#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/98/7109808.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_7109808
loop_
_publ_author_name
'Anna S. Degtyarenko'
'Eduard B. Rusanov'
'Antonio Bauza'
'Antonio Frontera'
'Harald Krautscheid'
'Alexander N. Chernega'
'Andriy A. Mokhire'
'Konstantin V. Domasevitch'
_publ_section_title
;
 Self-assembly cavitand precisely recognizing hexafluorosilicate: a
 concerted action of two coordination and twelve CHF bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              9018
_journal_paper_doi               10.1039/c3cc45271a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C58 H48 Cu2 F6 Ge0.07 N16 O2 Si0.93, F6 Ge0.33 Si0.67, 3(C H4 O)'
_chemical_formula_sum            'C61 H60 Cu2 F12 Ge0.4 N16 O5 Si1.6'
_chemical_formula_weight         1526.31
_chemical_name_systematic
;
μ-[Hexafluorosilicato/Hexafluorogermanate 0.93:0.07]-
tetrakis[μ-1,3-bis(pyridazin-4-yl)benzene-
κ²N²:N^2'^]-dimethanol-dicopper(II) 
Hexafluorosilicate/Hexafluorogermanate 0.67:0.33, 
solvate with 3 methanol
;
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1776(8)
_cell_length_b                   17.1776(8)
_cell_length_c                   20.715(2)
_cell_measurement_reflns_used    15148
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      5.14
_cell_volume                     6112.4(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15148
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3117
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0407
_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)+(0.0414P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2031
_reflns_number_total             3195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45271a.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6112.5(8)
_cod_original_formula_sum        'C61 H60 Cu2 F12 Ge0.40 N16 O5 Si1.60'
_cod_database_code               7109808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+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
Cu1 Cu 0.64212(3) 0.17683(2) 0.0000 0.03612(18) Uani 1 2 d S
Si1 Si 0.5000 0.0000 0.0000 0.0163(5) Uani 0.932(4) 4 d SP
Ge1 Ge 0.5000 0.0000 0.0000 0.0163(5) Uani 0.068(4) 4 d SP
Si2 Si 0.0000 0.0000 0.24655(5) 0.0189(4) Uani 0.666(4) 4 d SP
Ge2 Ge 0.0000 0.0000 0.24655(5) 0.0189(4) Uani 0.334(4) 4 d SP
F1 F 0.56262(10) 0.07548(10) 0.0000 0.0262(5) Uani 1 2 d S
F2 F 0.42454(10) 0.06216(10) 0.0000 0.0246(5) Uani 1 2 d S
F3 F 0.5000 0.0000 0.08192(10) 0.0254(5) Uani 1 2 d S
F4 F 0.0000 0.0000 0.33001(15) 0.0256(7) Uani 1 4 d S
F5 F 0.07718(8) 0.06431(7) 0.24694(8) 0.0294(4) Uani 1 1 d .
F6 F 0.0000 0.0000 0.16354(16) 0.0379(8) Uani 1 4 d S
N1 N 0.56799(13) 0.22321(12) 0.06848(13) 0.0378(7) Uani 1 1 d .
N2 N 0.57771(15) 0.30027(13) 0.07776(15) 0.0505(8) Uani 1 1 d .
N3 N 0.29408(12) -0.11555(13) 0.06912(14) 0.0373(7) Uani 1 1 d .
N4 N 0.22138(14) -0.14222(15) 0.07947(15) 0.0501(8) Uani 1 1 d .
C1 C 0.51075(16) 0.18561(16) 0.09817(16) 0.0363(8) Uani 1 1 d .
H1 H 0.5071 0.1309 0.0920 0.044 Uiso 1 1 calc R
C2 C 0.45561(17) 0.22129(16) 0.13793(15) 0.0389(8) Uani 1 1 d .
C3 C 0.4665(2) 0.30013(18) 0.14653(18) 0.0545(10) Uani 1 1 d .
H3 H 0.4321 0.3294 0.1730 0.065 Uiso 1 1 calc R
C4 C 0.5279(2) 0.33545(19) 0.1161(2) 0.0579(11) Uani 1 1 d .
H4 H 0.5350 0.3896 0.1232 0.070 Uiso 1 1 calc R
C5 C 0.31817(16) -0.05071(16) 0.09756(15) 0.0363(8) Uani 1 1 d .
H5 H 0.3703 -0.0346 0.0902 0.044 Uiso 1 1 calc R
C6 C 0.27135(16) -0.00425(17) 0.13797(16) 0.0387(8) Uani 1 1 d .
C7 C 0.19727(17) -0.0316(2) 0.14796(18) 0.0511(10) Uani 1 1 d .
H7 H 0.1617 -0.0042 0.1747 0.061 Uiso 1 1 calc R
C8 C 0.17604(18) -0.1002(2) 0.1180(2) 0.0593(11) Uani 1 1 d .
H8 H 0.1248 -0.1189 0.1256 0.071 Uiso 1 1 calc R
C9 C 0.39170(17) 0.17642(18) 0.16860(16) 0.0403(8) Uani 1 1 d .
C10 C 0.36265(15) 0.10861(17) 0.13979(15) 0.0359(7) Uani 1 1 d .
H10 H 0.3848 0.0906 0.1005 0.043 Uiso 1 1 calc R
C11 C 0.30153(16) 0.06719(18) 0.16799(16) 0.0412(8) Uani 1 1 d .
C12 C 0.2703(2) 0.0955(2) 0.22636(17) 0.0569(10) Uani 1 1 d .
H12 H 0.2285 0.0684 0.2462 0.068 Uiso 1 1 calc R
C13 C 0.2994(2) 0.1619(3) 0.25535(18) 0.0687(12) Uani 1 1 d .
H13 H 0.2780 0.1798 0.2950 0.082 Uiso 1 1 calc R
C14 C 0.3593(2) 0.2019(2) 0.22649(18) 0.0573(10) Uani 1 1 d .
H14 H 0.3789 0.2477 0.2464 0.069 Uiso 1 1 calc R
O1 O 0.7265(2) 0.2720(2) 0.0296(2) 0.0479(12) Uani 0.50 1 d P
H1O H 0.7038 0.2937 0.0613 0.072 Uiso 0.50 1 d PR
C15 C 0.7576(3) 0.3280(3) 0.0000 0.0750(19) Uani 1 2 d S
H15A H 0.7901 0.3567 0.0293 0.112 Uiso 0.50 1 d PR
H15B H 0.7887 0.3081 -0.0348 0.112 Uiso 0.50 1 d PR
H15C H 0.7181 0.3618 -0.0170 0.112 Uiso 0.50 1 d PR
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
N1 Cu1 N1 86.72(13) 10 .
N1 Cu1 N3 171.41(9) 10 2_655
N1 Cu1 N3 92.70(9) . 2_655
N1 Cu1 N3 92.70(9) 10 9_655
N1 Cu1 N3 171.41(9) . 9_655
N3 Cu1 N3 86.60(13) 2_655 9_655
N1 Cu1 F1 85.58(7) 10 .
N1 Cu1 F1 85.58(7) . .
N3 Cu1 F1 85.83(7) 2_655 .
N3 Cu1 F1 85.83(7) 9_655 .
N1 Cu1 O1 107.56(12) 10 .
N1 Cu1 O1 86.00(12) . .
N3 Cu1 O1 80.92(12) 2_655 .
N3 Cu1 O1 102.32(12) 9_655 .
F1 Cu1 O1 163.93(11) . .
N1 Cu1 O1 86.00(12) 10 10
N1 Cu1 O1 107.56(12) . 10
N3 Cu1 O1 102.32(12) 2_655 10
N3 Cu1 O1 80.92(12) 9_655 10
F1 Cu1 O1 163.93(11) . 10
F2 Si1 F2 180.0 9_655 .
F2 Si1 F1 90.20(9) 9_655 9_655
F2 Si1 F1 89.80(9) . 9_655
F2 Si1 F1 89.80(9) 9_655 .
F2 Si1 F1 90.20(9) . .
F1 Si1 F1 180.0 9_655 .
F2 Si1 F3 90.0 9_655 9_655
F2 Si1 F3 90.0 . 9_655
F1 Si1 F3 90.0 9_655 9_655
F1 Si1 F3 90.0 . 9_655
F2 Si1 F3 90.0 9_655 .
F2 Si1 F3 90.0 . .
F1 Si1 F3 90.0 9_655 .
F1 Si1 F3 90.0 . .
F3 Si1 F3 180.0 9_655 .
F6 Si2 F5 90.26(6) . .
F6 Si2 F5 90.26(6) . 3
F5 Si2 F5 90.0 . 3
F6 Si2 F5 90.26(6) . 2
F5 Si2 F5 179.47(13) . 2
F5 Si2 F5 90.0 3 2
F6 Si2 F5 90.26(6) . 4
F5 Si2 F5 90.0 . 4
F5 Si2 F5 179.47(13) 3 4
F5 Si2 F5 90.0 2 4
F6 Si2 F4 180.0 . .
F5 Si2 F4 89.74(6) . .
F5 Si2 F4 89.74(6) 3 .
F5 Si2 F4 89.74(6) 2 .
F5 Si2 F4 89.74(6) 4 .
Si1 F1 Cu1 178.44(11) . .
C1 N1 N2 120.2(3) . .
C1 N1 Cu1 125.94(17) . .
N2 N1 Cu1 113.6(2) . .
C4 N2 N1 117.2(3) . .
C5 N3 N4 120.3(3) . .
C5 N3 Cu1 124.35(18) . 9_655
N4 N3 Cu1 115.1(2) . 9_655
C8 N4 N3 117.0(3) . .
N1 C1 C2 124.2(3) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 114.6(3) . .
C3 C2 C9 123.7(3) . .
C1 C2 C9 121.7(3) . .
C4 C3 C2 118.6(3) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
N2 C4 C3 125.1(3) . .
N2 C4 H4 117.4 . .
C3 C4 H4 117.4 . .
N3 C5 C6 124.2(3) . .
N3 C5 H5 117.9 . .
C6 C5 H5 117.9 . .
C7 C6 C5 115.1(3) . .
C7 C6 C11 123.3(3) . .
C5 C6 C11 121.5(3) . .
C6 C7 C8 118.0(3) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
N4 C8 C7 125.4(3) . .
N4 C8 H8 117.3 . .
C7 C8 H8 117.3 . .
C14 C9 C10 119.0(3) . .
C14 C9 C2 120.1(3) . .
C10 C9 C2 120.9(3) . .
C11 C10 C9 120.9(3) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 118.0(3) . .
C10 C11 C6 120.9(3) . .
C12 C11 C6 121.1(3) . .
C13 C12 C11 121.4(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C9 121.1(4) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
C15 O1 Cu1 133.5(3) . .
C15 O1 H1O 103.6 . .
Cu1 O1 H1O 103.4 . .
O1 C15 H15A 109.3 . .
O1 C15 H15B 109.2 . .
H15A C15 H15B 109.5 . .
O1 C15 H15C 109.9 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.066(3) 10
Cu1 N1 2.066(3) .
Cu1 N3 2.088(3) 2_655
Cu1 N3 2.088(3) 9_655
Cu1 F1 2.2127(17) .
Cu1 O1 2.270(3) .
Cu1 O1 2.270(3) 10
Si1 F2 1.6793(17) 9_655
Si1 F2 1.6793(17) .
Si1 F1 1.6846(17) 9_655
Si1 F1 1.6846(17) .
Si1 F3 1.697(2) 9_655
Si1 F3 1.697(2) .
Si2 F6 1.720(3) .
Si2 F5 1.7258(13) .
Si2 F5 1.7258(13) 3
Si2 F5 1.7258(13) 2
Si2 F5 1.7258(13) 4
Si2 F4 1.729(3) .
N1 C1 1.328(4) .
N1 N2 1.348(3) .
N2 C4 1.314(4) .
N3 C5 1.326(4) .
N3 N4 1.347(3) .
N3 Cu1 2.088(3) 9_655
N4 C8 1.328(4) .
C1 C2 1.397(4) .
C1 H1 0.9500 .
C2 C3 1.379(4) .
C2 C9 1.484(4) .
C3 C4 1.371(5) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.409(4) .
C5 H5 0.9500 .
C6 C7 1.372(4) .
C6 C11 1.470(4) .
C7 C8 1.380(5) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.393(4) .
C9 C10 1.401(4) .
C10 C11 1.396(4) .
C10 H10 0.9500 .
C11 C12 1.409(4) .
C12 C13 1.382(5) .
C12 H12 0.9500 .
C13 C14 1.374(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
O1 O1 1.228(9) 10
O1 C15 1.261(5) .
O1 H1O 0.8500 .
C15 O1 1.261(5) 10
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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_4
N1 Cu1 N1 C1 95.9(2) 10 .
N3 Cu1 N1 C1 -75.5(2) 2_655 .
F1 Cu1 N1 C1 10.1(2) . .
O1 Cu1 N1 C1 -156.2(3) . .
O1 Cu1 N1 C1 -179.4(2) 10 .
N1 Cu1 N1 N2 -78.6(2) 10 .
N3 Cu1 N1 N2 110.0(2) 2_655 .
F1 Cu1 N1 N2 -164.37(19) . .
O1 Cu1 N1 N2 29.3(2) . .
O1 Cu1 N1 N2 6.2(2) 10 .
C1 N1 N2 C4 -1.0(4) . .
Cu1 N1 N2 C4 173.8(2) . .
C5 N3 N4 C8 1.0(4) . .
Cu1 N3 N4 C8 -173.2(2) 9_655 .
N2 N1 C1 C2 2.7(5) . .
Cu1 N1 C1 C2 -171.4(2) . .
N1 C1 C2 C3 -2.3(5) . .
N1 C1 C2 C9 178.5(3) . .
C1 C2 C3 C4 0.4(5) . .
C9 C2 C3 C4 179.6(3) . .
N1 N2 C4 C3 -0.9(5) . .
C2 C3 C4 N2 1.2(6) . .
N4 N3 C5 C6 -2.0(5) . .
Cu1 N3 C5 C6 171.7(2) 9_655 .
N3 C5 C6 C7 1.5(5) . .
N3 C5 C6 C11 -179.9(3) . .
C5 C6 C7 C8 -0.3(5) . .
C11 C6 C7 C8 -178.8(3) . .
N3 N4 C8 C7 0.2(5) . .
C6 C7 C8 N4 -0.6(5) . .
C3 C2 C9 C14 -26.6(5) . .
C1 C2 C9 C14 152.5(3) . .
C3 C2 C9 C10 152.9(3) . .
C1 C2 C9 C10 -28.0(4) . .
C14 C9 C10 C11 0.7(4) . .
C2 C9 C10 C11 -178.8(3) . .
C9 C10 C11 C12 -0.3(4) . .
C9 C10 C11 C6 -179.6(3) . .
C7 C6 C11 C10 -155.6(3) . .
C5 C6 C11 C10 25.9(4) . .
C7 C6 C11 C12 25.1(5) . .
C5 C6 C11 C12 -153.4(3) . .
C10 C11 C12 C13 -0.4(5) . .
C6 C11 C12 C13 178.9(3) . .
C11 C12 C13 C14 0.8(5) . .
C12 C13 C14 C9 -0.4(5) . .
C10 C9 C14 C13 -0.3(5) . .
C2 C9 C14 C13 179.1(3) . .
N1 Cu1 O1 O1 -48.77(7) 10 10
N1 Cu1 O1 O1 -134.05(7) . 10
N3 Cu1 O1 O1 132.57(7) 2_655 10
N3 Cu1 O1 O1 48.10(7) 9_655 10
F1 Cu1 O1 O1 167.4(4) . 10
N1 Cu1 O1 C15 -33.6(5) 10 .
N1 Cu1 O1 C15 -118.9(5) . .
N3 Cu1 O1 C15 147.7(5) 2_655 .
N3 Cu1 O1 C15 63.3(5) 9_655 .
F1 Cu1 O1 C15 -177.4(4) . .
O1 Cu1 O1 C15 15.2(5) 10 .
Cu1 O1 C15 O1 -16.8(5) . 10
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 0.000 200 61 '3 CH3OH'
2 0.000 0.000 0.500 64 14 CH3OH
3 0.000 0.500 0.250 70 19 CH3OH
4 0.000 0.500 0.750 70 19 CH3OH
5 0.500 0.500 0.500 200 61 '3 CH3OH'
6 0.500 0.500 0.000 64 14 CH3OH
7 0.500 0.000 0.250 70 19 CH3OH
8 0.500 0.000 0.750 70 19 CH3OH
