#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108748.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_7108748
loop_
_publ_author_name
'Jiehu Cui'
'Yizhi Li'
'Zijian Guo'
'Hegen Zheng'
_publ_section_title
;
 A porous metal-organic framework based on Zn6O2 clusters:: chemical
 stability, gas adsorption properties and solvatochromic behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              555
_journal_paper_doi               10.1039/c2cc36713k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42 H30 O22 Zn5 '
_chemical_formula_sum            'C42 H30 O22 Zn5'
_chemical_formula_weight         1213.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.723(3)
_cell_angle_beta                 99.878(4)
_cell_angle_gamma                97.860(4)
_cell_formula_units_Z            1
_cell_length_a                   6.3108(13)
_cell_length_b                   12.639(3)
_cell_length_c                   15.631(3)
_cell_measurement_reflns_used    4257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0.983
_cell_volume                     1207.0(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'phi and omega 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0611P)²+2.9192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3555
_reflns_number_total             4257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36713k.txt
_cod_data_source_block           110512a
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H30 O22 Zn5 '
_cod_database_code               7108748
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
C1 C 0.3306(4) 0.80432(19) 0.22001(15) 0.0295(6) Uani 1 1 d U . .
C2 C 0.4022(4) 0.72022(18) 0.27567(15) 0.0269(6) Uani 1 1 d U . .
C3 C 0.2984(4) 0.69553(18) 0.34412(14) 0.0256(5) Uani 1 1 d U . .
H3A H 0.1837 0.7301 0.3558 0.031 Uiso 1 1 calc R . .
C4 C 0.3672(4) 0.61936(18) 0.39440(14) 0.0270(5) Uani 1 1 d U . .
C5 C 0.5339(4) 0.56572(18) 0.37740(15) 0.0285(5) Uani 1 1 d U . .
H5A H 0.5771 0.5132 0.4112 0.034 Uiso 1 1 calc R . .
C6 C 0.6351(4) 0.59130(18) 0.30963(15) 0.0271(5) Uani 1 1 d U . .
C7 C 0.5737(4) 0.66708(19) 0.25775(16) 0.0300(6) Uani 1 1 d U . .
H7A H 0.6439 0.6829 0.2118 0.036 Uiso 1 1 calc R . .
C8 C 0.7937(4) 0.45542(18) 0.23895(15) 0.0275(5) Uani 1 1 d U . .
C9 C 0.5962(4) 0.39973(19) 0.19517(16) 0.0320(6) Uani 1 1 d U . .
H9A H 0.4677 0.4234 0.2042 0.038 Uiso 1 1 calc R . .
C10 C 0.5896(4) 0.30846(19) 0.13766(16) 0.0321(6) Uani 1 1 d U . .
H10A H 0.4557 0.2710 0.1081 0.038 Uiso 1 1 calc R . .
C11 C 0.7795(3) 0.27185(17) 0.12328(14) 0.0233(5) Uani 1 1 d U . .
C12 C 0.9766(4) 0.32925(19) 0.16747(16) 0.0306(6) Uani 1 1 d U . .
H12A H 1.1054 0.3061 0.1581 0.037 Uiso 1 1 calc R . .
C13 C 0.9851(4) 0.42030(19) 0.22524(16) 0.0313(6) Uani 1 1 d U . .
H13A H 1.1188 0.4580 0.2549 0.038 Uiso 1 1 calc R . .
C14 C 0.7749(4) 0.17277(17) 0.06336(14) 0.0228(5) Uani 1 1 d U . .
C15 C 0.2441(4) 0.67052(18) 0.52438(14) 0.0265(5) Uani 1 1 d U . .
C16 C 0.4183(4) 0.7463(2) 0.56205(16) 0.0362(6) Uani 1 1 d U . .
H16A H 0.5493 0.7472 0.5423 0.043 Uiso 1 1 calc R . .
C17 C 0.4012(4) 0.8215(2) 0.62913(17) 0.0380(6) Uani 1 1 d U . .
H17A H 0.5222 0.8715 0.6561 0.046 Uiso 1 1 calc R . .
C18 C 0.2044(4) 0.82335(19) 0.65701(14) 0.0274(6) Uani 1 1 d U . .
C19 C 0.0292(4) 0.7457(2) 0.61759(16) 0.0354(6) Uani 1 1 d U . .
H19A H -0.1039 0.7455 0.6355 0.042 Uiso 1 1 calc R . .
C20 C 0.0501(4) 0.6689(2) 0.55206(17) 0.0376(6) Uani 1 1 d U . .
H20A H -0.0675 0.6161 0.5267 0.045 Uiso 1 1 calc R . .
C21 C 0.1825(4) 0.90632(19) 0.72842(14) 0.0280(6) Uani 1 1 d U . .
O1 O 0.2501(2) 1.01876(12) 0.10783(9) 0.0222(4) Uani 1 1 d U . .
H1A H 0.2886 1.0859 0.1241 0.027 Uiso 1 1 d R . .
O2 O -0.1861(2) 0.91791(12) 0.08609(9) 0.0233(4) Uani 1 1 d U . .
H2B H -0.2992 0.9450 0.0928 0.028 Uiso 1 1 d R . .
O3 O 0.4203(3) 0.81939(13) 0.15633(11) 0.0362(5) Uani 1 1 d U . .
O4 O 0.1826(3) 0.85181(15) 0.24266(12) 0.0431(5) Uani 1 1 d U . .
O5 O 0.8181(3) 0.54571(13) 0.29734(11) 0.0350(5) Uani 1 1 d . . .
O6 O 0.9518(2) 0.15059(12) 0.04763(10) 0.0278(4) Uani 1 1 d U . .
O7 O 0.5910(2) 0.11498(12) 0.03212(9) 0.0239(4) Uani 1 1 d U . .
O8 O 0.2603(3) 0.58908(12) 0.46097(10) 0.0337(5) Uani 1 1 d . . .
O9 O 0.3528(3) 0.95406(15) 0.77722(11) 0.0383(5) Uani 1 1 d U . .
O10 O -0.0072(3) 0.92210(14) 0.73462(11) 0.0363(5) Uani 1 1 d U . .
O11 O 0.1995(9) 0.5248(5) 1.0250(4) 0.0387(12) Uani 0.291(2) 1 d PU A 1
H11A H 0.2172 0.5915 1.0437 0.058 Uiso 0.291(2) 1 d PR A 1
H11B H 0.0693 0.4966 1.0251 0.058 Uiso 0.291(2) 1 d PR A 1
O12 O 0.0623(11) 0.3568(6) 0.9506(4) 0.0565(14) Uani 0.291(2) 1 d PU A 1
H12B H 0.0762 0.4202 0.9770 0.085 Uiso 0.291(2) 1 d PR A 1
H12C H -0.0694 0.3266 0.9441 0.085 Uiso 0.291(2) 1 d PR A 1
O11' O 0.0500(11) 0.4540(6) 0.9873(5) 0.0279(13) Uani 0.209(2) 1 d PU . 2
H11H H 0.0847 0.4505 0.9370 0.034 Uiso 0.209(2) 1 d PR A 2
H11E H 0.0687 0.5195 1.0097 0.042 Uiso 0.209(2) 1 d PR A 2
O12' O 0.1664(14) 0.3074(8) 0.9363(6) 0.0481(16) Uani 0.209(2) 1 d PU A 2
H12D H 0.2545 0.2717 0.9638 0.058 Uiso 0.209(2) 1 d PR A 2
H12E H 0.0380 0.2736 0.9315 0.058 Uiso 0.209(2) 1 d PR A 2
Zn1 Zn 0.0000 1.0000 0.0000 0.02271(9) Uani 1 2 d S . .
Zn2 Zn 0.52004(4) 0.95418(2) 0.100549(15) 0.02196(7) Uani 1 1 d . . .
Zn3 Zn 0.05857(4) 0.96194(2) 0.186266(16) 0.02530(7) Uani 1 1 d . . .
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'
Zn Zn 0.2839 1.4301 '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
O3 C1 O4 126.4(2) . .
O3 C1 C2 117.7(2) . .
O4 C1 C2 115.9(2) . .
C3 C2 C7 120.3(2) . .
C3 C2 C1 120.0(2) . .
C7 C2 C1 119.7(2) . .
C4 C3 C2 119.1(2) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 121.5(2) . .
C3 C4 O8 120.6(2) . .
C5 C4 O8 117.8(2) . .
C6 C5 C4 118.7(2) . .
C6 C5 H5A 120.7 . .
C4 C5 H5A 120.7 . .
C7 C6 C5 122.2(2) . .
C7 C6 O5 118.4(2) . .
C5 C6 O5 119.2(2) . .
C6 C7 C2 118.2(2) . .
C6 C7 H7A 120.9 . .
C2 C7 H7A 120.9 . .
O5 C8 C9 124.3(2) . .
O5 C8 C13 115.58(19) . .
C9 C8 C13 120.1(2) . .
C8 C9 C10 119.7(2) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C9 C10 C11 121.0(2) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C12 C11 C10 118.5(2) . .
C12 C11 C14 119.8(2) . .
C10 C11 C14 121.69(18) . .
C13 C12 C11 121.0(2) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C8 119.7(2) . .
C12 C13 H13A 120.1 . .
C8 C13 H13A 120.1 . .
O6 C14 O7 124.2(2) . .
O6 C14 C11 117.81(18) . .
O7 C14 C11 118.0(2) . .
C16 C15 C20 120.6(2) . .
C16 C15 O8 121.5(2) . .
C20 C15 O8 117.8(2) . .
C15 C16 C17 120.2(2) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C16 C17 C18 120.4(2) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C19 C18 C17 118.4(2) . .
C19 C18 C21 120.7(2) . .
C17 C18 C21 120.9(2) . .
C20 C19 C18 120.6(2) . .
C20 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C15 C20 C19 119.8(2) . .
C15 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
O9 C21 O10 125.3(2) . .
O9 C21 C18 117.5(2) . .
O10 C21 C18 117.18(19) . .
Zn3 O1 Zn2 118.13(8) . .
Zn3 O1 Zn1 94.07(6) . .
Zn2 O1 Zn1 120.45(7) . .
Zn3 O1 H1A 107.7 . .
Zn2 O1 H1A 107.7 . .
Zn1 O1 H1A 107.7 . .
Zn3 O2 Zn2 117.80(7) . 1_455
Zn3 O2 Zn1 90.94(6) . .
Zn2 O2 Zn1 120.87(7) 1_455 .
Zn3 O2 H2B 113.1 . .
Zn2 O2 H2B 10.4 1_455 .
Zn1 O2 H2B 113.2 . .
C1 O3 Zn2 133.88(16) . .
C1 O4 Zn3 125.91(17) . .
C8 O5 C6 119.19(17) . .
C14 O6 Zn1 124.41(13) . 1_645
C14 O7 Zn2 125.93(14) . 2_665
C14 O7 Zn2 114.38(13) . 1_545
Zn2 O7 Zn2 98.22(6) 2_665 1_545
C15 O8 C4 116.57(17) . .
C21 O9 Zn2 144.20(17) . 2_676
C21 O10 Zn3 121.69(14) . 2_576
H11A O11 H11B 109.5 . .
H11A O11 H11E 94.5 . .
H11B O11 H11E 27.4 . .
H12B O12 H12C 109.5 . .
H12B O12 H11H 38.9 . .
H12C O12 H11H 114.5 . .
H12B O12 H12E 167.2 . .
H12C O12 H12E 65.9 . .
H11H O12 H12E 153.8 . .
O11' O11' H11B 43.7 2_567 .
O11' O11' H12B 173.6 2_567 .
H11B O11' H12B 141.4 . .
O11' O11' H11H 116.4 2_567 .
H11B O11' H11H 134.2 . .
H12B O11' H11H 63.5 . .
O11' O11' H11E 32.8 2_567 .
H11B O11' H11E 27.7 . .
H12B O11' H11E 153.5 . .
H11H O11' H11E 109.5 . .
H12D O12' H12E 108.2 . .
O6 Zn1 O6 180.00(8) 2_665 1_465
O6 Zn1 O1 84.96(6) 2_665 2_575
O6 Zn1 O1 95.04(6) 1_465 2_575
O6 Zn1 O1 95.04(6) 2_665 .
O6 Zn1 O1 84.96(6) 1_465 .
O1 Zn1 O1 180.00(6) 2_575 .
O6 Zn1 O2 93.98(6) 2_665 2_575
O6 Zn1 O2 86.02(6) 1_465 2_575
O1 Zn1 O2 83.03(6) 2_575 2_575
O1 Zn1 O2 96.97(6) . 2_575
O6 Zn1 O2 86.02(6) 2_665 .
O6 Zn1 O2 93.98(6) 1_465 .
O1 Zn1 O2 96.97(6) 2_575 .
O1 Zn1 O2 83.03(6) . .
O2 Zn1 O2 180.0 2_575 .
O6 Zn1 Zn3 84.25(5) 2_665 2_575
O6 Zn1 Zn3 95.75(5) 1_465 2_575
O1 Zn1 Zn3 41.77(4) 2_575 2_575
O1 Zn1 Zn3 138.23(4) . 2_575
O2 Zn1 Zn3 41.77(4) 2_575 2_575
O2 Zn1 Zn3 138.23(4) . 2_575
O6 Zn1 Zn3 95.75(5) 2_665 .
O6 Zn1 Zn3 84.25(5) 1_465 .
O1 Zn1 Zn3 138.23(4) 2_575 .
O1 Zn1 Zn3 41.77(4) . .
O2 Zn1 Zn3 138.23(4) 2_575 .
O2 Zn1 Zn3 41.77(4) . .
Zn3 Zn1 Zn3 179.999(10) 2_575 .
O1 Zn2 O2 168.48(6) . 1_655
O1 Zn2 O3 94.58(7) . .
O2 Zn2 O3 96.80(7) 1_655 .
O1 Zn2 O9 85.20(6) . 2_676
O2 Zn2 O9 92.47(6) 1_655 2_676
O3 Zn2 O9 92.89(7) . 2_676
O1 Zn2 O7 93.97(6) . 2_665
O2 Zn2 O7 86.44(6) 1_655 2_665
O3 Zn2 O7 96.71(6) . 2_665
O9 Zn2 O7 170.41(7) 2_676 2_665
O1 Zn2 O7 78.77(6) . 1_565
O2 Zn2 O7 89.91(6) 1_655 1_565
O3 Zn2 O7 173.02(6) . 1_565
O9 Zn2 O7 88.69(6) 2_676 1_565
O7 Zn2 O7 81.78(6) 2_665 1_565
O4 Zn3 O10 114.13(8) . 2_576
O4 Zn3 O2 118.08(7) . .
O10 Zn3 O2 112.10(7) 2_576 .
O4 Zn3 O1 109.05(8) . .
O10 Zn3 O1 109.97(7) 2_576 .
O2 Zn3 O1 90.86(6) . .
O4 Zn3 Zn1 130.16(6) . .
O10 Zn3 Zn1 114.88(6) 2_576 .
O2 Zn3 Zn1 47.29(5) . .
O1 Zn3 Zn1 44.16(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.245(3) .
C1 O4 1.258(3) .
C1 C2 1.507(3) .
C2 C3 1.386(3) .
C2 C7 1.402(4) .
C3 C4 1.372(3) .
C3 H3A 0.9300 .
C4 C5 1.375(4) .
C4 O8 1.391(3) .
C5 C6 1.370(4) .
C5 H5A 0.9300 .
C6 C7 1.369(3) .
C6 O5 1.392(3) .
C7 H7A 0.9300 .
C8 O5 1.362(3) .
C8 C9 1.374(3) .
C8 C13 1.385(4) .
C9 C10 1.381(3) .
C9 H9A 0.9300 .
C10 C11 1.387(3) .
C10 H10A 0.9300 .
C11 C12 1.382(3) .
C11 C14 1.481(3) .
C12 C13 1.379(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O6 1.245(3) .
C14 O7 1.274(2) .
C15 C16 1.360(3) .
C15 C20 1.365(4) .
C15 O8 1.383(3) .
C16 C17 1.372(4) .
C16 H16A 0.9300 .
C17 C18 1.387(4) .
C17 H17A 0.9300 .
C18 C19 1.383(3) .
C18 C21 1.491(3) .
C19 C20 1.376(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 O9 1.245(3) .
C21 O10 1.259(3) .
O1 Zn3 1.9816(16) .
O1 Zn2 2.0022(16) .
O1 Zn1 2.0722(14) .
O1 H1A 0.8500 .
O2 Zn3 1.9768(14) .
O2 Zn2 2.0137(15) 1_455
O2 Zn1 2.1805(16) .
O2 H2B 0.8500 .
O3 Zn2 2.0615(18) .
O4 Zn3 1.9059(19) .
O6 Zn1 2.0548(16) 1_645
O7 Zn2 2.1279(14) 2_665
O7 Zn2 2.4132(16) 1_545
O9 Zn2 2.1016(16) 2_676
O10 Zn3 1.9206(18) 2_576
O11 H11A 0.8500 .
O11 H11B 0.8500 .
O11 H11E 0.8111 .
O12 H12B 0.8500 .
O12 H12C 0.8500 .
O12 H11H 1.2174 .
O12 H12E 1.0465 .
O11' O11' 1.449(15) 2_567
O11' H11B 0.7392 .
O11' H12B 0.5016 .
O11' H11H 0.8500 .
O11' H11E 0.8500 .
O12' H12D 0.8500 .
O12' H12E 0.8500 .
Zn1 O6 2.0548(16) 2_665
Zn1 O6 2.0548(16) 1_465
Zn1 O1 2.0721(14) 2_575
Zn1 O2 2.1805(16) 2_575
Zn1 Zn3 2.9671(7) 2_575
Zn1 Zn3 2.9671(7) .
Zn2 O2 2.0137(16) 1_655
Zn2 O9 2.1016(16) 2_676
Zn2 O7 2.1278(14) 2_665
Zn2 O7 2.4132(16) 1_565
Zn3 O10 1.9206(18) 2_576
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 0.500 143 36 ' '
2 0.445 0.364 0.950 13 3 ' '
3 0.555 0.635 0.050 13 3 ' '
