#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:14:17 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185190 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/54/7225427.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_7225427
loop_
_publ_author_name
'Yang, Bo'
'Gao, Zhong-Zheng'
'Lu, Ji-Hong'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
'Prior, Timothy J.'
'Redshaw, Carl'
'Wei, Gang'
'Xiao, Xin'
_publ_section_title
;
 Interaction of a symmetrical
 α,α′,δ,δ′-tetramethyl-cucurbit[6]uril with Ln3+:
 potential applications for isolation of lanthanides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/C6CE00134C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H44 Cl3 N24 O20 Tb'
_chemical_formula_weight         1446.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.094(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.443(5)
_cell_length_b                   12.472(2)
_cell_length_c                   14.880(3)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.16
_cell_volume                     3771.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10163
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+17.8902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3498
_reflns_number_total             3547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00134c2.cif
_cod_data_source_block           9pp
_cod_depositor_comments
'Adding full bibliography for 7225407--7225427.cif.'
_cod_original_cell_volume        3772.1(13)
_cod_database_code               7225427
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.776
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.4389(8) 1.0000 0.4999(11) 0.0795(12) Uiso 0.2157(16) 2 d S U P . .
Cl2 Cl 0.8178(3) 0.5316(4) 0.8942(4) 0.0795(12) Uiso 0.3839(8) 1 d . U P . .
Cl3 Cl 0.9812(4) 0.6956(7) 0.9819(6) 0.0795(12) Uiso 0.2583(8) 1 d . U P . .
Tb1 Tb 1.0000 1.0000 0.5000 0.0283(2) Uani 1 4 d S T P . .
N1 N 0.2748(2) 0.9018(3) 0.4169(3) 0.0340(9) Uani 1 1 d . . . . .
N2 N 0.3207(2) 0.9021(3) 0.5814(3) 0.0341(9) Uani 1 1 d . . . . .
N3 N 0.4235(2) 0.9028(3) 0.7305(3) 0.0352(9) Uani 1 1 d . . . . .
N4 N 0.5321(2) 0.9023(3) 0.8070(3) 0.0347(9) Uani 1 1 d . . . . .
N5 N 0.6398(2) 0.9025(3) 0.8081(3) 0.0357(9) Uani 1 1 d . . . . .
N6 N 0.7054(2) 0.9025(3) 0.7315(3) 0.0356(10) Uani 1 1 d . . . . .
O1 O 0.3370(2) 0.7574(3) 0.4995(3) 0.0458(10) Uani 1 1 d . . . . .
O2 O 0.4795(2) 0.7558(4) 0.7140(4) 0.0614(13) Uani 1 1 d . . . . .
O3 O 0.6387(3) 0.7570(4) 0.7130(4) 0.0599(12) Uani 1 1 d . . . . .
O4 O 0.9084(4) 0.9308(7) 0.3629(7) 0.059(2) Uani 0.5 1 d . . P A 1
O6 O 0.9534(4) 0.8539(7) 0.5510(7) 0.052(2) Uani 0.5 1 d . . P B 1
O5 O 0.9244(4) 0.8551(7) 0.4515(7) 0.054(2) Uani 0.5 1 d . . P A 2
O7 O 0.9901(5) 0.9324(6) 0.6424(7) 0.057(2) Uani 0.5 1 d . . P A 2
C1 C 0.3139(2) 0.8459(4) 0.4990(4) 0.0332(11) Uani 1 1 d . . . . .
C2 C 0.2813(3) 1.0000 0.5582(5) 0.0291(14) Uani 1 2 d S T P . .
C3 C 0.2485(3) 1.0000 0.4401(5) 0.0304(14) Uani 1 2 d S T P . .
C4 C 0.3577(3) 0.8594(4) 0.6802(4) 0.0381(12) Uani 1 1 d . . . . .
H4A H 0.3338 0.8740 0.7199 0.046 Uiso 1 1 calc R U . . .
H4B H 0.3608 0.7822 0.6756 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4786(3) 0.8453(4) 0.7472(4) 0.0376(11) Uani 1 1 d . . . . .
C6 C 0.5138(4) 1.0000 0.8428(5) 0.0311(14) Uani 1 2 d S T P . .
H6 H 0.5293 1.0000 0.9151 0.037 Uiso 1 2 calc R U P . .
C7 C 0.4384(4) 1.0000 0.7885(5) 0.0322(15) Uani 1 2 d S T P . .
H7 H 0.4182 1.0000 0.8354 0.039 Uiso 1 2 calc R U P . .
C8 C 0.5977(3) 0.8590(4) 0.8505(4) 0.0362(11) Uani 1 1 d . . . . .
H8A H 0.5953 0.7818 0.8417 0.043 Uiso 1 1 calc R U . . .
H8B H 0.6173 0.8735 0.9212 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6589(3) 0.8460(4) 0.7467(4) 0.0370(11) Uani 1 1 d . . . . .
C10 C 0.7233(3) 1.0000 0.7899(5) 0.0312(14) Uani 1 2 d S T P . .
H10 H 0.7698 1.0000 0.8369 0.037 Uiso 1 2 calc R U P . .
C11 C 0.6779(3) 1.0000 0.8433(5) 0.0307(14) Uani 1 2 d S T P . .
H11 H 0.7029 1.0000 0.9156 0.037 Uiso 1 2 calc R U P . .
C12 C 0.2572(3) 0.8591(4) 0.3189(4) 0.0375(11) Uani 1 1 d . . . . .
H12A H 0.2109 0.8730 0.2787 0.045 Uiso 1 1 calc R U . . .
H12B H 0.2632 0.7820 0.3239 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2336(4) 1.0000 0.6064(6) 0.0436(18) Uani 1 2 d S T P . .
H13A H 0.2085 1.0652 0.5898 0.065 Uiso 0.5 1 calc R U P . .
H13B H 0.2044 0.9398 0.5826 0.065 Uiso 0.5 1 calc R U P . .
H13C H 0.2578 0.9950 0.6771 0.065 Uiso 1 2 calc R U P . .
C14 C 0.1734(4) 1.0000 0.3916(7) 0.0449(19) Uani 1 2 d S T P . .
H14A H 0.1576 1.0652 0.4081 0.067 Uiso 0.5 1 calc R U P . .
H14B H 0.1579 0.9950 0.3209 0.067 Uiso 1 2 calc R U P . .
H14C H 0.1576 0.9398 0.4153 0.067 Uiso 0.5 1 calc R U P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O4 Tb1 O4 180.0 . 5_776
O4 Tb1 O4 42.9(4) . 6_575
O4 Tb1 O4 137.1(4) 5_776 6_575
O4 Tb1 O4 137.1(4) . 2_756
O4 Tb1 O4 42.9(4) 5_776 2_756
O4 Tb1 O4 180.0 6_575 2_756
O5 Tb1 O5 180.0 . 5_776
O5 Tb1 O5 99.2(5) . 6_575
O5 Tb1 O5 80.8(5) 5_776 6_575
O5 Tb1 O5 80.8(5) . 2_756
O5 Tb1 O5 99.2(5) 5_776 2_756
O5 Tb1 O5 180.0 6_575 2_756
O5 Tb1 O7 71.1(3) . .
O5 Tb1 O7 108.9(3) 5_776 .
O5 Tb1 O7 102.5(3) 6_575 .
O5 Tb1 O7 77.5(3) 2_756 .
O5 Tb1 O7 102.5(3) . 6_575
O5 Tb1 O7 77.5(3) 5_776 6_575
O5 Tb1 O7 71.1(3) 6_575 6_575
O5 Tb1 O7 108.9(3) 2_756 6_575
O7 Tb1 O7 41.5(4) . 6_575
O5 Tb1 O7 77.5(3) . 2_756
O5 Tb1 O7 102.5(3) 5_776 2_756
O5 Tb1 O7 108.9(3) 6_575 2_756
O5 Tb1 O7 71.1(3) 2_756 2_756
O7 Tb1 O7 138.5(4) . 2_756
O7 Tb1 O7 180.0 6_575 2_756
O5 Tb1 O7 108.9(3) . 5_776
O5 Tb1 O7 71.1(3) 5_776 5_776
O5 Tb1 O7 77.5(3) 6_575 5_776
O5 Tb1 O7 102.5(3) 2_756 5_776
O7 Tb1 O7 180.0 . 5_776
O7 Tb1 O7 138.5(4) 6_575 5_776
O7 Tb1 O7 41.5(4) 2_756 5_776
C1 N1 C12 121.1(4) . .
C1 N1 C3 112.9(5) . .
C12 N1 C3 125.7(5) . .
C1 N2 C4 121.4(4) . .
C1 N2 C2 113.0(5) . .
C4 N2 C2 125.2(5) . .
C5 N3 C7 111.8(5) . .
C5 N3 C4 123.1(4) . .
C7 N3 C4 123.4(5) . .
C5 N4 C8 123.4(4) . .
C5 N4 C6 111.8(5) . .
C8 N4 C6 122.9(5) . .
C9 N5 C8 123.3(4) . .
C9 N5 C11 111.8(5) . .
C8 N5 C11 123.5(5) . .
C9 N6 C12 123.3(4) . 2_656
C9 N6 C10 111.9(5) . .
C12 N6 C10 123.4(5) 2_656 .
O4 O4 Tb1 68.6(2) 6_575 .
O7 O7 Tb1 69.2(2) 6_575 .
O1 C1 N1 125.6(5) . .
O1 C1 N2 125.1(5) . .
N1 C1 N2 109.2(4) . .
N2 C2 N2 113.5(6) . 6_575
N2 C2 C13 111.4(4) . .
N2 C2 C13 111.4(4) 6_575 .
N2 C2 C3 102.2(4) . .
N2 C2 C3 102.2(4) 6_575 .
C13 C2 C3 115.6(6) . .
N1 C3 N1 113.7(6) . 6_575
N1 C3 C14 111.3(4) . .
N1 C3 C14 111.3(4) 6_575 .
N1 C3 C2 102.6(4) . .
N1 C3 C2 102.6(4) 6_575 .
C14 C3 C2 115.0(6) . .
N3 C4 N2 114.1(4) . .
O2 C5 N4 125.7(5) . .
O2 C5 N3 125.2(5) . .
N4 C5 N3 109.1(5) . .
N4 C6 N4 113.6(6) . 6_575
N4 C6 C7 103.1(4) . .
N4 C6 C7 103.1(4) 6_575 .
N3 C7 N3 114.3(6) 6_575 .
N3 C7 C6 103.8(4) 6_575 .
N3 C7 C6 103.8(4) . .
N4 C8 N5 113.4(4) . .
O3 C9 N6 125.6(5) . .
O3 C9 N5 125.3(5) . .
N6 C9 N5 109.1(5) . .
N6 C10 N6 114.1(6) . 6_575
N6 C10 C11 103.6(4) . .
N6 C10 C11 103.6(4) 6_575 .
N5 C11 N5 113.8(6) 6_575 .
N5 C11 C10 103.4(4) 6_575 .
N5 C11 C10 103.4(4) . .
N1 C12 N6 114.6(4) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2 Cl2 0.789(11) 6_565
Cl3 Cl3 0.785(15) 2_757
Tb1 O4 2.362(8) .
Tb1 O4 2.362(8) 5_776
Tb1 O4 2.362(8) 6_575
Tb1 O4 2.362(8) 2_756
Tb1 O5 2.373(8) .
Tb1 O5 2.373(8) 5_776
Tb1 O5 2.373(8) 6_575
Tb1 O5 2.373(8) 2_756
Tb1 O7 2.376(8) .
Tb1 O7 2.376(8) 6_575
Tb1 O7 2.376(8) 2_756
Tb1 O7 2.376(8) 5_776
N1 C1 1.356(7) .
N1 C12 1.441(7) .
N1 C3 1.463(5) .
N2 C1 1.364(7) .
N2 C4 1.448(7) .
N2 C2 1.461(5) .
N3 C5 1.358(7) .
N3 C7 1.443(6) .
N3 C4 1.448(7) .
N4 C5 1.353(7) .
N4 C8 1.439(6) .
N4 C6 1.456(6) .
N5 C9 1.360(7) .
N5 C8 1.445(7) .
N5 C11 1.451(6) .
N6 C9 1.355(7) .
N6 C12 1.446(7) 2_656
N6 C10 1.449(6) .
O1 C1 1.218(6) .
O2 C5 1.224(7) .
O3 C9 1.224(7) .
O4 O4 1.727(16) 6_575
O7 O7 1.686(16) 6_575
C2 N2 1.461(5) 6_575
C2 C13 1.520(10) .
C2 C3 1.592(10) .
C3 N1 1.463(6) 6_575
C3 C14 1.527(10) .
C6 N4 1.456(6) 6_575
C6 C7 1.534(10) .
C7 N3 1.443(6) 6_575
C10 N6 1.449(6) 6_575
C10 C11 1.535(10) .
C11 N5 1.451(6) 6_575
C12 N6 1.446(7) 2_656
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
C12 N1 C1 O1 -0.7(8) . .
C3 N1 C1 O1 173.3(5) . .
C12 N1 C1 N2 -177.7(4) . .
C3 N1 C1 N2 -3.7(6) . .
C4 N2 C1 O1 0.3(8) . .
C2 N2 C1 O1 -173.1(5) . .
C4 N2 C1 N1 177.3(4) . .
C2 N2 C1 N1 4.0(6) . .
C1 N2 C2 N2 -111.7(5) . 6_575
C4 N2 C2 N2 75.2(7) . 6_575
C1 N2 C2 C13 121.5(6) . .
C4 N2 C2 C13 -51.6(7) . .
C1 N2 C2 C3 -2.5(6) . .
C4 N2 C2 C3 -175.6(5) . .
C1 N1 C3 N1 112.0(5) . 6_575
C12 N1 C3 N1 -74.4(7) . 6_575
C1 N1 C3 C14 -121.4(6) . .
C12 N1 C3 C14 52.2(7) . .
C1 N1 C3 C2 2.1(6) . .
C12 N1 C3 C2 175.7(5) . .
N2 C2 C3 N1 0.3(5) . .
N2 C2 C3 N1 117.9(4) 6_575 .
C13 C2 C3 N1 -120.9(3) . .
N2 C2 C3 N1 -117.9(4) . 6_575
N2 C2 C3 N1 -0.3(5) 6_575 6_575
C13 C2 C3 N1 120.9(3) . 6_575
N2 C2 C3 C14 121.2(3) . .
N2 C2 C3 C14 -121.2(3) 6_575 .
C13 C2 C3 C14 0.000(2) . .
C5 N3 C4 N2 -108.5(6) . .
C7 N3 C4 N2 87.1(6) . .
C1 N2 C4 N3 100.8(6) . .
C2 N2 C4 N3 -86.6(6) . .
C8 N4 C5 O2 -8.2(9) . .
C6 N4 C5 O2 -173.1(6) . .
C8 N4 C5 N3 171.0(5) . .
C6 N4 C5 N3 6.2(6) . .
C7 N3 C5 O2 173.6(6) . .
C4 N3 C5 O2 7.6(9) . .
C7 N3 C5 N4 -5.7(6) . .
C4 N3 C5 N4 -171.7(5) . .
C5 N4 C6 N4 -114.9(6) . 6_575
C8 N4 C6 N4 80.1(7) . 6_575
C5 N4 C6 C7 -4.2(6) . .
C8 N4 C6 C7 -169.1(5) . .
C5 N3 C7 N3 115.3(6) . 6_575
C4 N3 C7 N3 -78.7(7) . 6_575
C5 N3 C7 C6 2.9(6) . .
C4 N3 C7 C6 168.9(5) . .
N4 C6 C7 N3 -119.1(4) . 6_575
N4 C6 C7 N3 -0.7(6) 6_575 6_575
N4 C6 C7 N3 0.7(6) . .
N4 C6 C7 N3 119.1(4) 6_575 .
C5 N4 C8 N5 109.2(6) . .
C6 N4 C8 N5 -87.6(6) . .
C9 N5 C8 N4 -107.4(6) . .
C11 N5 C8 N4 87.3(6) . .
C12 N6 C9 O3 -7.0(9) 2_656 .
C10 N6 C9 O3 -174.0(6) . .
C12 N6 C9 N5 171.1(5) 2_656 .
C10 N6 C9 N5 4.1(6) . .
C8 N5 C9 O3 7.0(9) . .
C11 N5 C9 O3 173.8(6) . .
C8 N5 C9 N6 -171.1(5) . .
C11 N5 C9 N6 -4.3(6) . .
C9 N6 C10 N6 -114.2(6) . 6_575
C12 N6 C10 N6 78.8(7) 2_656 6_575
C9 N6 C10 C11 -2.3(6) . .
C12 N6 C10 C11 -169.3(5) 2_656 .
C9 N5 C11 N5 114.2(5) . 6_575
C8 N5 C11 N5 -79.0(7) . 6_575
C9 N5 C11 C10 2.7(6) . .
C8 N5 C11 C10 169.5(5) . .
N6 C10 C11 N5 -119.2(4) . 6_575
N6 C10 C11 N5 0.2(5) 6_575 6_575
N6 C10 C11 N5 -0.2(5) . .
N6 C10 C11 N5 119.2(4) 6_575 .
C1 N1 C12 N6 -101.0(6) . 2_656
C3 N1 C12 N6 85.8(6) . 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 -0.021 0.000 869 162 ' '
