#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:54:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179905 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/01/7020153.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_7020153
loop_
_publ_author_name
'Huang, Sheng-Li'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 Bottom-up synthesis of coordination polymers based on carborane backbones
 and Cu2(CO2)4 paddle-wheel: ligand metathesis with metallotecons.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11657
_journal_page_last               11662
_journal_paper_doi               10.1039/c2dt30708a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C20 H62 B20 Cu3 O20'
_chemical_formula_weight         1029.52
_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                110.917(2)
_cell_angle_beta                 103.992(2)
_cell_angle_gamma                102.050(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7985(11)
_cell_length_b                   11.4767(13)
_cell_length_c                   12.2068(14)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.27
_cell_volume                     1176.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9163
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        3.13
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0430
_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)+(0.1153P)²+0.8651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                4503
_reflns_number_total             5760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30708a.txt
_cod_data_source_block           mo_10325a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020153
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 0.45193(5) 1.18565(4) 0.36389(4) 0.01891(15) Uani 1 1 d .
Cu2 Cu 0.5000 1.0000 0.5000 0.01967(17) Uani 1 2 d S
O1 O 0.4341(3) 0.8830(3) 0.3154(2) 0.0250(6) Uani 1 1 d .
O2 O 0.4108(3) 1.0189(3) 0.2232(2) 0.0250(6) Uani 1 1 d .
O3 O 0.4500(3) 0.7244(3) -0.2805(2) 0.0212(5) Uani 1 1 d .
O4 O 0.2662(3) 0.8118(3) -0.2837(3) 0.0305(6) Uani 1 1 d .
O5 O 0.3792(3) 1.1021(3) 0.4582(2) 0.0195(5) Uani 1 1 d .
O6 O 0.4836(3) 1.3532(3) 0.5054(2) 0.0232(5) Uani 1 1 d D
H6' H 0.567(3) 1.407(4) 0.527(5) 0.031(13) Uiso 1 1 d D
O7 O 0.2237(3) 1.2073(3) 0.2568(3) 0.0274(6) Uani 1 1 d D
H7' H 0.152(5) 1.164(5) 0.262(6) 0.058(19) Uiso 1 1 d D
O8 O 0.2902(4) 0.8595(4) 0.5162(3) 0.0359(7) Uani 1 1 d .
H8' H 0.286(8) 0.862(8) 0.575(7) 0.08(2) Uiso 1 1 d .
B3 B 0.2766(5) 0.8234(4) -0.0305(4) 0.0204(8) Uani 1 1 d .
H3 H 0.2688 0.9208 -0.0263 0.024 Uiso 1 1 calc R
B4 B 0.1591(4) 0.7298(5) 0.0175(4) 0.0240(8) Uani 1 1 d .
H4 H 0.0750 0.7651 0.0560 0.029 Uiso 1 1 calc R
B5 B 0.2579(5) 0.6385(4) 0.0756(4) 0.0244(8) Uani 1 1 d .
H5 H 0.2372 0.6128 0.1518 0.029 Uiso 1 1 calc R
B6 B 0.4400(5) 0.6808(4) 0.0697(4) 0.0220(8) Uani 1 1 d .
H6 H 0.5386 0.6841 0.1414 0.026 Uiso 1 1 calc R
B7 B 0.4516(4) 0.7955(4) 0.0025(4) 0.0192(7) Uani 1 1 d .
H7 H 0.5587 0.8742 0.0289 0.023 Uiso 1 1 calc R
B8 B 0.1392(5) 0.6761(5) -0.1425(4) 0.0264(9) Uani 1 1 d .
H8 H 0.0408 0.6747 -0.2131 0.032 Uiso 1 1 calc R
B9 B 0.1269(5) 0.5610(5) -0.0776(4) 0.0316(10) Uani 1 1 d .
H9 H 0.0188 0.4832 -0.1047 0.038 Uiso 1 1 calc R
B10 B 0.3007(5) 0.5312(4) -0.0446(4) 0.0270(9) Uani 1 1 d .
H10 H 0.3077 0.4334 -0.0496 0.032 Uiso 1 1 calc R
B11 B 0.4211(5) 0.6274(4) -0.0909(4) 0.0231(8) Uani 1 1 d .
H11 H 0.5073 0.5943 -0.1275 0.028 Uiso 1 1 calc R
B12 B 0.2283(5) 0.5528(4) -0.1812(4) 0.0251(9) Uani 1 1 d .
H12 H 0.1884 0.4705 -0.2773 0.030 Uiso 1 1 calc R
C1 C 0.3466(4) 0.7945(3) 0.0954(3) 0.0172(6) Uani 1 1 d .
C2 C 0.3193(4) 0.7147(4) -0.1423(3) 0.0191(7) Uani 1 1 d .
C3 C 0.4029(4) 0.9097(4) 0.2245(3) 0.0193(7) Uani 1 1 d .
C4 C 0.3469(4) 0.7553(4) -0.2445(3) 0.0216(7) Uani 1 1 d .
C5 C 0.3364(4) 1.1915(4) 0.5476(3) 0.0256(8) Uani 1 1 d .
H5A H 0.3253 1.1601 0.6117 0.031 Uiso 1 1 calc R
H5B H 0.2400 1.1980 0.5061 0.031 Uiso 1 1 calc R
C6 C 0.4579(5) 1.3272(4) 0.6091(3) 0.0265(8) Uani 1 1 d .
H6A H 0.4243 1.3959 0.6605 0.032 Uiso 1 1 calc R
H6B H 0.5502 1.3255 0.6631 0.032 Uiso 1 1 calc R
C7 C 0.1925(5) 1.1766(5) 0.1269(4) 0.0393(11) Uani 1 1 d .
H7A H 0.2763 1.1565 0.1028 0.059 Uiso 1 1 calc R
H7B H 0.1778 1.2523 0.1122 0.059 Uiso 1 1 calc R
H7C H 0.1022 1.0999 0.0768 0.059 Uiso 1 1 calc R
C8 C 0.1578(6) 0.7789(7) 0.4111(5) 0.0552(15) Uani 1 1 d .
H8A H 0.1491 0.8156 0.3495 0.083 Uiso 1 1 calc R
H8B H 0.0714 0.7764 0.4383 0.083 Uiso 1 1 calc R
H8C H 0.1619 0.6892 0.3732 0.083 Uiso 1 1 calc R
C9 C 0.0853(9) 0.0375(8) 0.7385(10) 0.088(3) Uani 1 1 d .
H9A H 0.1142 0.1028 0.8251 0.133 Uiso 1 1 calc R
H9B H 0.0062 0.0529 0.6845 0.133 Uiso 1 1 calc R
H9C H 0.1717 0.0456 0.7113 0.133 Uiso 1 1 calc R
O9 O 0.0342(4) -0.0884(5) 0.7310(5) 0.0692(14) Uani 1 1 d D
H9' H 0.117(4) -0.092(6) 0.765(5) 0.049(16) Uiso 1 1 d D
C10 C 0.1699(6) 0.4644(6) 0.4648(5) 0.0459(12) Uani 1 1 d .
H10A H 0.2308 0.4598 0.5387 0.069 Uiso 1 1 calc R
H10B H 0.0803 0.3865 0.4200 0.069 Uiso 1 1 calc R
H10C H 0.1413 0.5442 0.4908 0.069 Uiso 1 1 calc R
O10 O 0.2520(3) 0.4684(3) 0.3859(3) 0.0366(7) Uani 1 1 d D
H10' H 0.245(7) 0.384(3) 0.325(5) 0.060(18) Uiso 1 1 d 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'
B B 0.0013 0.0007 '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
O5 Cu1 O2 93.18(11) . .
O5 Cu1 O3 173.24(11) . 2_675
O2 Cu1 O3 88.60(11) . 2_675
O5 Cu1 O6 85.67(11) . .
O2 Cu1 O6 177.31(11) . .
O3 Cu1 O6 92.82(11) 2_675 .
O5 Cu1 O7 98.89(10) . .
O2 Cu1 O7 90.00(11) . .
O3 Cu1 O7 87.63(10) 2_675 .
O6 Cu1 O7 87.78(10) . .
O5 Cu2 O5 179.999(1) . 2_676
O5 Cu2 O1 92.05(10) . 2_676
O5 Cu2 O1 87.95(10) 2_676 2_676
O5 Cu2 O1 87.95(10) . .
O5 Cu2 O1 92.05(10) 2_676 .
O1 Cu2 O1 179.999(1) 2_676 .
O5 Cu2 O8 90.33(11) . .
O5 Cu2 O8 89.67(11) 2_676 .
O1 Cu2 O8 89.55(11) 2_676 .
O1 Cu2 O8 90.45(11) . .
O5 Cu2 O8 89.67(11) . 2_676
O5 Cu2 O8 90.33(11) 2_676 2_676
O1 Cu2 O8 90.45(11) 2_676 2_676
O1 Cu2 O8 89.55(11) . 2_676
O8 Cu2 O8 180.0 . 2_676
C3 O1 Cu2 130.3(2) . .
C3 O2 Cu1 127.7(2) . .
C4 O3 Cu1 121.5(2) . 2_675
C5 O5 Cu1 109.3(2) . .
C5 O5 Cu2 122.8(2) . .
Cu1 O5 Cu2 111.32(12) . .
C6 O6 Cu1 109.8(2) . .
C6 O6 H6' 112(4) . .
Cu1 O6 H6' 112(4) . .
C7 O7 Cu1 116.5(2) . .
C7 O7 H7' 107(5) . .
Cu1 O7 H7' 113(5) . .
C8 O8 Cu2 121.7(3) . .
C8 O8 H8' 115(6) . .
Cu2 O8 H8' 123(6) . .
C2 B3 C1 101.9(3) . .
C2 B3 B8 60.2(2) . .
C1 B3 B8 106.1(3) . .
C2 B3 B4 106.6(3) . .
C1 B3 B4 59.1(2) . .
B8 B3 B4 60.8(2) . .
C2 B3 B7 58.3(2) . .
C1 B3 B7 58.5(2) . .
B8 B3 B7 109.0(3) . .
B4 B3 B7 108.5(3) . .
C2 B3 H3 124.6 . .
C1 B3 H3 125.2 . .
B8 B3 H3 120.8 . .
B4 B3 H3 121.3 . .
B7 B3 H3 121.4 . .
C1 B4 B3 58.8(2) . .
C1 B4 B8 104.7(3) . .
B3 B4 B8 59.3(2) . .
C1 B4 B5 59.1(2) . .
B3 B4 B5 107.6(3) . .
B8 B4 B5 107.2(3) . .
C1 B4 B9 104.8(3) . .
B3 B4 B9 106.9(3) . .
B8 B4 B9 59.6(3) . .
B5 B4 B9 59.5(3) . .
C1 B4 H4 124.2 . .
B3 B4 H4 122.0 . .
B8 B4 H4 122.8 . .
B5 B4 H4 121.8 . .
B9 B4 H4 122.8 . .
C1 B5 B10 105.4(3) . .
C1 B5 B9 104.9(3) . .
B10 B5 B9 61.1(3) . .
C1 B5 B6 59.2(2) . .
B10 B5 B6 60.4(3) . .
B9 B5 B6 109.4(3) . .
C1 B5 B4 58.4(2) . .
B10 B5 B4 109.3(3) . .
B9 B5 B4 60.3(3) . .
B6 B5 B4 108.9(3) . .
C1 B5 H5 124.9 . .
B10 B5 H5 121.5 . .
B9 B5 H5 121.7 . .
B6 B5 H5 120.7 . .
B4 B5 H5 121.1 . .
C1 B6 B10 104.1(3) . .
C1 B6 B5 58.8(2) . .
B10 B6 B5 59.2(2) . .
C1 B6 B7 58.2(2) . .
B10 B6 B7 107.2(3) . .
B5 B6 B7 107.1(3) . .
C1 B6 B11 104.1(3) . .
B10 B6 B11 59.9(2) . .
B5 B6 B11 107.1(3) . .
B7 B6 B11 59.6(2) . .
C1 B6 H6 125.0 . .
B10 B6 H6 122.8 . .
B5 B6 H6 122.1 . .
B7 B6 H6 122.0 . .
B11 B6 H6 122.7 . .
C2 B7 C1 101.5(3) . .
C2 B7 B11 59.4(2) . .
C1 B7 B11 105.4(3) . .
C2 B7 B6 105.5(3) . .
C1 B7 B6 59.4(2) . .
B11 B7 B6 60.2(2) . .
C2 B7 B3 58.1(2) . .
C1 B7 B3 58.2(2) . .
B11 B7 B3 107.8(3) . .
B6 B7 B3 107.9(3) . .
C2 B7 H7 125.1 . .
C1 B7 H7 125.1 . .
B11 B7 H7 121.7 . .
B6 B7 H7 121.6 . .
B3 B7 H7 121.9 . .
C2 B8 B3 58.4(2) . .
C2 B8 B9 104.4(3) . .
B3 B8 B9 107.9(3) . .
C2 B8 B4 104.5(3) . .
B3 B8 B4 59.9(2) . .
B9 B8 B4 60.4(3) . .
C2 B8 B12 58.3(2) . .
B3 B8 B12 107.3(3) . .
B9 B8 B12 59.9(3) . .
B4 B8 B12 107.9(3) . .
C2 B8 H8 125.1 . .
B3 B8 H8 121.8 . .
B9 B8 H8 122.2 . .
B4 B8 H8 122.2 . .
B12 B8 H8 121.9 . .
B5 B9 B8 108.1(3) . .
B5 B9 B12 107.2(3) . .
B8 B9 B12 60.9(3) . .
B5 B9 B4 60.3(2) . .
B8 B9 B4 60.0(3) . .
B12 B9 B4 108.5(3) . .
B5 B9 B10 59.2(3) . .
B8 B9 B10 108.5(3) . .
B12 B9 B10 59.7(3) . .
B4 B9 B10 107.8(3) . .
B5 B9 H9 122.2 . .
B8 B9 H9 121.1 . .
B12 B9 H9 121.6 . .
B4 B9 H9 121.5 . .
B10 B9 H9 122.1 . .
B5 B10 B12 107.9(3) . .
B5 B10 B6 60.5(2) . .
B12 B10 B6 108.5(3) . .
B5 B10 B11 108.3(3) . .
B12 B10 B11 60.2(2) . .
B6 B10 B11 60.2(2) . .
B5 B10 B9 59.8(3) . .
B12 B10 B9 59.9(3) . .
B6 B10 B9 108.4(3) . .
B11 B10 B9 108.1(3) . .
B5 B10 H10 121.7 . .
B12 B10 H10 121.7 . .
B6 B10 H10 121.2 . .
B11 B10 H10 121.5 . .
B9 B10 H10 121.7 . .
C2 B11 B7 58.2(2) . .
C2 B11 B10 104.4(3) . .
B7 B11 B10 107.6(3) . .
C2 B11 B12 58.7(2) . .
B7 B11 B12 107.6(3) . .
B10 B11 B12 59.8(2) . .
C2 B11 B6 104.7(3) . .
B7 B11 B6 60.2(2) . .
B10 B11 B6 59.9(2) . .
B12 B11 B6 108.0(3) . .
C2 B11 H11 124.9 . .
B7 B11 H11 121.8 . .
B10 B11 H11 122.6 . .
B12 B11 H11 121.6 . .
B6 B11 H11 122.2 . .
C2 B12 B10 104.7(3) . .
C2 B12 B9 104.4(3) . .
B10 B12 B9 60.4(3) . .
C2 B12 B11 58.9(2) . .
B10 B12 B11 60.0(2) . .
B9 B12 B11 108.4(3) . .
C2 B12 B8 58.8(2) . .
B10 B12 B8 107.7(3) . .
B9 B12 B8 59.2(3) . .
B11 B12 B8 108.3(3) . .
C2 B12 H12 124.8 . .
B10 B12 H12 122.3 . .
B9 B12 H12 122.5 . .
B11 B12 H12 121.1 . .
B8 B12 H12 121.7 . .
C3 C1 B3 117.7(3) . .
C3 C1 B7 117.5(3) . .
B3 C1 B7 63.3(2) . .
C3 C1 B4 117.6(3) . .
B3 C1 B4 62.1(2) . .
B7 C1 B4 114.8(3) . .
C3 C1 B5 119.6(3) . .
B3 C1 B5 112.9(3) . .
B7 C1 B5 113.2(3) . .
B4 C1 B5 62.5(2) . .
C3 C1 B6 118.1(3) . .
B3 C1 B6 114.5(3) . .
B7 C1 B6 62.5(2) . .
B4 C1 B6 114.6(3) . .
B5 C1 B6 62.0(2) . .
C4 C2 B3 116.1(3) . .
C4 C2 B7 117.4(3) . .
B3 C2 B7 63.6(2) . .
C4 C2 B12 119.7(3) . .
B3 C2 B12 113.5(3) . .
B7 C2 B12 113.9(3) . .
C4 C2 B11 119.7(3) . .
B3 C2 B11 114.7(3) . .
B7 C2 B11 62.4(2) . .
B12 C2 B11 62.3(2) . .
C4 C2 B8 117.2(3) . .
B3 C2 B8 61.4(2) . .
B7 C2 B8 114.3(3) . .
B12 C2 B8 62.9(3) . .
B11 C2 B8 114.4(3) . .
O1 C3 O2 129.0(3) . .
O1 C3 C1 116.7(3) . .
O2 C3 C1 114.4(3) . .
O4 C4 O3 127.0(3) . .
O4 C4 C2 117.8(3) . .
O3 C4 C2 115.2(3) . .
O5 C5 C6 108.1(3) . .
O5 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
O5 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
O6 C6 C5 105.5(3) . .
O6 C6 H6A 110.7 . .
C5 C6 H6A 110.7 . .
O6 C6 H6B 110.7 . .
C5 C6 H6B 110.7 . .
H6A C6 H6B 108.8 . .
O7 C7 H7A 109.5 . .
O7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O8 C8 H8A 109.5 . .
O8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O8 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O9 C9 H9A 109.5 . .
O9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O9 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C9 O9 H9' 97(4) . .
O10 C10 H10A 109.5 . .
O10 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O10 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C10 O10 H10' 116(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.911(2) .
Cu1 O2 1.942(3) .
Cu1 O3 1.958(2) 2_675
Cu1 O6 1.974(3) .
Cu1 O7 2.413(3) .
Cu2 O5 1.936(2) .
Cu2 O5 1.936(2) 2_676
Cu2 O1 2.018(2) 2_676
Cu2 O1 2.018(2) .
Cu2 O8 2.430(3) .
Cu2 O8 2.430(3) 2_676
O1 C3 1.239(4) .
O2 C3 1.245(4) .
O3 C4 1.262(4) .
O3 Cu1 1.958(2) 2_675
O4 C4 1.237(5) .
O5 C5 1.421(4) .
O6 C6 1.465(4) .
O6 H6' 0.829(19) .
O7 C7 1.433(5) .
O7 H7' 0.80(2) .
O8 C8 1.425(6) .
O8 H8' 0.72(7) .
B3 C2 1.695(5) .
B3 C1 1.701(5) .
B3 B8 1.747(6) .
B3 B4 1.756(6) .
B3 B7 1.787(6) .
B3 H3 1.1200 .
B4 C1 1.707(5) .
B4 B8 1.772(6) .
B4 B5 1.777(6) .
B4 B9 1.778(7) .
B4 H4 1.1200 .
B5 C1 1.720(5) .
B5 B10 1.752(6) .
B5 B9 1.763(6) .
B5 B6 1.776(6) .
B5 H5 1.1200 .
B6 C1 1.727(5) .
B6 B10 1.774(6) .
B6 B7 1.780(6) .
B6 B11 1.780(6) .
B6 H6 1.1200 .
B7 C2 1.699(5) .
B7 C1 1.706(5) .
B7 B11 1.770(6) .
B7 H7 1.1200 .
B8 C2 1.726(5) .
B8 B9 1.765(7) .
B8 B12 1.796(7) .
B8 H8 1.1200 .
B9 B12 1.777(6) .
B9 B10 1.786(7) .
B9 H9 1.1200 .
B10 B12 1.772(6) .
B10 B11 1.775(6) .
B10 H10 1.1200 .
B11 C2 1.719(5) .
B11 B12 1.778(6) .
B11 H11 1.1200 .
B12 C2 1.716(6) .
B12 H12 1.1200 .
C1 C3 1.525(5) .
C2 C4 1.540(5) .
C5 C6 1.538(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 O9 1.388(8) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O9 H9' 0.83(2) .
C10 O10 1.403(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O10 H10' 0.96(2) .
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
O10 H10' O7 0.96(2) 1.84(3) 2.758(4) 158(6) 1_545
O9 H9' O4 0.83(2) 2.09(4) 2.766(4) 138(5) 1_546
O8 H8' O4 0.72(7) 2.04(7) 2.738(4) 163(8) 1_556
O7 H7' O9 0.80(2) 1.88(2) 2.675(5) 169(7) 2_566
O6 H6' O10 0.829(19) 1.81(2) 2.617(4) 165(5) 2_676
