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#$Date: 2021-03-26 11:55:45 +0200 (Fri, 26 Mar 2021) $
#$Revision: 263360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561292.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_1561292
loop_
_publ_author_name
'Zhang, Mei-Na'
'Fan, Ting-Ting'
'Wang, Qiu-Shuang'
'Han, Hong-Liang'
'Li, Xia'
_publ_section_title
;
 Zn/Cd/Cu- frameworks constructed by 3,3′-diphenyldicarboxylate and
 1,4-bis(1,2,4-triazol-1-yl)butane: Syntheses, structure, luminescence and
 luminescence sensing for metal ion in aqueous medium
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              744
_journal_page_last               752
_journal_paper_doi               10.1016/j.jssc.2017.12.005
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C50 H36 Cu3 N6 O12'
_chemical_formula_weight         1103.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.87(3)
_cell_angle_beta                 108.55(3)
_cell_angle_gamma                104.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.478(2)
_cell_length_b                   10.930(2)
_cell_length_c                   12.312(3)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      3.17
_cell_volume                     1183.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19668
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             561
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.072
_platon_squeeze_details
;
;
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0390
_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)+(0.0626P)²+0.8995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3375
_reflns_number_total             4167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-744.cif
_cod_data_source_block           3
_cod_original_cell_volume        1183.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561292
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62287(4) 0.54254(4) 0.99057(3) 0.02014(14) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.5000 1.0000 0.02639(17) Uani 1 2 d S . .
O3 O 1.0214(2) 0.6534(2) 0.9412(2) 0.0283(5) Uani 1 1 d . . .
O1 O 0.3932(3) 1.2783(2) 0.9462(2) 0.0302(6) Uani 1 1 d . . .
O4 O 0.8240(2) 0.6168(2) 0.9733(2) 0.0286(5) Uani 1 1 d . . .
O6 O 0.7121(2) 0.5568(3) 1.1620(2) 0.0319(6) Uani 1 1 d . . .
O2 O 0.6058(3) 1.3500(2) 0.9335(2) 0.0321(6) Uani 1 1 d . . .
O5 O 0.4965(2) 0.5065(3) 0.8173(2) 0.0314(6) Uani 1 1 d . . .
N1 N 0.8846(3) 0.3662(3) 0.8214(3) 0.0303(7) Uani 1 1 d . . .
N3 N 0.7131(3) 0.2502(3) 0.6345(3) 0.0361(7) Uani 1 1 d . . .
N2 N 0.8309(4) 0.2225(4) 0.6280(3) 0.0474(9) Uani 1 1 d . . .
C6 C 0.6018(4) 0.9475(3) 0.8379(3) 0.0238(7) Uani 1 1 d . . .
C12 C 0.9574(4) 0.9614(4) 0.8192(4) 0.0402(10) Uani 1 1 d . . .
H12 H 1.0248 1.0119 0.7987 0.048 Uiso 1 1 calc R . .
C15 C 0.9307(4) 0.2955(4) 0.7432(4) 0.0390(9) Uani 1 1 d . . .
H15 H 1.0253 0.2981 0.7687 0.047 Uiso 1 1 calc R . .
C13 C 0.8340(4) 0.9886(4) 0.8103(4) 0.0327(8) Uani 1 1 d . . .
H13 H 0.8188 1.0571 0.7834 0.039 Uiso 1 1 calc R . .
C16 C 0.7468(4) 0.3341(4) 0.7491(3) 0.0347(9) Uani 1 1 d . . .
H16 H 0.6830 0.3662 0.7755 0.042 Uiso 1 1 calc R . .
C17 C 0.5741(5) 0.1918(4) 0.5231(4) 0.0529(12) Uani 1 1 d . . .
H17A H 0.5889 0.2256 0.4617 0.063 Uiso 1 1 calc R . .
H17B H 0.5048 0.2244 0.5465 0.063 Uiso 1 1 calc R . .
C20 C 0.7209(4) 0.5313(3) 1.3472(3) 0.0271(8) Uani 1 1 d . . .
C9 C 0.7575(4) 0.8126(3) 0.8797(3) 0.0244(7) Uani 1 1 d . . .
H9 H 0.6900 0.7616 0.8997 0.029 Uiso 1 1 calc R . .
C8 C 0.7320(3) 0.9153(3) 0.8409(3) 0.0229(7) Uani 1 1 d . . .
C1 C 0.4964(4) 1.2572(3) 0.9220(3) 0.0244(7) Uani 1 1 d . . .
C14 C 0.9092(3) 0.6792(3) 0.9375(3) 0.0231(7) Uani 1 1 d . . .
C10 C 0.8816(3) 0.7850(3) 0.8890(3) 0.0234(7) Uani 1 1 d . . .
C2 C 0.4872(4) 1.1113(3) 0.8777(3) 0.0245(7) Uani 1 1 d . . .
C25 C 0.6676(4) 0.5519(4) 1.4369(3) 0.0359(9) Uani 1 1 d . . .
H25 H 0.5789 0.5626 1.4195 0.043 Uiso 1 1 calc R . .
C7 C 0.6088(3) 1.0825(3) 0.8760(3) 0.0231(7) Uani 1 1 d . . .
H7 H 0.6957 1.1546 0.9007 0.028 Uiso 1 1 calc R . .
C19 C 0.6392(4) 0.5278(3) 1.2213(3) 0.0254(7) Uani 1 1 d . . .
C21 C 0.8505(4) 0.5117(3) 1.3723(3) 0.0269(7) Uani 1 1 d . . .
H21 H 0.8855 0.4978 1.3110 0.032 Uiso 1 1 calc R . .
C11 C 0.9818(4) 0.8597(4) 0.8583(4) 0.0317(8) Uani 1 1 d . . .
H11 H 1.0652 0.8416 0.8640 0.038 Uiso 1 1 calc R . .
C3 C 0.3583(4) 1.0045(4) 0.8423(4) 0.0356(9) Uani 1 1 d . . .
H3 H 0.2777 1.0234 0.8459 0.043 Uiso 1 1 calc R . .
C5 C 0.4698(4) 0.8422(4) 0.7998(3) 0.0315(8) Uani 1 1 d . . .
H5 H 0.4628 0.7510 0.7725 0.038 Uiso 1 1 calc R . .
C4 C 0.3496(4) 0.8694(4) 0.8016(4) 0.0397(10) Uani 1 1 d . . .
H4 H 0.2622 0.7972 0.7753 0.048 Uiso 1 1 calc R . .
C24 C 0.7461(4) 0.5567(5) 1.5522(4) 0.0442(10) Uani 1 1 d . . .
H24 H 0.7114 0.5728 1.6137 0.053 Uiso 1 1 calc R . .
C23 C 0.8763(4) 0.5378(4) 1.5773(4) 0.0406(10) Uani 1 1 d . . .
H23 H 0.9287 0.5424 1.6561 0.049 Uiso 1 1 calc R . .
C22 C 0.9305(4) 0.5121(4) 1.4873(3) 0.0292(8) Uani 1 1 d . . .
C18 C 0.5117(6) 0.0395(6) 0.4652(6) 0.092(2) Uani 1 1 d . . .
H18A H 0.4185 0.0119 0.3962 0.110 Uiso 1 1 calc R . .
H18B H 0.5741 0.0105 0.4286 0.110 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O2 Cu1 O6 87.38(11) 1_545 .
O2 Cu1 O1 168.82(10) 1_545 2_677
O6 Cu1 O1 90.25(11) . 2_677
O2 Cu1 O5 89.36(11) 1_545 .
O6 Cu1 O5 168.59(10) . .
O1 Cu1 O5 90.84(11) 2_677 .
O2 Cu1 O4 93.88(10) 1_545 .
O6 Cu1 O4 96.32(10) . .
O1 Cu1 O4 97.25(10) 2_677 .
O5 Cu1 O4 94.80(10) . .
O2 Cu1 Cu1 87.37(8) 1_545 2_667
O6 Cu1 Cu1 84.65(8) . 2_667
O1 Cu1 Cu1 81.52(8) 2_677 2_667
O5 Cu1 Cu1 84.29(8) . 2_667
O4 Cu1 Cu1 178.45(6) . 2_667
N1 Cu2 N1 180.000(1) 2_767 .
N1 Cu2 O3 91.50(11) 2_767 .
N1 Cu2 O3 88.50(11) . .
N1 Cu2 O3 88.50(11) 2_767 2_767
N1 Cu2 O3 91.50(11) . 2_767
O3 Cu2 O3 180.000(1) . 2_767
C14 O3 Cu2 102.21(19) . .
C1 O1 Cu1 126.5(2) . 2_677
C14 O4 Cu1 156.5(2) . .
C19 O6 Cu1 122.9(2) . .
C1 O2 Cu1 119.9(2) . 1_565
C19 O5 Cu1 122.2(2) 2_667 .
C16 N1 C15 103.4(3) . .
C16 N1 Cu2 127.9(3) . .
C15 N1 Cu2 128.5(3) . .
C16 N3 N2 110.1(3) . .
C16 N3 C17 128.6(4) . .
N2 N3 C17 121.3(3) . .
C15 N2 N3 102.2(3) . .
C7 C6 C5 118.1(3) . .
C7 C6 C8 121.5(3) . .
C5 C6 C8 120.3(3) . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N2 C15 N1 114.4(4) . .
N2 C15 H15 122.8 . .
N1 C15 H15 122.8 . .
C12 C13 C8 120.9(3) . .
C12 C13 H13 119.5 . .
C8 C13 H13 119.5 . .
N3 C16 N1 109.9(3) . .
N3 C16 H16 125.0 . .
N1 C16 H16 125.0 . .
N3 C17 C18 113.5(4) . .
N3 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
N3 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C25 C20 C21 119.9(3) . .
C25 C20 C19 121.0(3) . .
C21 C20 C19 119.1(3) . .
C10 C9 C8 121.3(3) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C13 C8 C9 118.0(3) . .
C13 C8 C6 121.8(3) . .
C9 C8 C6 120.2(3) . .
O2 C1 O1 124.7(3) . .
O2 C1 C2 118.2(3) . .
O1 C1 C2 117.0(3) . .
O4 C14 O3 120.5(3) . .
O4 C14 C10 121.4(3) . .
O3 C14 C10 118.1(3) . .
C11 C10 C9 119.6(3) . .
C11 C10 C14 120.6(3) . .
C9 C10 C14 119.8(3) . .
C3 C2 C7 119.8(3) . .
C3 C2 C1 119.7(3) . .
C7 C2 C1 120.5(3) . .
C24 C25 C20 119.6(4) . .
C24 C25 H25 120.2 . .
C20 C25 H25 120.2 . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
O6 C19 O5 125.6(3) . 2_667
O6 C19 C20 117.0(3) . .
O5 C19 C20 117.5(3) 2_667 .
C20 C21 C22 121.7(3) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C12 C11 C10 119.7(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C4 C5 C6 121.5(3) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C25 C24 C23 120.3(4) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C23 C22 121.4(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C22 C21 117.0(3) . .
C23 C22 C22 121.7(4) . 2_768
C21 C22 C22 121.3(4) . 2_768
C18 C18 C17 121.9(7) 2_656 .
C18 C18 H18A 106.9 2_656 .
C17 C18 H18A 106.9 . .
C18 C18 H18B 106.9 2_656 .
C17 C18 H18B 106.9 . .
H18A C18 H18B 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.956(2) 1_545
Cu1 O6 1.958(2) .
Cu1 O1 1.958(2) 2_677
Cu1 O5 1.977(2) .
Cu1 O4 2.160(2) .
Cu1 Cu1 2.6163(10) 2_667
Cu2 N1 1.996(3) 2_767
Cu2 N1 1.996(3) .
Cu2 O3 2.001(2) .
Cu2 O3 2.001(2) 2_767
O3 C14 1.267(4) .
O1 C1 1.266(4) .
O1 Cu1 1.958(2) 2_677
O4 C14 1.254(4) .
O6 C19 1.259(4) .
O2 C1 1.260(4) .
O2 Cu1 1.956(2) 1_565
O5 C19 1.259(4) 2_667
N1 C16 1.322(5) .
N1 C15 1.346(5) .
N3 C16 1.314(5) .
N3 N2 1.363(5) .
N3 C17 1.470(5) .
N2 C15 1.311(5) .
C6 C7 1.387(4) .
C6 C5 1.389(5) .
C6 C8 1.484(5) .
C12 C13 1.377(5) .
C12 C11 1.382(5) .
C12 H12 0.9300 .
C15 H15 0.9300 .
C13 C8 1.387(5) .
C13 H13 0.9300 .
C16 H16 0.9300 .
C17 C18 1.474(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C20 C25 1.376(5) .
C20 C21 1.381(5) .
C20 C19 1.497(5) .
C9 C10 1.384(4) .
C9 C8 1.393(4) .
C9 H9 0.9300 .
C1 C2 1.495(4) .
C14 C10 1.497(4) .
C10 C11 1.382(5) .
C2 C3 1.382(5) .
C2 C7 1.392(4) .
C25 C24 1.374(5) .
C25 H25 0.9300 .
C7 H7 0.9300 .
C19 O5 1.259(4) 2_667
C21 C22 1.395(5) .
C21 H21 0.9300 .
C11 H11 0.9300 .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C5 C4 1.371(5) .
C5 H5 0.9300 .
C4 H4 0.9300 .
C24 C23 1.383(5) .
C24 H24 0.9300 .
C23 C22 1.389(5) .
C23 H23 0.9300 .
C22 C22 1.498(7) 2_768
C18 C18 1.412(11) 2_656
C18 H18A 0.9700 .
C18 H18B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu2 O3 C14 -91.5(2) 2_767 . . .
N1 Cu2 O3 C14 88.5(2) . . . .
O3 Cu2 O3 C14 165(100) 2_767 . . .
O2 Cu1 O4 C14 126.6(6) 1_545 . . .
O6 Cu1 O4 C14 -145.6(6) . . . .
O1 Cu1 O4 C14 -54.5(6) 2_677 . . .
O5 Cu1 O4 C14 36.9(6) . . . .
Cu1 Cu1 O4 C14 -17(3) 2_667 . . .
O2 Cu1 O6 C19 -88.2(3) 1_545 . . .
O1 Cu1 O6 C19 80.8(3) 2_677 . . .
O5 Cu1 O6 C19 -14.7(7) . . . .
O4 Cu1 O6 C19 178.1(3) . . . .
Cu1 Cu1 O6 C19 -0.6(2) 2_667 . . .
O2 Cu1 O5 C19 93.4(3) 1_545 . . 2_667
O6 Cu1 O5 C19 20.0(6) . . . 2_667
O1 Cu1 O5 C19 -75.4(3) 2_677 . . 2_667
O4 Cu1 O5 C19 -172.8(2) . . . 2_667
Cu1 Cu1 O5 C19 5.9(2) 2_667 . . 2_667
N1 Cu2 N1 C16 -175(100) 2_767 . . .
O3 Cu2 N1 C16 -78.6(3) . . . .
O3 Cu2 N1 C16 101.4(3) 2_767 . . .
N1 Cu2 N1 C15 0(100) 2_767 . . .
O3 Cu2 N1 C15 95.7(3) . . . .
O3 Cu2 N1 C15 -84.3(3) 2_767 . . .
C16 N3 N2 C15 -0.5(4) . . . .
C17 N3 N2 C15 178.3(3) . . . .
N3 N2 C15 N1 0.2(4) . . . .
C16 N1 C15 N2 0.2(4) . . . .
Cu2 N1 C15 N2 -175.2(3) . . . .
C11 C12 C13 C8 0.3(6) . . . .
N2 N3 C16 N1 0.6(4) . . . .
C17 N3 C16 N1 -178.0(3) . . . .
C15 N1 C16 N3 -0.5(4) . . . .
Cu2 N1 C16 N3 174.9(2) . . . .
C16 N3 C17 C18 -122.1(5) . . . .
N2 N3 C17 C18 59.4(6) . . . .
C12 C13 C8 C9 -0.6(6) . . . .
C12 C13 C8 C6 177.0(3) . . . .
C10 C9 C8 C13 0.7(5) . . . .
C10 C9 C8 C6 -176.9(3) . . . .
C7 C6 C8 C13 -37.8(5) . . . .
C5 C6 C8 C13 144.1(4) . . . .
C7 C6 C8 C9 139.7(3) . . . .
C5 C6 C8 C9 -38.4(5) . . . .
Cu1 O2 C1 O1 -0.7(5) 1_565 . . .
Cu1 O2 C1 C2 179.8(2) 1_565 . . .
Cu1 O1 C1 O2 -1.1(5) 2_677 . . .
Cu1 O1 C1 C2 178.4(2) 2_677 . . .
Cu1 O4 C14 O3 -162.3(4) . . . .
Cu1 O4 C14 C10 17.4(8) . . . .
Cu2 O3 C14 O4 3.5(4) . . . .
Cu2 O3 C14 C10 -176.2(2) . . . .
C8 C9 C10 C11 -0.6(5) . . . .
C8 C9 C10 C14 176.7(3) . . . .
O4 C14 C10 C11 175.4(3) . . . .
O3 C14 C10 C11 -4.9(5) . . . .
O4 C14 C10 C9 -1.9(5) . . . .
O3 C14 C10 C9 177.8(3) . . . .
O2 C1 C2 C3 -168.3(3) . . . .
O1 C1 C2 C3 12.2(5) . . . .
O2 C1 C2 C7 14.0(5) . . . .
O1 C1 C2 C7 -165.5(3) . . . .
C21 C20 C25 C24 1.8(6) . . . .
C19 C20 C25 C24 -179.0(3) . . . .
C5 C6 C7 C2 0.9(5) . . . .
C8 C6 C7 C2 -177.2(3) . . . .
C3 C2 C7 C6 0.7(5) . . . .
C1 C2 C7 C6 178.4(3) . . . .
Cu1 O6 C19 O5 -3.9(5) . . . 2_667
Cu1 O6 C19 C20 174.6(2) . . . .
C25 C20 C19 O6 155.8(3) . . . .
C21 C20 C19 O6 -25.0(5) . . . .
C25 C20 C19 O5 -25.5(5) . . . 2_667
C21 C20 C19 O5 153.7(3) . . . 2_667
C25 C20 C21 C22 0.0(5) . . . .
C19 C20 C21 C22 -179.2(3) . . . .
C13 C12 C11 C10 -0.1(6) . . . .
C9 C10 C11 C12 0.3(6) . . . .
C14 C10 C11 C12 -177.0(3) . . . .
C7 C2 C3 C4 -2.1(6) . . . .
C1 C2 C3 C4 -179.8(3) . . . .
C7 C6 C5 C4 -1.2(5) . . . .
C8 C6 C5 C4 177.0(4) . . . .
C6 C5 C4 C3 -0.2(6) . . . .
C2 C3 C4 C5 1.9(6) . . . .
C20 C25 C24 C23 -1.5(6) . . . .
C25 C24 C23 C22 -0.7(7) . . . .
C24 C23 C22 C21 2.5(6) . . . .
C24 C23 C22 C22 -178.4(4) . . . 2_768
C20 C21 C22 C23 -2.1(5) . . . .
C20 C21 C22 C22 178.8(4) . . . 2_768
N3 C17 C18 C18 53.7(10) . . . 2_656
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 0.000 0.000 0.500 144 16 ' '
