#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:03:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179360 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/57/4325743.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_4325743
loop_
_publ_author_name
'Wen-Jian Chen'
'Da-Hai Yu'
'Xin Xiao'
'Yun-Qian Zhang'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
'Gang Wei'
_publ_section_title
;
 Difference of Coordination between Alkali- and Alkaline-Earth-Metal Ions
 to a Symmetrical α,α',δ,δ'-Tetramethylcucurbit[6]uril
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6956
_journal_page_last               6964
_journal_paper_doi               10.1021/ic200109s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H58 K2 N24 O19, I2, 12(H2 O)'
_chemical_formula_sum            'C40 H82 I2 K2 N24 O31'
_chemical_formula_weight         1727.30
_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                117.784(2)
_cell_angle_beta                 94.009(3)
_cell_angle_gamma                104.474(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8214(14)
_cell_length_b                   12.9387(8)
_cell_length_c                   13.0732(8)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      2.34
_cell_volume                     1671.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18697
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.565
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0429
_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)+(0.0658P)²+0.9859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                5218
_reflns_number_total             6349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200109s_si_003_06.cif
_cod_data_source_block           complex06
_cod_original_cell_volume        1671.9(2)
_cod_database_code               4325743
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
O1W O 0.0873(4) 0.8181(5) -0.0596(4) 0.0492(11) Uani 0.75 1 d P A 1
O1W' O 0.1223(15) 0.7439(16) -0.0658(11) 0.065(5) Uani 0.25 1 d P A 2
O2W O -0.3298(4) 1.2088(4) -0.0861(4) 0.0680(11) Uani 1 1 d . . .
O3W O 0.1359(4) 0.6058(4) 0.1453(4) 0.0796(13) Uani 1 1 d . A .
K1 K 0.09739(10) 0.80730(11) 0.14458(10) 0.0544(3) Uani 1 1 d . . .
I1 I 0.42954(3) 1.65495(3) 0.49250(3) 0.0338(2) Uani 0.903(4) 1 d P . .
I1' I 0.444(2) 1.665(2) 0.464(3) 0.316(15) Uani 0.097(4) 1 d P B 2
O4W O 0.0007(10) 0.9929(10) 0.1054(9) 0.098(3) Uani 0.50 1 d P A .
C1 C 0.2864(3) 1.1324(3) 0.2827(3) 0.0234(8) Uani 1 1 d . . .
C2 C 0.3352(3) 1.3182(3) 0.2807(3) 0.0217(7) Uani 1 1 d . . .
H2 H 0.4171 1.3782 0.3142 0.026 Uiso 1 1 calc R A .
C3 C 0.2650(3) 1.3281(3) 0.3790(3) 0.0196(7) Uani 1 1 d . A .
H3 H 0.3138 1.3926 0.4587 0.023 Uiso 1 1 calc R . .
C4 C 0.1684(3) 1.3766(3) 0.2530(3) 0.0229(8) Uani 1 1 d . . .
C5 C 0.1882(3) 1.1795(3) 0.4526(3) 0.0230(8) Uani 1 1 d . . .
H5A H 0.2226 1.2524 0.5314 0.028 Uiso 1 1 calc R A .
H5B H 0.2132 1.1124 0.4517 0.028 Uiso 1 1 calc R . .
C6 C 0.0849(3) 1.3999(3) 0.4285(3) 0.0213(7) Uani 1 1 d . . .
H6A H 0.1323 1.4473 0.5100 0.026 Uiso 1 1 calc R A .
H6B H 0.0526 1.4553 0.4131 0.026 Uiso 1 1 calc R . .
C7 C -0.0086(3) 1.0234(3) 0.3777(3) 0.0212(7) Uani 1 1 d . . .
C8 C -0.0120(3) 1.2286(3) 0.4770(3) 0.0211(7) Uani 1 1 d . . .
C9 C -0.1452(3) 1.1347(3) 0.4294(3) 0.0208(7) Uani 1 1 d . A .
C10 C -0.1217(3) 1.2626(3) 0.3445(3) 0.0219(7) Uani 1 1 d . . .
C11 C -0.2177(3) 0.8953(3) 0.3101(3) 0.0236(8) Uani 1 1 d . . .
H11A H -0.2850 0.8987 0.3499 0.028 Uiso 1 1 calc R A .
H11B H -0.1859 0.8338 0.3139 0.028 Uiso 1 1 calc R . .
C12 C -0.3210(3) 1.1092(3) 0.2797(3) 0.0225(7) Uani 1 1 d . . .
H12A H -0.3708 1.0884 0.3285 0.027 Uiso 1 1 calc R A .
H12B H -0.3446 1.1715 0.2690 0.027 Uiso 1 1 calc R . .
C13 C -0.2307(3) 0.7660(3) 0.0957(3) 0.0230(8) Uani 1 1 d . . .
C14 C -0.3658(3) 0.8768(3) 0.1470(3) 0.0217(7) Uani 1 1 d . . .
H14 H -0.4339 0.8540 0.1806 0.026 Uiso 1 1 calc R A .
C15 C -0.3934(3) 0.7942(3) 0.0111(3) 0.0214(7) Uani 1 1 d . A .
H15 H -0.4748 0.7333 -0.0196 0.026 Uiso 1 1 calc R . .
C16 C -0.3551(3) 0.9998(3) 0.0592(3) 0.0223(7) Uani 1 1 d . . .
C17 C -0.3078(3) 0.6273(3) -0.1199(3) 0.0240(8) Uani 1 1 d . . .
H17A H -0.2615 0.5811 -0.1043 0.029 Uiso 1 1 calc R A .
H17B H -0.3913 0.5738 -0.1530 0.029 Uiso 1 1 calc R . .
C18 C -0.4214(3) 0.8463(3) -0.1531(3) 0.0240(8) Uani 1 1 d . . .
H18A H -0.4974 0.7786 -0.1865 0.029 Uiso 1 1 calc R A .
H18B H -0.4363 0.9162 -0.1559 0.029 Uiso 1 1 calc R . .
C19 C 0.0283(3) 1.3128(3) 0.6111(3) 0.0263(8) Uani 1 1 d . A .
H19A H 0.0288 1.2633 0.6484 0.039 Uiso 1 1 calc R . .
H19B H -0.0266 1.3593 0.6397 0.039 Uiso 1 1 calc R . .
H19C H 0.1082 1.3693 0.6303 0.039 Uiso 1 1 calc R . .
C20 C -0.2184(3) 1.1474(4) 0.5231(3) 0.0283(8) Uani 1 1 d . . .
H20A H -0.2306 1.2273 0.5576 0.042 Uiso 1 1 calc R A .
H20B H -0.1760 1.1403 0.5845 0.042 Uiso 1 1 calc R . .
H20C H -0.2954 1.0828 0.4870 0.042 Uiso 1 1 calc R . .
N1 N 0.3370(3) 1.1922(3) 0.2255(3) 0.0220(6) Uani 1 1 d . . .
N2 N 0.2364(3) 1.2063(3) 0.3657(3) 0.0225(6) Uani 1 1 d . A .
N3 N 0.2636(3) 1.3441(3) 0.2068(3) 0.0210(6) Uani 1 1 d . . .
N4 N 0.1633(3) 1.3579(3) 0.3478(3) 0.0216(6) Uani 1 1 d . A .
N5 N 0.0589(3) 1.1447(2) 0.4330(3) 0.0207(6) Uani 1 1 d . A .
N6 N -0.1253(3) 1.0145(2) 0.3743(3) 0.0223(6) Uani 1 1 d . A .
N7 N -0.0137(3) 1.3004(3) 0.4181(3) 0.0216(6) Uani 1 1 d . A .
N8 N -0.1963(3) 1.1619(2) 0.3426(2) 0.0203(6) Uani 1 1 d . A .
N9 N -0.2619(3) 0.8547(3) 0.1869(3) 0.0243(7) Uani 1 1 d . A .
N10 N -0.3015(3) 0.7350(3) -0.0086(3) 0.0231(6) Uani 1 1 d . A .
N11 N -0.3444(3) 0.9993(3) 0.1644(3) 0.0240(7) Uani 1 1 d . A .
N12 N -0.3811(3) 0.8818(3) -0.0308(3) 0.0234(6) Uani 1 1 d . A .
O1 O 0.2879(2) 1.0301(2) 0.2618(2) 0.0303(6) Uani 1 1 d . A .
O2 O 0.0308(2) 0.9367(2) 0.3408(2) 0.0275(6) Uani 1 1 d . A .
O3 O -0.1536(2) 0.7212(2) 0.1051(2) 0.0300(6) Uani 1 1 d . A .
O4 O 0.1002(2) 1.4147(2) 0.2159(2) 0.0290(6) Uani 1 1 d . A .
O5 O -0.1465(2) 1.3127(2) 0.2901(2) 0.0282(6) Uani 1 1 d . A .
O6 O -0.3451(2) 1.0912(2) 0.0494(2) 0.0290(6) Uani 1 1 d . A .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1W' K1 O2 154.1(5) . .
O1W' K1 O1W 23.9(5) . .
O2 K1 O1W 130.25(13) . .
O1W' K1 O3W 95.9(5) . .
O2 K1 O3W 109.03(10) . .
O1W K1 O3W 119.34(14) . .
O1W' K1 O1 97.9(3) . .
O2 K1 O1 77.14(8) . .
O1W K1 O1 90.22(12) . .
O3W K1 O1 117.15(12) . .
O1W' K1 O3 100.1(4) . .
O2 K1 O3 71.03(8) . .
O1W K1 O3 91.99(12) . .
O3W K1 O3 96.36(12) . .
O1 K1 O3 139.80(8) . .
O1W' K1 O2W 60.7(4) . 2_575
O2 K1 O2W 133.82(11) . 2_575
O1W K1 O2W 76.45(13) . 2_575
O3W K1 O2W 70.58(12) . 2_575
O1 K1 O2W 64.43(10) . 2_575
O3 K1 O2W 154.10(11) . 2_575
O1W' K1 O4W 80.1(5) . .
O2 K1 O4W 74.06(19) . .
O1W K1 O4W 56.2(2) . .
O3W K1 O4W 167.4(2) . .
O1 K1 O4W 75.4(2) . .
O3 K1 O4W 72.8(2) . .
O2W K1 O4W 116.6(2) 2_575 .
O1 C1 N2 126.7(3) . .
O1 C1 N1 125.0(3) . .
N2 C1 N1 108.3(3) . .
N3 C2 N1 114.7(3) . .
N3 C2 C3 103.5(3) . .
N1 C2 C3 103.3(3) . .
N3 C2 H2 111.6 . .
N1 C2 H2 111.6 . .
C3 C2 H2 111.6 . .
N4 C3 N2 114.6(3) . .
N4 C3 C2 103.4(3) . .
N2 C3 C2 103.2(3) . .
N4 C3 H3 111.7 . .
N2 C3 H3 111.7 . .
C2 C3 H3 111.7 . .
O4 C4 N4 125.9(3) . .
O4 C4 N3 126.3(3) . .
N4 C4 N3 107.7(3) . .
N2 C5 N5 113.9(3) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 113.5(3) . .
N7 C6 H6A 108.9 . .
N4 C6 H6A 108.9 . .
N7 C6 H6B 108.9 . .
N4 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125.5(3) . .
O2 C7 N5 125.3(3) . .
N6 C7 N5 109.2(3) . .
N7 C8 N5 114.2(3) . .
N7 C8 C19 110.8(3) . .
N5 C8 C19 110.8(3) . .
N7 C8 C9 102.6(3) . .
N5 C8 C9 101.9(2) . .
C19 C8 C9 116.0(3) . .
N6 C9 N8 113.0(3) . .
N6 C9 C20 111.2(3) . .
N8 C9 C20 112.1(3) . .
N6 C9 C8 102.3(3) . .
N8 C9 C8 102.2(3) . .
C20 C9 C8 115.4(3) . .
O5 C10 N8 126.2(3) . .
O5 C10 N7 124.7(3) . .
N8 C10 N7 109.1(3) . .
N6 C11 N9 114.5(3) . .
N6 C11 H11A 108.6 . .
N9 C11 H11A 108.6 . .
N6 C11 H11B 108.6 . .
N9 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
N11 C12 N8 113.7(3) . .
N11 C12 H12A 108.8 . .
N8 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N8 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 126.0(3) . .
O3 C13 N10 125.7(3) . .
N9 C13 N10 108.2(3) . .
N11 C14 N9 114.9(3) . .
N11 C14 C15 103.5(3) . .
N9 C14 C15 103.8(3) . .
N11 C14 H14 111.4 . .
N9 C14 H14 111.4 . .
C15 C14 H14 111.4 . .
N10 C15 N12 114.2(3) . .
N10 C15 C14 103.3(3) . .
N12 C15 C14 103.3(3) . .
N10 C15 H15 111.8 . .
N12 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O6 C16 N12 126.5(3) . .
O6 C16 N11 125.3(3) . .
N12 C16 N11 108.2(3) . .
N3 C17 N10 113.9(3) 2_575 .
N3 C17 H17A 108.8 2_575 .
N10 C17 H17A 108.8 . .
N3 C17 H17B 108.8 2_575 .
N10 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N1 C18 N12 113.4(3) 2_575 .
N1 C18 H18A 108.9 2_575 .
N12 C18 H18A 108.9 . .
N1 C18 H18B 108.9 2_575 .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C8 C19 H19A 109.5 . .
C8 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C8 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C9 C20 H20A 109.5 . .
C9 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C9 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C1 N1 C18 122.4(3) . 2_575
C1 N1 C2 112.0(3) . .
C18 N1 C2 121.4(3) 2_575 .
C1 N2 C5 123.3(3) . .
C1 N2 C3 112.6(3) . .
C5 N2 C3 122.1(3) . .
C4 N3 C17 122.3(3) . 2_575
C4 N3 C2 112.1(3) . .
C17 N3 C2 122.7(3) 2_575 .
C4 N4 C3 112.7(3) . .
C4 N4 C6 122.6(3) . .
C3 N4 C6 122.3(3) . .
C7 N5 C5 120.1(3) . .
C7 N5 C8 113.2(3) . .
C5 N5 C8 126.4(3) . .
C7 N6 C11 120.6(3) . .
C7 N6 C9 113.2(3) . .
C11 N6 C9 125.8(3) . .
C10 N7 C6 120.2(3) . .
C10 N7 C8 112.9(3) . .
C6 N7 C8 126.9(3) . .
C10 N8 C12 120.8(3) . .
C10 N8 C9 112.6(3) . .
C12 N8 C9 125.2(3) . .
C13 N9 C14 112.2(3) . .
C13 N9 C11 122.8(3) . .
C14 N9 C11 122.9(3) . .
C13 N10 C15 112.1(3) . .
C13 N10 C17 122.0(3) . .
C15 N10 C17 123.0(3) . .
C16 N11 C14 112.4(3) . .
C16 N11 C12 123.6(3) . .
C14 N11 C12 123.9(3) . .
C16 N12 C18 122.2(3) . .
C16 N12 C15 112.5(3) . .
C18 N12 C15 123.5(3) . .
C1 O1 K1 127.7(2) . .
C7 O2 K1 135.3(2) . .
C13 O3 K1 132.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W K1 2.733(5) .
O1W' K1 2.541(13) .
O2W K1 2.933(4) 2_575
O3W K1 2.760(4) .
K1 O2 2.634(3) .
K1 O1 2.809(3) .
K1 O3 2.813(3) .
K1 O2W 2.933(4) 2_575
K1 O4W 3.126(11) .
C1 O1 1.225(4) .
C1 N2 1.359(5) .
C1 N1 1.374(5) .
C2 N3 1.445(4) .
C2 N1 1.450(4) .
C2 C3 1.551(5) .
C2 H2 0.9900 .
C3 N4 1.439(4) .
C3 N2 1.448(4) .
C3 H3 0.9900 .
C4 O4 1.221(4) .
C4 N4 1.371(5) .
C4 N3 1.379(5) .
C5 N2 1.447(4) .
C5 N5 1.449(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.448(4) .
C6 N4 1.457(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.223(4) .
C7 N6 1.352(5) .
C7 N5 1.363(4) .
C8 N7 1.461(4) .
C8 N5 1.467(4) .
C8 C19 1.526(5) .
C8 C9 1.595(5) .
C9 N6 1.468(4) .
C9 N8 1.469(4) .
C9 C20 1.520(5) .
C10 O5 1.228(4) .
C10 N8 1.367(4) .
C10 N7 1.369(5) .
C11 N6 1.449(4) .
C11 N9 1.449(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.454(4) .
C12 N8 1.455(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.223(4) .
C13 N9 1.369(4) .
C13 N10 1.371(5) .
C14 N11 1.444(4) .
C14 N9 1.445(5) .
C14 C15 1.543(5) .
C14 H14 0.9900 .
C15 N10 1.451(4) .
C15 N12 1.454(5) .
C15 H15 0.9900 .
C16 O6 1.225(4) .
C16 N12 1.360(4) .
C16 N11 1.376(5) .
C17 N3 1.441(4) 2_575
C17 N10 1.452(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N1 1.442(4) 2_575
C18 N12 1.447(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
N1 C18 1.442(4) 2_575
N3 C17 1.441(4) 2_575
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 0.500 0.504 1.004 321 116 ' '
