 106.5 . .
C27 C28 S10 114.9(10) . .
C27 C28 H28A 108.5 . .
S10 C28 H28A 108.5 . .
C27 C28 H28B 108.5 . .
S10 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C30 C29 S11 113.6(9) . .
C30 C29 H29A 108.8 . .
S11 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
S11 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 S12 117.6(8) . .
C29 C30 H30A 107.9 . .
S12 C30 H30A 107.9 . .
C29 C30 H30B 107.9 . .
S12 C30 H30B 107.9 . .
H30A C30 H30B 107.2 . .
O1 C31 O3 122(2) . .
O1 C31 C32 130.1(17) . .
O3 C31 C32 108.0(16) . .
O4 C32 O2 121.6(16) . .
O4 C32 C31 125.1(16) . .
O2 C32 C31 113.0(17) . .
O7 C33 O5 122.7(16) . .
O7 C33 C34 124.2(17) . .
O5 C33 C34 112.8(15) . .
O6 C34 O8 122.8(13) . .
O6 C34 C33 121.4(15) . .
O8 C34 C33 115.1(15) . .
O10 C35 O9 126.9(12) 2_665 .
O10 C35 C35 122.6(13) 2_665 2_665
O9 C35 C35 110.5(15) . 2_665
O12 C36 O11 123.3(12) 2 .
O12 C36 C36 124.9(16) 2 2
O11 C36 C36 111.5(16) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O9 1.953(8) .
Cu1 O6 2.001(9) .
Cu1 O5 2.053(10) .
Cu1 O2 2.072(11) .
Cu1 O10 2.222(8) .
Cu1 O1 2.395(12) .
Cu2 O11 1.971(8) .
Cu2 O4 1.990(9) .
Cu2 O8 1.997(11) 1_455
Cu2 O3 2.007(11) .
Cu2 O12 2.253(10) .
Cu2 O7 2.369(11) 1_455
Se1 C1 1.892(11) .
Se1 C3 1.896(10) .
Se2 C4 1.877(11) .
Se2 C1 1.906(10) .
Se3 C2 1.879(10) .
Se3 C5 1.889(11) .
Se4 C2 1.868(10) .
Se4 C6 1.904(10) .
Se5 C13 1.892(11) .
Se5 C11 1.893(11) .
Se6 C14 1.883(11) .
Se6 C11 1.890(11) .
Se7 C12 1.867(10) .
Se7 C15 1.893(10) .
Se8 C16 1.901(12) .
Se8 C12 1.911(10) .
Se9 C21 1.883(11) .
Se9 C23 1.889(11) .
Se10 C21 1.889(11) .
Se10 C24 1.900(10) .
Se11 C22 1.869(11) .
Se11 C25 1.897(11) .
Se12 C26 1.884(11) .
Se12 C22 1.906(10) .
S1 C3 1.741(12) .
S1 C7 1.868(11) .
S2 C4 1.729(11) .
S2 C8 1.775(13) .
S3 C5 1.754(11) .
S3 C9 1.805(12) .
S4 C6 1.740(11) .
S4 C10 1.801(11) .
S5 C13 1.752(10) .
S5 C17 1.767(12) .
S6 C14 1.724(11) .
S6 C18 1.808(10) .
S7 C15 1.731(12) .
S7 C19 1.772(12) .
S8 C16 1.719(11) .
S8 C20 1.775(13) .
S9 C23 1.736(11) .
S9 C27 1.791(15) .
S10 C24 1.729(11) .
S10 C28 1.795(11) .
S11 C25 1.735(11) .
S11 C29 1.795(12) .
S12 C26 1.736(11) .
S12 C30 1.768(12) .
O1 C31 1.202(18) .
O2 C32 1.292(16) .
O3 C31 1.284(16) .
O4 C32 1.222(18) .
O5 C33 1.328(16) .
O6 C34 1.251(15) .
O7 C33 1.205(16) .
O7 Cu2 2.369(11) 1_655
O8 C34 1.255(14) .
O8 Cu2 1.997(11) 1_655
O9 C35 1.291(12) .
O10 C35 1.202(14) 2_665
O11 C36 1.302(14) .
O12 C36 1.225(14) 2
C1 C2 1.350(13) .
C3 C4 1.380(14) .
C5 C6 1.342(13) .
C7 C8 1.419(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.438(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.324(14) .
C13 C14 1.366(14) .
C15 C16 1.361(14) .
C17 C18 1.452(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.427(15) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.337(14) .
C23 C24 1.367(14) .
C25 C26 1.366(13) .
C27 C28 1.394(17) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.493(14) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.48(2) .
C33 C34 1.453(19) .
C35 O10 1.202(14) 2_665
C35 C35 1.56(2) 2_665
C36 O12 1.225(14) 2
C36 C36 1.54(2) 2
O15 O14 1.16(4) .
