#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219465.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_7219465
loop_
_publ_author_name
'Duan, Jingui'
'Li, QianQian'
'Lu, Zhiyong'
_publ_section_title
;
 A new mesoporous coordination polymer: synthesis, structure, and gas
 adsorption studies
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2087
_journal_paper_doi               10.1039/C5CE00015G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         C26H15CuO5
_chemical_formula_sum            'C26 H15 Cu O5'
_chemical_formula_weight         470.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-23 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   33.175(4)
_cell_length_b                   33.175(4)
_cell_length_c                   33.175(4)
_cell_measurement_temperature    223(2)
_cell_volume                     36512(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            121181
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     556
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2800P)²+1.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3358
_refine_ls_wR_factor_ref         0.3554
_reflns_number_gt                5191
_reflns_number_total             5707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00015g2.cif
_cod_data_source_block           im-3s
_cod_depositor_comments          'Adding full bibliography for 7219465.cif.'
_cod_original_cell_volume        36512(7)
_cod_original_sg_symbol_Hall     -I223
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               7219465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
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
_atom_site_disorder_group
C12 C 0.21666(12) 0.18715(13) 0.24634(13) 0.0736(11) Uani 1 1 d U .
C13 C 0.18732(12) 0.21697(12) 0.24666(12) 0.0711(11) Uani 1 1 d U .
H13B H 0.1688 0.2169 0.2687 0.107 Uiso 1 1 d R .
C1A C 0.2506(3) 0.0433(3) 0.4389(2) 0.0647(15) Uani 0.499(4) 1 d PU 1
C2A C 0.2505(2) 0.0695(2) 0.4000(2) 0.0636(16) Uani 0.499(4) 1 d PU 1
C3A C 0.2878(2) 0.0814(3) 0.3827(3) 0.0743(18) Uani 0.499(4) 1 d PU 1
H3AA H 0.3127 0.0723 0.3942 0.089 Uiso 0.499(4) 1 d PR 1
C4A C 0.2883(2) 0.1066(3) 0.3502(3) 0.0718(19) Uani 0.499(4) 1 d PU 1
H4A H 0.3130 0.1157 0.3398 0.086 Uiso 0.499(4) 1 d PR 1
C5A C 0.2520(2) 0.1195(2) 0.3318(2) 0.0661(17) Uani 0.499(4) 1 d PU 1
C6A C 0.2505(2) 0.1450(2) 0.2984(2) 0.0669(18) Uani 0.499(4) 1 d PU 1
H6A H 0.2752 0.1529 0.2868 0.080 Uiso 0.499(4) 1 d PR 1
C7A C 0.2161(2) 0.1582(2) 0.2814(2) 0.0668(17) Uani 0.499(4) 1 d PU 1
C8A C 0.1783(3) 0.1440(3) 0.2986(2) 0.0747(19) Uani 0.499(4) 1 d PU 1
H8AA H 0.1533 0.1519 0.2865 0.090 Uiso 0.499(4) 1 d PR 1
C9A C 0.1779(3) 0.1192(2) 0.3296(2) 0.0739(19) Uani 0.499(4) 1 d PU 1
H9A H 0.1529 0.1108 0.3402 0.089 Uiso 0.499(4) 1 d PR 1
C10A C 0.2139(2) 0.1057(2) 0.3481(2) 0.0639(17) Uani 0.499(4) 1 d PU 1
C11A C 0.2149(2) 0.0803(2) 0.3824(2) 0.0648(17) Uani 0.499(4) 1 d PU 1
H11A H 0.1899 0.0713 0.3939 0.078 Uiso 0.499(4) 1 d PR 1
C1B C 0.2491(3) 0.0613(2) 0.4560(2) 0.0632(14) Uani 0.501(4) 1 d PU 2
C2B C 0.2495(2) 0.1001(2) 0.4304(2) 0.0641(16) Uani 0.501(4) 1 d PU 2
C11B C 0.2127(2) 0.1175(3) 0.4175(3) 0.0758(19) Uani 0.501(4) 1 d PU 2
H11B H 0.1877 0.1065 0.4270 0.091 Uiso 0.501(4) 1 d PR 2
C10B C 0.2122(2) 0.1492(3) 0.3934(3) 0.0728(19) Uani 0.501(4) 1 d PU 2
H10B H 0.1875 0.1591 0.3838 0.087 Uiso 0.501(4) 1 d PR 2
C5B C 0.2483(2) 0.1683(2) 0.3807(2) 0.0659(17) Uani 0.501(4) 1 d PU 2
C6B C 0.2493(2) 0.2018(2) 0.3546(2) 0.0660(17) Uani 0.501(4) 1 d PU 2
H6B H 0.2246 0.2126 0.3460 0.079 Uiso 0.501(4) 1 d PR 2
C7B C 0.2834(2) 0.2179(2) 0.3420(2) 0.0668(18) Uani 0.501(4) 1 d PU 2
C8B C 0.3217(3) 0.2012(2) 0.3566(3) 0.0754(19) Uani 0.501(4) 1 d PU 2
H8BA H 0.3470 0.2131 0.3490 0.090 Uiso 0.501(4) 1 d PR 2
C9B C 0.3214(3) 0.1703(3) 0.3813(2) 0.0741(19) Uani 0.501(4) 1 d PU 2
H9B H 0.3462 0.1599 0.3901 0.089 Uiso 0.501(4) 1 d PR 2
C4B C 0.2864(2) 0.1516(2) 0.3944(2) 0.0646(17) Uani 0.501(4) 1 d PU 2
C3B C 0.2849(2) 0.1176(2) 0.4192(2) 0.0646(16) Uani 0.501(4) 1 d PU 2
H3BA H 0.3099 0.1061 0.4281 0.078 Uiso 0.501(4) 1 d PR 2
Cu1 Cu 0.21013(2) 0.0000 0.5000 0.0535(4) Uani 1 4 d SU .
Cu2 Cu 0.28987(2) 0.0000 0.5000 0.0535(4) Uani 1 4 d SU .
O1 O 0.14625(18) 0.0000 0.5000 0.100(2) Uani 1 4 d SU .
H1 H 0.1379 -0.0083 0.4779 0.150 Uiso 0.25 1 calc PR .
O2 O 0.35400(18) 0.0000 0.5000 0.0979(19) Uani 1 4 d SU .
H2 H 0.3623 -0.0231 0.5048 0.147 Uiso 0.25 1 calc PR .
O3A O 0.2166(2) 0.0334(2) 0.4516(2) 0.0648(15) Uani 0.499(4) 1 d PU .
O4A O 0.2848(2) 0.0340(2) 0.4521(2) 0.0662(15) Uani 0.499(4) 1 d PU .
O3B O 0.2156(2) 0.0478(2) 0.4656(2) 0.0651(15) Uani 0.501(4) 1 d PU .
O4B O 0.2832(2) 0.0483(2) 0.4660(2) 0.0657(15) Uani 0.501(4) 1 d PU .
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'
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
C13 C12 C13 120.3(4) 5 .
C13 C12 C7A 123.4(4) 5 .
C13 C12 C7A 116.1(4) . .
C12 C13 C12 119.7(4) 9 .
C12 C13 C7B 123.6(4) 9 41
C12 C13 C7B 116.6(4) . 41
C12 C13 H13B 123.1 9 .
C12 C13 H13B 117.1 . .
C7B C13 H13B 0.5 41 .
O4A C1A O3A 129.3(8) . .
O4A C1A O4B 27.9(4) . .
O3A C1A O4B 120.4(7) . .
O4A C1A C2A 115.4(7) . .
O3A C1A C2A 115.2(7) . .
O4B C1A C2A 117.5(7) . .
O4A C1A O3B 121.9(7) . .
O3A C1A O3B 27.0(4) . .
O4B C1A O3B 102.1(7) . .
C2A C1A O3B 116.2(7) . .
C11A C2A C3A 120.4(7) . .
C11A C2A C1A 120.2(7) . .
C3A C2A C1A 119.3(7) . .
C4A C3A C2A 120.1(7) . .
C4A C3A H3AA 119.7 . .
C2A C3A H3AA 120.2 . .
C3A C4A C5A 120.9(7) . .
C3A C4A H4A 119.9 . .
C5A C4A H4A 119.2 . .
C4A C5A C6A 123.6(7) . .
C4A C5A C10A 119.1(7) . .
C6A C5A C10A 117.3(7) . .
C7A C6A C5A 123.9(7) . .
C7A C6A H6A 118.4 . .
C5A C6A H6A 117.6 . .
C6A C7A C8A 117.4(7) . .
C6A C7A C12 121.3(6) . .
C8A C7A C12 121.2(6) . .
C9A C8A C7A 121.2(8) . .
C9A C8A H8AA 119.1 . .
C7A C8A H8AA 119.6 . .
C8A C9A C10A 121.6(8) . .
C8A C9A H9A 119.1 . .
C10A C9A H9A 119.2 . .
C9A C10A C11A 123.7(7) . .
C9A C10A C5A 118.4(7) . .
C11A C10A C5A 117.8(7) . .
C2A C11A C10A 121.4(7) . .
C2A C11A H11A 119.7 . .
C10A C11A H11A 118.9 . .
O3B C1B O4B 128.2(8) . .
O3B C1B O3A 28.0(4) . .
O4B C1B O3A 119.0(7) . .
O3B C1B C2B 116.7(7) . .
O4B C1B C2B 115.0(7) . .
O3A C1B C2B 119.5(7) . .
O3B C1B O4A 121.0(7) . .
O4B C1B O4A 26.0(4) . .
O3A C1B O4A 101.4(6) . .
C2B C1B O4A 116.8(7) . .
C3B C2B C11B 119.1(7) . .
C3B C2B C1B 120.9(7) . .
C11B C2B C1B 119.9(7) . .
C10B C11B C2B 121.3(8) . .
C10B C11B H11B 119.3 . .
C2B C11B H11B 119.4 . .
C11B C10B C5B 121.6(7) . .
C11B C10B H10B 119.7 . .
C5B C10B H10B 118.7 . .
C10B C5B C6B 123.7(7) . .
C10B C5B C4B 118.2(7) . .
C6B C5B C4B 118.1(7) . .
C7B C6B C5B 122.4(7) . .
C7B C6B H6B 119.8 . .
C5B C6B H6B 117.9 . .
C6B C7B C8B 118.9(7) . .
C6B C7B C13 120.6(6) . 45
C8B C7B C13 120.5(6) . 45
C9B C8B C7B 119.5(8) . .
C9B C8B H8BA 119.7 . .
C7B C8B H8BA 120.8 . .
C8B C9B C4B 123.6(8) . .
C8B C9B H9B 118.2 . .
C4B C9B H9B 118.3 . .
C9B C4B C3B 125.1(7) . .
C9B C4B C5B 117.4(7) . .
C3B C4B C5B 117.4(7) . .
C2B C3B C4B 122.4(7) . .
C2B C3B H3BA 119.3 . .
C4B C3B H3BA 118.3 . .
O3A Cu1 O3A 68.7(4) 26_556 4_556
O3A Cu1 O3A 109.8(4) 26_556 .
O3A Cu1 O3A 167.4(4) 4_556 .
O3A Cu1 O3A 167.4(4) 26_556 27
O3A Cu1 O3A 109.8(4) 4_556 27
O3A Cu1 O3A 68.7(4) . 27
O3A Cu1 O3B 19.62(19) 26_556 26_556
O3A Cu1 O3B 88.3(3) 4_556 26_556
O3A Cu1 O3B 90.5(3) . 26_556
O3A Cu1 O3B 157.2(2) 27 26_556
O3A Cu1 O3B 88.3(3) 26_556 4_556
O3A Cu1 O3B 19.62(19) 4_556 4_556
O3A Cu1 O3B 157.2(2) . 4_556
O3A Cu1 O3B 90.5(3) 27 4_556
O3B Cu1 O3B 107.9(4) 26_556 4_556
O3A Cu1 O3B 90.5(3) 26_556 .
O3A Cu1 O3B 157.2(2) 4_556 .
O3A Cu1 O3B 19.62(19) . .
O3A Cu1 O3B 88.3(3) 27 .
O3B Cu1 O3B 71.1(4) 26_556 .
O3B Cu1 O3B 169.4(4) 4_556 .
O3A Cu1 O3B 157.2(2) 26_556 27
O3A Cu1 O3B 90.5(3) 4_556 27
O3A Cu1 O3B 88.3(3) . 27
O3A Cu1 O3B 19.62(19) 27 27
O3B Cu1 O3B 169.4(4) 26_556 27
O3B Cu1 O3B 71.1(4) 4_556 27
O3B Cu1 O3B 107.9(4) . 27
O3A Cu1 O1 96.3(2) 26_556 .
O3A Cu1 O1 96.3(2) 4_556 .
O3A Cu1 O1 96.3(2) . .
O3A Cu1 O1 96.3(2) 27 .
O3B Cu1 O1 95.3(2) 26_556 .
O3B Cu1 O1 95.3(2) 4_556 .
O3B Cu1 O1 95.3(2) . .
O3B Cu1 O1 95.3(2) 27 .
O3A Cu1 Cu2 83.7(2) 26_556 .
O3A Cu1 Cu2 83.7(2) 4_556 .
O3A Cu1 Cu2 83.7(2) . .
O3A Cu1 Cu2 83.7(2) 27 .
O3B Cu1 Cu2 84.7(2) 26_556 .
O3B Cu1 Cu2 84.7(2) 4_556 .
O3B Cu1 Cu2 84.7(2) . .
O3B Cu1 Cu2 84.7(2) 27 .
O1 Cu1 Cu2 180.0 . .
O4A Cu2 O4A 70.5(4) 26_556 4_556
O4A Cu2 O4A 108.7(4) 26_556 .
O4A Cu2 O4A 170.2(5) 4_556 .
O4A Cu2 O4A 170.2(5) 26_556 27
O4A Cu2 O4A 108.7(4) 4_556 27
O4A Cu2 O4A 70.5(4) . 27
O4A Cu2 O4B 19.43(18) 26_556 26_556
O4A Cu2 O4B 89.7(3) 4_556 26_556
O4A Cu2 O4B 89.2(3) . 26_556
O4A Cu2 O4B 157.5(2) 27 26_556
O4A Cu2 O4B 89.7(3) 26_556 4_556
O4A Cu2 O4B 19.43(18) 4_556 4_556
O4A Cu2 O4B 157.5(2) . 4_556
O4A Cu2 O4B 89.2(3) 27 4_556
O4B Cu2 O4B 108.7(4) 26_556 4_556
O4A Cu2 O4B 89.2(3) 26_556 .
O4A Cu2 O4B 157.5(2) 4_556 .
O4A Cu2 O4B 19.43(18) . .
O4A Cu2 O4B 89.7(3) 27 .
O4B Cu2 O4B 69.8(4) 26_556 .
O4B Cu2 O4B 167.1(4) 4_556 .
O4A Cu2 O4B 157.5(2) 26_556 27
O4A Cu2 O4B 89.2(3) 4_556 27
O4A Cu2 O4B 89.7(3) . 27
O4A Cu2 O4B 19.43(18) 27 27
O4B Cu2 O4B 167.1(4) 26_556 27
O4B Cu2 O4B 69.8(4) 4_556 27
O4B Cu2 O4B 108.7(4) . 27
O4A Cu2 O2 94.9(2) 26_556 .
O4A Cu2 O2 94.9(2) 4_556 .
O4A Cu2 O2 94.9(2) . .
O4A Cu2 O2 94.9(2) 27 .
O4B Cu2 O2 96.4(2) 26_556 .
O4B Cu2 O2 96.4(2) 4_556 .
O4B Cu2 O2 96.4(2) . .
O4B Cu2 O2 96.4(2) 27 .
O4A Cu2 Cu1 85.1(2) 26_556 .
O4A Cu2 Cu1 85.1(2) 4_556 .
O4A Cu2 Cu1 85.1(2) . .
O4A Cu2 Cu1 85.1(2) 27 .
O4B Cu2 Cu1 83.6(2) 26_556 .
O4B Cu2 Cu1 83.6(2) 4_556 .
O4B Cu2 Cu1 83.6(2) . .
O4B Cu2 Cu1 83.6(2) 27 .
O2 Cu2 Cu1 180.0 . .
Cu1 O1 H1 109.5 . .
Cu2 O2 H2 109.5 . .
O3B O3A C1A 95.4(13) . .
O3B O3A C1B 60.2(11) . .
C1A O3A C1B 35.1(5) . .
O3B O3A Cu1 80.2(10) . .
C1A O3A Cu1 121.6(6) . .
C1B O3A Cu1 111.4(5) . .
O4B O4A C1A 89.6(12) . .
O4B O4A C1B 56.2(11) . .
C1A O4A C1B 33.4(5) . .
O4B O4A Cu2 81.8(10) . .
C1A O4A Cu2 120.2(6) . .
C1B O4A Cu2 110.3(5) . .
O3A O3B C1B 91.8(12) . .
O3A O3B C1A 57.6(11) . .
C1B O3B C1A 34.2(5) . .
O3A O3B Cu1 80.2(10) . .
C1B O3B Cu1 121.5(6) . .
C1A O3B Cu1 109.9(5) . .
O4A O4B C1B 97.8(13) . .
O4A O4B C1A 62.5(11) . .
C1B O4B C1A 35.3(5) . .
O4A O4B Cu2 78.8(10) . .
C1B O4B Cu2 122.0(6) . .
C1A O4B Cu2 110.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 C13 1.393(5) 5
C12 C13 1.388(5) .
C12 C7A 1.508(8) .
C13 C12 1.393(5) 9
C13 C7B 1.525(8) 41
C13 H13B 0.9551 .
C1A O4A 1.257(11) .
C1A O3A 1.246(11) .
C1A O4B 1.417(12) .
C1A C2A 1.554(11) .
C1A O3B 1.469(11) .
C2A C11A 1.365(10) .
C2A C3A 1.420(10) .
C3A C4A 1.365(12) .
C3A H3AA 0.9600 .
C4A C5A 1.418(11) .
C4A H4A 0.9397 .
C5A C6A 1.395(10) .
C5A C10A 1.448(10) .
C6A C7A 1.347(11) .
C6A H6A 0.9403 .
C7A C8A 1.456(11) .
C8A C9A 1.319(10) .
C8A H8AA 0.9601 .
C9A C10A 1.416(11) .
C9A H9A 0.9400 .
C10A C11A 1.418(11) .
C11A H11A 0.9599 .
C1B O3B 1.239(10) .
C1B O4B 1.256(10) .
C1B O3A 1.427(12) .
C1B C2B 1.544(10) .
C1B O4A 1.498(11) .
C2B C3B 1.362(10) .
C2B C11B 1.415(11) .
C11B C10B 1.321(12) .
C11B H11B 0.9602 .
C10B C5B 1.417(11) .
C10B H10B 0.9399 .
C5B C6B 1.410(10) .
C5B C4B 1.452(10) .
C6B C7B 1.319(11) .
C6B H6B 0.9402 .
C7B C8B 1.471(11) .
C7B C13 1.525(8) 45
C8B C9B 1.312(10) .
C8B H8BA 0.9599 .
C9B C4B 1.386(11) .
C9B H9B 0.9399 .
C4B C3B 1.396(11) .
C3B H3BA 0.9600 .
Cu1 O3A 1.963(7) 26_556
Cu1 O3A 1.963(7) 4_556
Cu1 O3A 1.963(7) .
Cu1 O3A 1.963(7) 27
Cu1 O3B 1.963(7) 26_556
Cu1 O3B 1.963(7) 4_556
Cu1 O3B 1.963(7) .
Cu1 O3B 1.963(7) 27
Cu1 O1 2.119(6) .
Cu1 Cu2 2.6454(12) .
Cu2 O4A 1.954(7) 26_556
Cu2 O4A 1.954(7) 4_556
Cu2 O4A 1.954(7) .
Cu2 O4A 1.954(7) 27
Cu2 O4B 1.972(7) 26_556
Cu2 O4B 1.972(7) 4_556
Cu2 O4B 1.972(7) .
Cu2 O4B 1.972(7) 27
Cu2 O2 2.128(6) .
O1 H1 0.8300 .
O2 H2 0.8300 .
O3A O3B 0.669(6) .
O4A O4B 0.663(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 -0.046 -0.020 24194 4202 ' '
