#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:59:23 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236396.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_7236396
loop_
_publ_author_name
'Li, Xiao'
'Yang, Liu'
'Su, Tan'
'Wang, Xinlong'
'Sun, Chunyi'
'Su, Zhongmin'
_publ_section_title
;
 Graphene-coated hybrid electrocatalysts derived from bimetallic
 metal--organic frameworks for efficient hydrogen generation
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5000
_journal_paper_doi               10.1039/C6TA10405C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C26 H29 Mo N4 Ni O4.5'
_chemical_formula_weight         624.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-05 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                115.976(2)
_cell_angle_beta                 105.206(3)
_cell_angle_gamma                102.326(3)
_cell_formula_units_Z            2
_cell_length_a                   12.673(2)
_cell_length_b                   12.7426(19)
_cell_length_c                   13.598(2)
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6060
_cell_measurement_theta_min      2.5730
_cell_volume                     1763.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         1.799
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             6437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ta10405c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1763.3(5)
_cod_original_formula_sum        'C26 H29 Mo N4 Ni O4.50'
_cod_database_code               7236396
_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   0.823
_shelx_estimated_absorpt_t_max   0.845
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5000 0.5000 1.0000 0.0341(2) Uani 1 2 d S . P
Ni2 Ni 0.5000 1.0000 1.0000 0.0373(2) Uani 1 2 d S . P
Mo1 Mo 0.62325(4) 0.85922(4) 1.17650(4) 0.04447(17) Uani 1 1 d . . .
C1 C 0.4623(5) 0.5710(5) 0.8131(5) 0.0539(15) Uani 1 1 d . . .
H1A H 0.5335 0.6368 0.8713 0.065 Uiso 1 1 calc R U .
C2 C 0.4132(6) 0.5666(5) 0.7098(5) 0.0575(16) Uani 1 1 d . . .
H2A H 0.4508 0.6298 0.6995 0.069 Uiso 1 1 calc R U .
C3 C 0.3080(6) 0.4702(6) 0.6186(4) 0.0537(15) Uani 1 1 d . . .
C4 C 0.2569(5) 0.3792(6) 0.6393(5) 0.0573(15) Uani 1 1 d . . .
H4A H 0.1876 0.3106 0.5807 0.069 Uiso 1 1 calc R U .
C5 C 0.3114(5) 0.3916(5) 0.7506(4) 0.0429(12) Uani 1 1 d . . .
H5A H 0.2744 0.3317 0.7648 0.052 Uiso 1 1 calc R U .
C6 C 0.2533(6) 0.4597(7) 0.5002(5) 0.074(2) Uani 1 1 d . . .
H6A H 0.2632 0.5433 0.5139 0.089 Uiso 1 1 calc R U .
H6B H 0.1692 0.4102 0.4639 0.089 Uiso 1 1 calc R U .
C7 C 0.3080(6) 0.3986(6) 0.4142(5) 0.0690(18) Uani 1 1 d . . .
H7A H 0.3934 0.4391 0.4551 0.083 Uiso 1 1 calc R U .
H7B H 0.2837 0.4113 0.3478 0.083 Uiso 1 1 calc R U .
C8 C 0.2715(6) 0.2587(6) 0.3667(6) 0.075(2) Uani 1 1 d . . .
H8A H 0.2963 0.2465 0.4334 0.090 Uiso 1 1 calc R U .
H8B H 0.1860 0.2189 0.3269 0.090 Uiso 1 1 calc R U .
C9 C 0.3240(6) 0.1946(6) 0.2794(6) 0.0651(17) Uani 1 1 d . . .
C10 C 0.4241(7) 0.1698(6) 0.3151(6) 0.0737(19) Uani 1 1 d . . .
H10A H 0.4590 0.1900 0.3936 0.088 Uiso 1 1 calc R U .
C11 C 0.4718(6) 0.1160(5) 0.2362(5) 0.0609(16) Uani 1 1 d . . .
H11A H 0.5393 0.1009 0.2624 0.073 Uiso 1 1 calc R U .
C12 C 0.3297(5) 0.1087(5) 0.0896(5) 0.0519(14) Uani 1 1 d . . .
H12A H 0.2960 0.0872 0.0105 0.062 Uiso 1 1 calc R U .
C13 C 0.2784(6) 0.1623(6) 0.1627(6) 0.0681(18) Uani 1 1 d . . .
H13A H 0.2118 0.1774 0.1338 0.082 Uiso 1 1 calc R U .
C14 C 0.3514(6) 0.5945(5) 1.1348(5) 0.0656(18) Uani 1 1 d . . .
H14A H 0.4195 0.6673 1.1787 0.079 Uiso 1 1 calc R U .
C15 C 0.2563(6) 0.5962(6) 1.1681(6) 0.082(2) Uani 1 1 d . . .
H15A H 0.2615 0.6697 1.2318 0.098 Uiso 1 1 calc R U .
C16 C 0.1562(5) 0.4912(6) 1.1083(5) 0.0566(15) Uani 1 1 d . . .
C17 C 0.1545(5) 0.3858(6) 1.0150(5) 0.0626(16) Uani 1 1 d . . .
H17A H 0.0883 0.3110 0.9712 0.075 Uiso 1 1 calc R U .
C18 C 0.2506(5) 0.3920(5) 0.9876(5) 0.0552(15) Uani 1 1 d . . .
H18A H 0.2470 0.3190 0.9246 0.066 Uiso 1 1 calc R U .
C19 C 0.0508(5) 0.4915(7) 1.1436(6) 0.0700(18) Uani 1 1 d . . .
H19A H 0.0346 0.5660 1.1544 0.084 Uiso 1 1 calc R U .
H19B H -0.0187 0.4179 1.0798 0.084 Uiso 1 1 calc R U .
C20 C 0.0753(5) 0.4903(6) 1.2567(5) 0.0625(16) Uani 1 1 d . . .
H20A H 0.1494 0.5588 1.3181 0.075 Uiso 1 1 calc R U .
H20B H 0.0836 0.4117 1.2432 0.075 Uiso 1 1 calc R U .
C21 C -0.0243(5) 0.5042(5) 1.3011(5) 0.0625(17) Uani 1 1 d . . .
H21A H 0.0051 0.5288 1.3845 0.075 Uiso 1 1 calc R U .
H21B H -0.0452 0.5713 1.2963 0.075 Uiso 1 1 calc R U .
C22 C -0.3160(5) 0.2455(5) 1.0645(5) 0.0532(15) Uani 1 1 d . . .
H22A H -0.3710 0.2273 0.9929 0.064 Uiso 1 1 calc R U .
C23 C -0.2171(5) 0.3534(6) 1.1261(6) 0.0644(18) Uani 1 1 d . . .
H23A H -0.2072 0.4055 1.0954 0.077 Uiso 1 1 calc R U .
C24 C -0.1333(5) 0.3858(5) 1.2311(5) 0.0480(13) Uani 1 1 d . . .
C25 C -0.1555(6) 0.3019(6) 1.2692(5) 0.0685(18) Uani 1 1 d . . .
H25A H -0.1002 0.3170 1.3391 0.082 Uiso 1 1 calc R U .
C26 C -0.2560(6) 0.1992(5) 1.2061(5) 0.0633(17) Uani 1 1 d . . .
H26A H -0.2693 0.1484 1.2377 0.076 Uiso 1 1 calc R U .
N1 N 0.3493(4) 0.4936(4) 1.0432(4) 0.0417(10) Uani 1 1 d . . .
N2 N -0.3387(4) 0.1645(4) 1.1007(4) 0.0423(10) Uani 1 1 d . . .
N3 N 0.4123(4) 0.4839(4) 0.8358(4) 0.0428(10) Uani 1 1 d . . .
N4 N 0.4246(4) 0.0846(4) 0.1229(4) 0.0477(11) Uani 1 1 d . . .
O1 O 0.6167(11) 0.9189(14) 1.3087(12) 0.070(4) Uani 0.5 1 d . U P
O1A O 0.5599(9) 0.8998(13) 1.2911(11) 0.055(3) Uani 0.5 1 d . U P
O2 O 0.7710(13) 0.9152(15) 1.2473(11) 0.067(4) Uani 0.5 1 d . U P
O2A O 0.7788(14) 0.9006(16) 1.2006(11) 0.069(4) Uani 0.5 1 d . U P
O3 O 0.5710(3) 0.9284(3) 1.0988(3) 0.0409(8) Uani 1 1 d . . .
O4 O 0.5590(3) 0.6940(3) 1.0850(3) 0.0438(8) 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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 Ni1 O4 180.0(2) 2_667 .
O4 Ni1 N3 89.96(14) 2_667 .
O4 Ni1 N3 90.04(14) . .
O4 Ni1 N3 90.04(14) 2_667 2_667
O4 Ni1 N3 89.96(14) . 2_667
N3 Ni1 N3 180.0(3) . 2_667
O4 Ni1 N1 89.24(14) 2_667 .
O4 Ni1 N1 90.76(14) . .
N3 Ni1 N1 93.15(16) . .
N3 Ni1 N1 86.85(16) 2_667 .
O4 Ni1 N1 90.76(14) 2_667 2_667
O4 Ni1 N1 89.24(14) . 2_667
N3 Ni1 N1 86.86(16) . 2_667
N3 Ni1 N1 93.15(16) 2_667 2_667
N1 Ni1 N1 180.0 . 2_667
O3 Ni2 O3 180.0 . 2_677
O3 Ni2 N4 89.79(15) . 2_666
O3 Ni2 N4 90.21(15) 2_677 2_666
O3 Ni2 N4 90.21(15) . 1_566
O3 Ni2 N4 89.79(15) 2_677 1_566
N4 Ni2 N4 180.0(2) 2_666 1_566
O3 Ni2 N2 89.57(14) . 1_665
O3 Ni2 N2 90.43(14) 2_677 1_665
N4 Ni2 N2 87.73(16) 2_666 1_665
N4 Ni2 N2 92.27(16) 1_566 1_665
O3 Ni2 N2 90.43(14) . 2_567
O3 Ni2 N2 89.57(14) 2_677 2_567
N4 Ni2 N2 92.27(16) 2_666 2_567
N4 Ni2 N2 87.73(16) 1_566 2_567
N2 Ni2 N2 180.0(2) 1_665 2_567
O1 Mo1 O2 88.3(6) . .
O1 Mo1 O3 112.6(6) . .
O2 Mo1 O3 115.0(6) . .
O1 Mo1 O4 115.5(6) . .
O2 Mo1 O4 113.3(6) . .
O3 Mo1 O4 110.72(15) . .
O1 Mo1 O2A 108.0(6) . .
O2 Mo1 O2A 19.8(6) . .
O3 Mo1 O2A 103.9(6) . .
O4 Mo1 O2A 105.2(5) . .
O1 Mo1 O1A 20.1(5) . .
O2 Mo1 O1A 108.4(6) . .
O3 Mo1 O1A 103.4(5) . .
O4 Mo1 O1A 105.1(4) . .
O2A Mo1 O1A 128.0(5) . .
C2 C1 N3 122.8(5) . .
C2 C1 H1A 118.6 . .
N3 C1 H1A 118.6 . .
C1 C2 C3 121.6(5) . .
C1 C2 H2A 119.2 . .
C3 C2 H2A 119.2 . .
C4 C3 C2 116.4(5) . .
C4 C3 C6 120.7(6) . .
C2 C3 C6 122.9(6) . .
C3 C4 C5 119.0(5) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N3 C5 C4 123.5(5) . .
N3 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C3 C6 C7 112.4(5) . .
C3 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C3 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C6 C7 C8 111.7(5) . .
C6 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
C9 C8 C7 113.0(5) . .
C9 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C13 C9 C10 116.0(6) . .
C13 C9 C8 122.2(7) . .
C10 C9 C8 121.8(6) . .
C11 C10 C9 120.8(6) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
N4 C11 C10 121.8(6) . .
N4 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
N4 C12 C13 124.2(6) . .
N4 C12 H12A 117.9 . .
C13 C12 H12A 117.9 . .
C12 C13 C9 120.1(6) . .
C12 C13 H13A 120.0 . .
C9 C13 H13A 120.0 . .
N1 C14 C15 123.1(6) . .
N1 C14 H14A 118.4 . .
C15 C14 H14A 118.4 . .
C16 C15 C14 120.4(6) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C17 C16 C15 116.7(6) . .
C17 C16 C19 122.1(6) . .
C15 C16 C19 121.1(6) . .
C18 C17 C16 119.3(6) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
N1 C18 C17 125.6(5) . .
N1 C18 H18A 117.2 . .
C17 C18 H18A 117.2 . .
C20 C19 C16 110.9(5) . .
C20 C19 H19A 109.5 . .
C16 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 108.0 . .
C19 C20 C21 111.9(5) . .
C19 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C24 C21 C20 113.4(5) . .
C24 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C24 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
N2 C22 C23 124.2(5) . .
N2 C22 H22A 117.9 . .
C23 C22 H22A 117.9 . .
C24 C23 C22 121.1(5) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C25 115.3(5) . .
C23 C24 C21 122.3(5) . .
C25 C24 C21 122.4(6) . .
C26 C25 C24 120.7(6) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
N2 C26 C25 124.7(5) . .
N2 C26 H26A 117.7 . .
C25 C26 H26A 117.7 . .
C14 N1 C18 114.8(5) . .
C14 N1 Ni1 120.3(4) . .
C18 N1 Ni1 124.8(4) . .
C22 N2 C26 114.0(5) . .
C22 N2 Ni2 121.2(4) . 1_445
C26 N2 Ni2 124.6(4) . 1_445
C5 N3 C1 116.7(4) . .
C5 N3 Ni1 124.3(3) . .
C1 N3 Ni1 119.0(3) . .
C12 N4 C11 117.2(5) . .
C12 N4 Ni2 121.4(4) . 1_544
C11 N4 Ni2 121.4(4) . 1_544
O1A O1 Mo1 99(2) . .
O1 O1A Mo1 61(2) . .
O2A O2 Mo1 94(3) . .
O2 O2A Mo1 67(3) . .
Mo1 O3 Ni2 176.45(19) . .
Mo1 O4 Ni1 171.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.064(3) 2_667
Ni1 O4 2.064(3) .
Ni1 N3 2.113(4) .
Ni1 N3 2.113(4) 2_667
Ni1 N1 2.136(4) .
Ni1 N1 2.136(4) 2_667
Ni2 O3 2.059(3) .
Ni2 O3 2.059(3) 2_677
Ni2 N4 2.137(4) 2_666
Ni2 N4 2.137(4) 1_566
Ni2 N2 2.153(4) 1_665
Ni2 N2 2.153(4) 2_567
Mo1 O1 1.650(14) .
Mo1 O2 1.681(15) .
Mo1 O3 1.740(3) .
Mo1 O4 1.757(3) .
Mo1 O2A 1.827(17) .
Mo1 O1A 1.863(13) .
C1 C2 1.350(7) .
C1 N3 1.353(6) .
C1 H1A 0.9300 .
C2 C3 1.387(8) .
C2 H2A 0.9300 .
C3 C4 1.379(8) .
C3 C6 1.510(7) .
C4 C5 1.410(7) .
C4 H4A 0.9300 .
C5 N3 1.322(6) .
C5 H5A 0.9300 .
C6 C7 1.520(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.514(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.522(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C13 1.366(8) .
C9 C10 1.389(9) .
C10 C11 1.364(8) .
C10 H10A 0.9300 .
C11 N4 1.329(7) .
C11 H11A 0.9300 .
C12 N4 1.319(7) .
C12 C13 1.346(8) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 N1 1.330(7) .
C14 C15 1.396(8) .
C14 H14A 0.9300 .
C15 C16 1.356(8) .
C15 H15A 0.9300 .
C16 C17 1.376(8) .
C16 C19 1.534(8) .
C17 C18 1.361(8) .
C17 H17A 0.9300 .
C18 N1 1.329(6) .
C18 H18A 0.9300 .
C19 C20 1.495(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.546(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C24 1.501(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N2 1.335(6) .
C22 C23 1.367(7) .
C22 H22A 0.9300 .
C23 C24 1.356(8) .
C23 H23A 0.9300 .
C24 C25 1.387(8) .
C25 C26 1.343(8) .
C25 H25A 0.9300 .
C26 N2 1.344(7) .
C26 H26A 0.9300 .
N2 Ni2 2.153(4) 1_445
N4 Ni2 2.137(4) 1_544
O1 O1A 0.647(15) .
O2 O2A 0.619(18) .
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 -0.007 0.000 0.001 672 126 ' '
