#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:54:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179905 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/01/7020154.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_7020154
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 H60 B20 Cu2 N4 O18'
_chemical_formula_weight         988.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.588(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.883(13)
_cell_length_b                   11.088(7)
_cell_length_c                   11.086(8)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.64
_cell_volume                     2246(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' 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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6330
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;

;
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                1665
_reflns_number_total             2063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30708a.txt
_cod_data_source_block           mo_00901c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/m
_cod_database_code               7020154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.57375(4) 0.5000 0.53169(7) 0.0075(3) Uani 1 2 d SU . 1
O1 O 0.5612(2) 0.6754(3) 0.5259(4) 0.0354(11) Uani 1 1 d U A 1
O2 O 0.5605(3) 0.5000 0.7001(5) 0.0294(13) Uani 1 2 d SU . 1
O3 O 0.4380(3) 0.5000 0.6483(5) 0.0305(13) Uani 1 2 d SU . 1
B1 B 0.4888(11) 0.9329(12) 0.6303(14) 0.030(3) Uani 0.50 1 d PU . 1
H1 H 0.4825 0.8874 0.7172 0.036 Uiso 0.50 1 calc PR . 1
B2 B 0.4188(7) 0.9292(11) 0.4851(17) 0.020(3) Uani 0.50 1 d PU . 1
H2 H 0.3659 0.8803 0.4769 0.025 Uiso 0.50 1 calc PR . 1
B3 B 0.4623(10) 0.9298(11) 0.3611(14) 0.027(3) Uani 0.50 1 d PU . 1
H3 H 0.4388 0.8826 0.2705 0.032 Uiso 0.50 1 calc PR . 1
B4 B 0.5629(9) 0.9361(12) 0.4361(18) 0.027(3) Uani 0.50 1 d PU . 1
H4 H 0.6049 0.8919 0.3953 0.032 Uiso 0.50 1 calc PR . 1
B5 B 0.5746(8) 0.9387(12) 0.5935(17) 0.026(3) Uani 0.50 1 d PU . 1
H5 H 0.6239 0.8947 0.6554 0.031 Uiso 0.50 1 calc PR . 1
B6 B 0.5529(11) 0.3994(15) 0.9541(16) 0.032(4) Uani 0.50 1 d PU . 1
H6 H 0.5994 0.3354 0.9588 0.039 Uiso 0.50 1 calc PR . 1
B7 B 0.4590(10) 0.3808(15) 0.9159(14) 0.027(4) Uani 0.50 1 d PU . 1
H7 H 0.4330 0.3014 0.8594 0.032 Uiso 0.50 1 calc PR . 1
B8 B 0.4203(6) 0.5262(11) 0.9005(10) 0.020(4) Uani 0.50 1 d PU . 1
H8 H 0.3667 0.5436 0.8317 0.024 Uiso 0.50 1 calc PR . 1
B9 B 0.4952(12) 0.6321(15) 0.9311(16) 0.031(4) Uani 0.50 1 d PU . 1
H9 H 0.4922 0.7214 0.8827 0.037 Uiso 0.50 1 calc PR . 1
B10 B 0.5759(9) 0.5493(18) 0.9635(14) 0.033(4) Uani 0.50 1 d PU . 1
H10 H 0.6268 0.5802 0.9381 0.040 Uiso 0.50 1 calc PR . 1
C1 C 0.5000 0.8614(6) 0.5000 0.0151(14) Uani 1 2 d SU . 1
C2 C 0.5000 0.7235(6) 0.5000 0.0164(15) Uani 1 2 d SU . 1
C3 C 0.4995(4) 0.5000 0.8608(6) 0.0163(15) Uani 1 2 d SU . 1
C4 C 0.4989(4) 0.5000 0.7239(6) 0.0162(15) Uani 1 2 d SU . 1
O4 O 0.6862(3) 0.5289(6) 0.5813(8) 0.030(2) Uani 0.50 1 d PDU . .
H4A H 0.7140 0.5914 0.6050 0.036 Uiso 0.50 1 d PRD . .
H4B H 0.6994 0.5000 0.5170 0.036 Uiso 1 2 d SRD . .
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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 O3 166.5(2) . 5_666
O2 Cu1 O1 89.30(14) . 6_565
O3 Cu1 O1 89.12(13) 5_666 6_565
O2 Cu1 O1 89.30(14) . .
O3 Cu1 O1 89.12(13) 5_666 .
O1 Cu1 O1 166.6(2) 6_565 .
O2 Cu1 O4 96.7(3) . .
O3 Cu1 O4 96.7(3) 5_666 .
O1 Cu1 O4 105.6(2) 6_565 .
O1 Cu1 O4 87.8(2) . .
O2 Cu1 O4 96.7(3) . 6_565
O3 Cu1 O4 96.7(3) 5_666 6_565
O1 Cu1 O4 87.8(2) 6_565 6_565
O1 Cu1 O4 105.6(2) . 6_565
O4 Cu1 O4 17.7(4) . 6_565
O2 Cu1 Cu1 82.85(17) . 5_666
O3 Cu1 Cu1 83.64(16) 5_666 5_666
O1 Cu1 Cu1 83.29(12) 6_565 5_666
O1 Cu1 Cu1 83.29(12) . 5_666
O4 Cu1 Cu1 171.12(19) . 5_666
O4 Cu1 Cu1 171.12(19) 6_565 5_666
C2 O1 Cu1 122.2(4) . .
C4 O2 Cu1 123.5(5) . .
C4 O3 Cu1 122.6(5) . 5_666
C1 B1 B3 105.7(9) . 5_676
C1 B1 B5 60.4(7) . .
B3 B1 B5 59.1(8) 5_676 .
C1 B1 B4 101.5(9) . 5_676
B3 B1 B4 63.3(8) 5_676 5_676
B5 B1 B4 108.1(9) . 5_676
C1 B1 B2 57.0(7) . .
B3 B1 B2 108.8(9) 5_676 .
B5 B1 B2 107.6(9) . .
B4 B1 B2 57.0(7) 5_676 .
C1 B2 B4 106.1(9) . 5_676
C1 B2 B5 104.4(9) . 5_676
B4 B2 B5 59.3(9) 5_676 5_676
C1 B2 B3 59.1(7) . .
B4 B2 B3 108.6(9) 5_676 .
B5 B2 B3 59.9(7) 5_676 .
C1 B2 B1 58.5(6) . .
B4 B2 B1 61.3(7) 5_676 .
B5 B2 B1 107.5(9) 5_676 .
B3 B2 B1 108.2(9) . .
C1 B3 B5 102.6(9) . 5_676
C1 B3 B1 103.9(9) . 5_676
B5 B3 B1 60.4(8) 5_676 5_676
C1 B3 B2 57.8(7) . .
B5 B3 B2 58.8(7) 5_676 .
B1 B3 B2 107.4(9) 5_676 .
C1 B3 B4 58.0(6) . .
B5 B3 B4 106.0(9) 5_676 .
B1 B3 B4 59.2(7) 5_676 .
B2 B3 B4 105.8(9) . .
B5 B4 B2 60.5(7) . 5_676
B5 B4 C1 61.0(7) . .
B2 B4 C1 106.0(8) 5_676 .
B5 B4 B1 108.8(9) . 5_676
B2 B4 B1 61.7(8) 5_676 5_676
C1 B4 B1 101.2(9) . 5_676
B5 B4 B3 108.1(9) . .
B2 B4 B3 108.0(9) 5_676 .
C1 B4 B3 56.1(7) . .
B1 B4 B3 57.6(7) 5_676 .
B4 B5 B2 60.3(8) . 5_676
B4 B5 B3 110.6(10) . 5_676
B2 B5 B3 61.4(8) 5_676 5_676
B4 B5 C1 60.5(7) . .
B2 B5 C1 105.5(8) 5_676 .
B3 B5 C1 105.1(9) 5_676 .
B4 B5 B1 110.3(10) . .
B2 B5 B1 109.5(10) 5_676 .
B3 B5 B1 60.5(8) 5_676 .
C1 B5 B1 58.1(7) . .
B9 B6 B10 122.5(16) 6_565 .
B9 B6 C3 70.4(12) 6_565 .
B10 B6 C3 59.7(9) . .
B9 B6 B7 11.5(12) 6_565 .
B10 B6 B7 111.0(13) . .
C3 B6 B7 60.5(9) . .
B9 B6 B8 113.3(16) 6_565 5_667
B10 B6 B8 58.8(9) . 5_667
C3 B6 B8 104.0(9) . 5_667
B7 B6 B8 108.6(11) . 5_667
C3 B7 B9 105.0(13) . 5_667
C3 B7 B8 58.1(7) . .
B9 B7 B8 105.5(12) 5_667 .
C3 B7 B6 58.2(7) . .
B9 B7 B6 62.2(13) 5_667 .
B8 B7 B6 106.9(10) . .
C3 B7 B10 102.2(11) . 5_667
B9 B7 B10 59.2(9) 5_667 5_667
B8 B7 B10 57.3(9) . 5_667
B6 B7 B10 108.1(11) . 5_667
C3 B8 B10 107.6(8) . 5_667
C3 B8 B7 59.6(6) . .
B10 B8 B7 62.8(9) 5_667 .
C3 B8 B6 104.5(9) . 5_667
B10 B8 B6 59.1(10) 5_667 5_667
B7 B8 B6 108.8(9) . 5_667
C3 B8 B9 57.1(7) . .
B10 B8 B9 107.3(9) 5_667 .
B7 B8 B9 106.9(10) . .
B6 B8 B9 59.6(9) 5_667 .
C3 B9 B7 108.6(15) . 5_667
C3 B9 B10 59.3(9) . .
B7 B9 B10 63.3(13) 5_667 .
C3 B9 B6 104.8(12) . 5_667
B7 B9 B6 59.5(9) 5_667 5_667
B10 B9 B6 109.2(12) . 5_667
C3 B9 B8 58.0(7) . .
B7 B9 B8 108.0(12) 5_667 .
B10 B9 B8 107.5(11) . .
B6 B9 B8 59.2(10) 5_667 .
C3 B10 B6 59.0(10) . .
C3 B10 B8 106.0(10) . 5_667
B6 B10 B8 62.1(9) . 5_667
C3 B10 B9 58.4(8) . .
B6 B10 B9 107.7(13) . .
B8 B10 B9 106.3(11) 5_667 .
C3 B10 B7 103.2(11) . 5_667
B6 B10 B7 109.0(12) . 5_667
B8 B10 B7 60.0(8) 5_667 5_667
B9 B10 B7 57.5(10) . 5_667
C2 C1 B2 116.6(5) . 2_656
C2 C1 B2 116.6(5) . .
B2 C1 B2 126.8(9) 2_656 .
C2 C1 B3 116.4(5) . 2_656
B2 C1 B3 63.1(8) 2_656 2_656
B2 C1 B3 93.0(8) . 2_656
C2 C1 B3 116.4(5) . .
B2 C1 B3 93.0(8) 2_656 .
B2 C1 B3 63.1(8) . .
B3 C1 B3 127.1(9) 2_656 .
C2 C1 B1 117.7(5) . .
B2 C1 B1 90.8(8) 2_656 .
B2 C1 B1 64.6(8) . .
B3 C1 B1 30.8(7) 2_656 .
B3 C1 B1 116.5(7) . .
C2 C1 B1 117.7(5) . 2_656
B2 C1 B1 64.6(8) 2_656 2_656
B2 C1 B1 90.8(8) . 2_656
B3 C1 B1 116.5(7) 2_656 2_656
B3 C1 B1 30.8(7) . 2_656
B1 C1 B1 124.6(10) . 2_656
C2 C1 B4 118.4(5) . .
B2 C1 B4 29.0(6) 2_656 .
B2 C1 B4 116.6(7) . .
B3 C1 B4 89.1(9) 2_656 .
B3 C1 B4 65.9(9) . .
B1 C1 B4 111.5(8) . .
B1 C1 B4 36.0(8) 2_656 .
C2 C1 B4 118.4(5) . 2_656
B2 C1 B4 116.6(7) 2_656 2_656
B2 C1 B4 29.0(6) . 2_656
B3 C1 B4 65.9(9) 2_656 2_656
B3 C1 B4 89.1(9) . 2_656
B1 C1 B4 36.0(8) . 2_656
B1 C1 B4 111.5(8) 2_656 2_656
B4 C1 B4 123.1(10) . 2_656
C2 C1 B5 119.3(5) . .
B2 C1 B5 31.0(7) 2_656 .
B2 C1 B5 114.7(7) . .
B3 C1 B5 32.3(7) 2_656 .
B3 C1 B5 114.1(7) . .
B1 C1 B5 61.5(9) . .
B1 C1 B5 91.2(9) 2_656 .
B4 C1 B5 58.5(9) . .
B4 C1 B5 93.2(8) 2_656 .
C2 C1 B5 119.3(5) . 2_656
B2 C1 B5 114.7(7) 2_656 2_656
B2 C1 B5 31.0(7) . 2_656
B3 C1 B5 114.1(7) 2_656 2_656
B3 C1 B5 32.3(7) . 2_656
B1 C1 B5 91.2(9) . 2_656
B1 C1 B5 61.5(9) 2_656 2_656
B4 C1 B5 93.2(8) . 2_656
B4 C1 B5 58.5(9) 2_656 2_656
B5 C1 B5 121.3(10) . 2_656
O1 C2 O1 129.0(7) 2_656 .
O1 C2 C1 115.5(3) 2_656 .
O1 C2 C1 115.5(3) . .
C4 C3 B10 117.7(7) . .
C4 C3 B10 117.7(7) . 6_565
B10 C3 B10 37.8(14) . 6_565
C4 C3 B9 118.6(6) . .
B10 C3 B9 62.3(9) . .
B10 C3 B9 95.9(11) 6_565 .
C4 C3 B9 118.6(6) . 6_565
B10 C3 B9 95.9(10) . 6_565
B10 C3 B9 62.3(9) 6_565 6_565
B9 C3 B9 122.5(12) . 6_565
C4 C3 B8 118.6(6) . 6_565
B10 C3 B8 122.9(8) . 6_565
B10 C3 B8 115.5(8) 6_565 6_565
B9 C3 B8 83.0(9) . 6_565
B9 C3 B8 65.0(8) 6_565 6_565
C4 C3 B8 118.6(6) . .
B10 C3 B8 115.5(8) . .
B10 C3 B8 122.9(8) 6_565 .
B9 C3 B8 65.0(8) . .
B9 C3 B8 83.0(9) 6_565 .
B8 C3 B8 19.9(8) 6_565 .
C4 C3 B6 118.1(7) . 6_565
B10 C3 B6 24.3(7) . 6_565
B10 C3 B6 61.3(12) 6_565 6_565
B9 C3 B6 38.8(9) . 6_565
B9 C3 B6 112.8(11) 6_565 6_565
B8 C3 B6 112.9(9) 6_565 6_565
B8 C3 B6 99.1(8) . 6_565
C4 C3 B6 118.1(7) . .
B10 C3 B6 61.3(12) . .
B10 C3 B6 24.3(7) 6_565 .
B9 C3 B6 112.8(11) . .
B9 C3 B6 38.8(9) 6_565 .
B8 C3 B6 99.1(8) 6_565 .
B8 C3 B6 112.9(9) . .
B6 C3 B6 83.5(14) 6_565 .
C4 C3 B7 117.7(6) . .
B10 C3 B7 113.0(9) . .
B10 C3 B7 83.8(9) 6_565 .
B9 C3 B7 115.5(9) . .
B9 C3 B7 23.0(6) 6_565 .
B8 C3 B7 43.1(8) 6_565 .
B8 C3 B7 62.3(8) . .
B6 C3 B7 123.1(9) 6_565 .
B6 C3 B7 61.3(9) . .
C4 C3 B7 117.7(6) . 6_565
B10 C3 B7 83.8(9) . 6_565
B10 C3 B7 113.0(9) 6_565 6_565
B9 C3 B7 23.0(6) . 6_565
B9 C3 B7 115.5(9) 6_565 6_565
B8 C3 B7 62.3(8) 6_565 6_565
B8 C3 B7 43.1(8) . 6_565
B6 C3 B7 61.3(9) 6_565 6_565
B6 C3 B7 123.1(9) . 6_565
B7 C3 B7 100.8(14) . 6_565
O3 C4 O2 127.4(7) . .
O3 C4 C3 116.7(6) . .
O2 C4 C3 115.9(6) . .
O4 O4 Cu1 81.13(19) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.946(5) .
Cu1 O3 1.951(6) 5_666
Cu1 O1 1.958(4) 6_565
Cu1 O1 1.958(4) .
Cu1 O4 2.080(7) .
Cu1 O4 2.080(7) 6_565
Cu1 Cu1 2.696(2) 5_666
O1 C2 1.240(5) .
O2 C4 1.254(9) .
O3 C4 1.241(9) .
O3 Cu1 1.951(6) 5_666
B1 C1 1.707(14) .
B1 B3 1.771(17) 5_676
B1 B5 1.77(2) .
B1 B4 1.80(2) 5_676
B1 B2 1.81(2) .
B2 C1 1.678(13) .
B2 B4 1.721(17) 5_676
B2 B5 1.725(18) 5_676
B2 B3 1.77(2) .
B3 C1 1.703(14) .
B3 B5 1.744(18) 5_676
B3 B1 1.771(17) 5_676
B3 B4 1.87(2) .
B4 B5 1.70(2) .
B4 B2 1.721(17) 5_676
B4 C1 1.739(13) .
B4 B1 1.80(2) 5_676
B5 B2 1.725(18) 5_676
B5 B3 1.744(18) 5_676
B5 C1 1.748(13) .
B6 B9 1.11(3) 6_565
B6 B10 1.71(3) .
B6 C3 1.675(16) .
B6 B7 1.73(2) .
B6 B8 1.77(2) 5_667
B7 C3 1.715(16) .
B7 B9 1.71(2) 5_667
B7 B8 1.76(2) .
B7 B10 1.81(3) 5_667
B8 C3 1.688(13) .
B8 B10 1.710(19) 5_667
B8 B6 1.77(2) 5_667
B8 B9 1.80(2) .
B9 C3 1.671(17) .
B9 B7 1.71(2) 5_667
B9 B10 1.74(2) .
B9 B6 1.78(3) 5_667
B10 C3 1.688(17) .
B10 B8 1.710(19) 5_667
B10 B7 1.81(3) 5_667
C1 C2 1.530(9) .
C1 B2 1.678(13) 2_656
C1 B3 1.703(14) 2_656
C1 B1 1.707(14) 2_656
C1 B4 1.739(13) 2_656
C1 B5 1.748(13) 2_656
C2 O1 1.240(5) 2_656
C3 C4 1.514(10) .
C3 B10 1.688(17) 6_565
C3 B9 1.671(17) 6_565
C3 B8 1.688(13) 6_565
C3 B6 1.675(16) 6_565
C3 B7 1.715(16) 6_565
O4 O4 0.642(14) 6_565
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 0.338 -0.022 0.022 1312 394 ' '
