#------------------------------------------------------------------------------
#$Date: 2018-08-07 14:09:05 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119388.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_7119388
loop_
_publ_author_name
'Naeem, Ayesha'
'Ting, Valeska P.'
'Hintermair, Ulrich'
'Tian, Mi'
'Telford, Richard'
'Halim, Saaiba'
'Nowell, Harriott'
'Hołyńska, Małgorzata'
'Teat, Simon J.'
'Scowen, Ian J.'
'Nayak, Sanjit'
_publ_section_title
;
 Mixed-linker approach in designing porous zirconium-based metal--organic
 frameworks with high hydrogen storage capacity
;
_journal_issue                   50
_journal_name_full               'Chemical Communications'
_journal_page_first              7826
_journal_page_last               7829
_journal_paper_doi               10.1039/c6cc03787a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C96 H80 O32 Zr6'
_chemical_formula_sum            'C96 H80 O32 Zr6'
_chemical_formula_weight         2292.92
_chemical_name_systematic        UBMOF-9
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.9410(10)
_cell_length_b                   29.9410(10)
_cell_length_c                   29.9410(10)
_cell_measurement_reflns_used    79732
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.10
_cell_volume                     26841.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            79732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0549
_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)+(0.1100P)²+71.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                1687
_reflns_number_total             1785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03787a2.cif
_cod_data_source_block           ubmof-9
_cod_original_sg_symbol_Hall     '-F 4 2 3 '
_cod_database_code               7119388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1/2'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1/2'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1/2'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1/2'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1/2'
'y+1/2, z, x+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, z, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y'
'y+1/2, z+1/2, x'
'-z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, x'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y+1/2'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y+1/2'
'z, -x+1/2, y+1/2'
'x, z+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y+1/2'
'z+1/2, -x, y+1/2'
'x+1/2, z, y+1/2'
'-y+1/2, -z, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'y+1/2, -z, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y'
'-y+1/2, -z+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, x'
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
Zr1 Zr 0.082539(13) 0.5000 0.0000 0.0326(2) Uani 1 8 d S . .
O1 O 0.11922(10) 0.43605(12) 0.0000 0.0861(10) Uani 1 2 d S . .
O3 O 0.04086(13) 0.45914(13) 0.04086(13) 0.082(2) Uani 1 6 d S . .
C1 C 0.10471(12) 0.39529(12) 0.0000 0.096(2) Uani 1 4 d SD . .
C2 C 0.1395(2) 0.3605(2) 0.0000 0.231(4) Uani 1 4 d SD . .
C3 C 0.1249(3) 0.3138(3) 0.0000 0.231(4) Uani 1 2 d SD . .
H3 H 0.0944 0.3063 0.0000 0.277 Uiso 1 2 calc SR . .
C4 C 0.1583(3) 0.2806(3) 0.0000 0.231(4) Uani 1 2 d SD . .
H4 H 0.1506 0.2501 0.0000 0.277 Uiso 1 2 calc SR . .
C5 C 0.2056(2) 0.2944(2) 0.0000 0.231(4) Uani 1 4 d SD . .
C6 C 0.2305(4) 0.2499(5) 0.0000(18) 0.231(4) Uani 0.50 2 d SPD . -1
H6 H 0.2134 0.2228 0.0000 0.277 Uiso 0.50 2 d SPR . -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0080 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0130 0.0070 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Zr Zr -1.7860 0.6590 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
O3 Zr1 O3 69.99(18) 99 172
O3 Zr1 O3 108.4(4) 99 74
O3 Zr1 O3 69.99(18) 172 74
O3 Zr1 O3 69.99(18) 99 .
O3 Zr1 O3 108.4(4) 172 .
O3 Zr1 O3 69.99(18) 74 .
O3 Zr1 O1 142.05(4) 99 130
O3 Zr1 O1 142.05(4) 172 130
O3 Zr1 O1 78.08(16) 74 130
O3 Zr1 O1 78.08(16) . 130
O3 Zr1 O1 142.05(4) 99 5_565
O3 Zr1 O1 78.08(16) 172 5_565
O3 Zr1 O1 78.08(16) 74 5_565
O3 Zr1 O1 142.05(4) . 5_565
O1 Zr1 O1 75.67(9) 130 5_565
O3 Zr1 O1 78.08(16) 99 36_554
O3 Zr1 O1 78.08(16) 172 36_554
O3 Zr1 O1 142.05(4) 74 36_554
O3 Zr1 O1 142.05(4) . 36_554
O1 Zr1 O1 120.3(2) 130 36_554
O1 Zr1 O1 75.67(9) 5_565 36_554
O3 Zr1 O1 78.08(16) 99 .
O3 Zr1 O1 142.05(4) 172 .
O3 Zr1 O1 142.05(4) 74 .
O3 Zr1 O1 78.08(16) . .
O1 Zr1 O1 75.67(9) 130 .
O1 Zr1 O1 120.3(2) 5_565 .
O1 Zr1 O1 75.67(9) 36_554 .
O3 Zr1 Zr1 35.00(9) 99 170_455
O3 Zr1 Zr1 89.54(15) 172 170_455
O3 Zr1 Zr1 89.54(15) 74 170_455
O3 Zr1 Zr1 35.00(9) . 170_455
O1 Zr1 Zr1 110.60(6) 130 170_455
O1 Zr1 Zr1 164.84(10) 5_565 170_455
O1 Zr1 Zr1 110.60(6) 36_554 170_455
O1 Zr1 Zr1 74.84(10) . 170_455
O3 Zr1 Zr1 35.00(9) 99 185
O3 Zr1 Zr1 35.00(9) 172 185
O3 Zr1 Zr1 89.54(15) 74 185
O3 Zr1 Zr1 89.54(15) . 185
O1 Zr1 Zr1 164.84(10) 130 185
O1 Zr1 Zr1 110.60(6) 5_565 185
O1 Zr1 Zr1 74.83(10) 36_554 185
O1 Zr1 Zr1 110.60(6) . 185
Zr1 Zr1 Zr1 60.0 170_455 185
O3 Zr1 Zr1 89.54(15) 99 74
O3 Zr1 Zr1 35.00(9) 172 74
O3 Zr1 Zr1 35.00(9) 74 74
O3 Zr1 Zr1 89.54(15) . 74
O1 Zr1 Zr1 110.60(6) 130 74
O1 Zr1 Zr1 74.83(10) 5_565 74
O1 Zr1 Zr1 110.60(6) 36_554 74
O1 Zr1 Zr1 164.84(10) . 74
Zr1 Zr1 Zr1 90.0 170_455 74
Zr1 Zr1 Zr1 60.0 185 74
O3 Zr1 Zr1 89.54(15) 99 89_455
O3 Zr1 Zr1 89.54(15) 172 89_455
O3 Zr1 Zr1 35.00(9) 74 89_455
O3 Zr1 Zr1 35.00(9) . 89_455
O1 Zr1 Zr1 74.83(10) 130 89_455
O1 Zr1 Zr1 110.60(6) 5_565 89_455
O1 Zr1 Zr1 164.84(10) 36_554 89_455
O1 Zr1 Zr1 110.60(6) . 89_455
Zr1 Zr1 Zr1 60.0 170_455 89_455
Zr1 Zr1 Zr1 90.0 185 89_455
Zr1 Zr1 Zr1 60.0 74 89_455
C1 O1 Zr1 130.6(3) . .
Zr1 O3 Zr1 110.00(17) . 170_455
Zr1 O3 Zr1 110.00(17) . 89_455
Zr1 O3 Zr1 110.00(17) 170_455 89_455
O1 C1 O1 129.2(5) 174 .
O1 C1 C2 115.4(2) 174 .
O1 C1 C2 115.4(2) . .
C3 C2 C3 124.8(9) . 174
C3 C2 C1 117.6(4) . .
C3 C2 C1 117.6(4) 174 .
C4 C3 C2 117.4(9) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C3 C4 C5 118.8(9) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C4 C5 C4 122.8(8) 174 .
C4 C5 C6 134.4(8) 174 .
C4 C5 C6 102.9(7) . .
C4 C5 C6 102.9(7) 174 174
C4 C5 C6 134.4(8) . 174
C6 C5 C6 31.5(13) . 174
C6 C6 C5 119(2) 169 .
C6 C6 H6 122.7 169 .
C5 C6 H6 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O3 2.133(2) 99
Zr1 O3 2.133(2) 172
Zr1 O3 2.133(2) 74
Zr1 O3 2.133(2) .
Zr1 O1 2.207(3) 130
Zr1 O1 2.207(3) 5_565
Zr1 O1 2.207(3) 36_554
Zr1 O1 2.207(3) .
Zr1 Zr1 3.4950(5) 170_455
Zr1 Zr1 3.4950(5) 185
Zr1 Zr1 3.4950(5) 74
Zr1 Zr1 3.4950(5) 89_455
O1 C1 1.296(4) .
O3 Zr1 2.133(2) 170_455
O3 Zr1 2.133(2) 89_455
C1 O1 1.295(4) 174
C1 C2 1.473(9) .
C2 C3 1.465(10) .
C2 C3 1.465(10) 174
C3 C4 1.412(8) .
C3 H3 0.9400 .
C4 C5 1.474(10) .
C4 H4 0.9400 .
C5 C4 1.474(10) 174
C5 C6 1.529(13) .
C5 C6 1.529(13) 174
C6 C6 1.17(2) 169
C6 H6 0.9601 .
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
O3 Zr1 O1 C1 -35.88(11) 99 . . .
O3 Zr1 O1 C1 -68.8(3) 172 . . .
O3 Zr1 O1 C1 68.8(3) 74 . . .
O3 Zr1 O1 C1 35.89(11) . . . .
O1 Zr1 O1 C1 116.45(7) 130 . . .
O1 Zr1 O1 C1 180.0 5_565 . . .
O1 Zr1 O1 C1 -116.45(7) 36_554 . . .
Zr1 Zr1 O1 C1 0.0 170_455 . . .
Zr1 Zr1 O1 C1 -49.06(3) 185 . . .
Zr1 Zr1 O1 C1 0.0 74 . . .
Zr1 Zr1 O1 C1 49.06(3) 89_455 . . .
O3 Zr1 O3 Zr1 1.0(3) 99 . . 170_455
O3 Zr1 O3 Zr1 60.7(2) 172 . . 170_455
O3 Zr1 O3 Zr1 120.33(11) 74 . . 170_455
O1 Zr1 O3 Zr1 -158.2(3) 130 . . 170_455
O1 Zr1 O3 Zr1 154.83(15) 5_565 . . 170_455
O1 Zr1 O3 Zr1 -33.5(5) 36_554 . . 170_455
O1 Zr1 O3 Zr1 -80.5(2) . . . 170_455
Zr1 Zr1 O3 Zr1 30.7(2) 185 . . 170_455
Zr1 Zr1 O3 Zr1 90.7(2) 74 . . 170_455
Zr1 Zr1 O3 Zr1 121.3(4) 89_455 . . 170_455
O3 Zr1 O3 Zr1 -120.33(11) 99 . . 89_455
O3 Zr1 O3 Zr1 -60.7(2) 172 . . 89_455
O3 Zr1 O3 Zr1 -1.0(3) 74 . . 89_455
O1 Zr1 O3 Zr1 80.5(2) 130 . . 89_455
O1 Zr1 O3 Zr1 33.5(5) 5_565 . . 89_455
O1 Zr1 O3 Zr1 -154.83(15) 36_554 . . 89_455
O1 Zr1 O3 Zr1 158.2(3) . . . 89_455
Zr1 Zr1 O3 Zr1 -121.3(4) 170_455 . . 89_455
Zr1 Zr1 O3 Zr1 -90.7(2) 185 . . 89_455
Zr1 Zr1 O3 Zr1 -30.7(2) 74 . . 89_455
Zr1 O1 C1 O1 0.0 . . . 174
Zr1 O1 C1 C2 180.0 . . . .
O1 C1 C2 C3 0.0 174 . . .
O1 C1 C2 C3 180.0 . . . .
O1 C1 C2 C3 180.0 174 . . 174
O1 C1 C2 C3 0.0 . . . 174
C3 C2 C3 C4 0.0 174 . . .
C1 C2 C3 C4 180.0 . . . .
C2 C3 C4 C5 0.0 . . . .
C3 C4 C5 C4 0.0 . . . 174
C3 C4 C5 C6 180(2) . . . .
C3 C4 C5 C6 180(3) . . . 174
C4 C5 C6 C6 0(9) 174 . . 169
C4 C5 C6 C6 180(7) . . . 169
C6 C5 C6 C6 0(8) 174 . . 169
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 -0.003 -0.006 -0.003 20132 4589 ' '
