#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:44:51 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/54/4515433.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_4515433
loop_
_publ_author_name
'Xu, Xiaohui'
'Li, Shenhui'
'Liu, Qi'
'Liu, Zhiyu'
'Yan, Wei'
'Zhao, Ligong'
'Zhang, Wenhao'
'Zhang, Liang'
'Deng, Feng'
'Cong, Hengjiang'
'Deng, Hexiang'
_publ_section_title
;
 Isolated π-Interaction Sites in Mesoporous MOF Backbone for Repetitive
 and Reversible Dynamics in Water.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              973
_journal_page_last               981
_journal_paper_doi               10.1021/acsami.8b19211
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C216 Fe3 N12 O32 Zr6'
_chemical_formula_sum            'C216 Fe3 N12 O32 Zr6'
_chemical_formula_weight         3989.15
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.40240(10)
_cell_length_b                   25.40240(10)
_cell_length_c                   25.40240(10)
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      48.13
_cell_measurement_theta_min      2.46
_cell_volume                     16391.71(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51282
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        48.655
_diffrn_reflns_theta_max         48.655
_diffrn_reflns_theta_min         2.460
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.3626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1346 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.4837.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.404
_exptl_crystal_description       block
_exptl_crystal_F_000             1954
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0620
_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)+(0.0811P)²+32.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1397
_reflns_number_total             1560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b19211_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        16391.71(19)
_cod_database_code               4515433
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C8-C9
 1.339 with sigma of 0.02
 C6-C7 \\sim C9-C8
 with sigma of 0.02
 C8-C8_$1 \\sim C7-C7_$1
 with sigma of 0.02
 C8-C7 \\sim C8_$2-C7_$2
 with sigma of 0.02
 C6-C7_$2 \\sim C9-C8_$2
 with sigma of 0.02
 C8_$2-C8 \\sim C7_$2-C7
 with sigma of 0.02
 C2-C3_$1 \\sim C5-C4_$1
 with sigma of 0.02
 C11A-C12A \\sim C11-C12
 with sigma of 0.02
2. Restrained planarity
 C7, C7_$2, C8_$2, C8
 with sigma of 0.1
 C7_$2, C7, C8_$2, C8
 with sigma of 0.1
 C3, C3_$1, C4, C4_$1
 with sigma of 0.1
 C2, C5, C3, C4
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.12
Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(Fe1) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.1
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq: with sigma of 0.08 and sigma for terminal atoms of 1
Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C2)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(C10) = Uanis(C11) = Uanis(C12)
Uanis(Fe1) = Uanis(Fe1A)
Uanis(N1) = Uanis(N1A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
4. Others
 Fixed Sof: C7(0.5) C8(0.5) Fe1(0.03125) N1(0.125) C10(0.125) C11(0.25)
 C12(0.25) Fe1A(0.03125) C12A(0.25) C11A(0.25) N1A(0.125) C10A(0.125)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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
Zr1 Zr 0.59732(4) 0.500000 0.500000 0.0164(4) Uani 1 8 d S T P . .
O1 O 0.64030(16) 0.57602(17) 0.500000 0.0338(11) Uani 1 2 d S T P . .
O2 O 0.5481(2) 0.4519(2) 0.4519(2) 0.065(3) Uani 1 6 d S T P . .
C1 C 0.6249(3) 0.6249(3) 0.500000 0.045(3) Uani 1 4 d S T P . .
C2 C 0.6662(3) 0.6662(3) 0.500000 0.118(2) Uani 1 4 d DS T P . .
C5 C 0.7427(3) 0.7427(3) 0.500000 0.118(2) Uani 1 4 d DS TU P . .
C6 C 0.7855(4) 0.7855(4) 0.500000 0.172(5) Uani 1 4 d DS TU P A .
C7 C 0.7867(5) 0.8235(5) 0.4585(6) 0.172(5) Uani 0.5 1 d D U . A 1
C8 C 0.8244(5) 0.8611(5) 0.4587(6) 0.172(5) Uani 0.5 1 d D U . A 1
C9 C 0.8624(4) 0.8624(4) 0.500000 0.172(5) Uani 1 4 d DS TU P . .
Fe1 Fe 1.000000 1.000000 0.500000 0.063(3) Uani 0.5 16 d S TU P A 1
N1 N 1.000000 0.9235(6) 0.500000 0.036(4) Uani 0.5 4 d S TU P A 1
C10 C 0.9045(6) 0.9045(6) 0.500000 0.056(3) Uani 0.5 4 d S TU P A 1
C11 C 0.9566(6) 0.8873(6) 0.500000 0.056(3) Uani 0.5 2 d DS TU P A 1
C12 C 0.9731(6) 0.8356(6) 0.500000 0.056(3) Uani 0.5 2 d DS TU P A 1
C3 C 0.7173(3) 0.6517(4) 0.500000 0.118(2) Uani 1 2 d DS TU P B 2
C4 C 0.7560(4) 0.6914(3) 0.500000 0.118(2) Uani 1 2 d DS TU P B 2
Fe1A Fe 1.000000 1.000000 0.4593(5) 0.063(3) Uani 0.25 8 d S T P A 2
C12A C 0.9731(8) 0.8352(8) 0.4627(8) 0.056(3) Uani 0.25 1 d D . . A 2
C11A C 0.9558(9) 0.8866(8) 0.4664(9) 0.056(3) Uani 0.25 1 d D . . A 2
N1A N 1.000000 0.9198(8) 0.4652(8) 0.036(4) Uani 0.25 2 d S T P A 2
C10A C 0.9056(9) 0.9056(9) 0.4643(12) 0.056(3) Uani 0.25 2 d S T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
Zr1 Zr1 Zr1 60.0 9 5
Zr1 Zr1 Zr1 90.000(1) 29_666 5
Zr1 Zr1 Zr1 60.0 33_666 5
Zr1 Zr1 Zr1 90.000(1) 33_666 9
Zr1 Zr1 Zr1 60.0 29_666 9
Zr1 Zr1 Zr1 60.0 33_666 29_666
O1 Zr1 Zr1 164.48(11) 43 33_666
O1 Zr1 Zr1 74.48(11) . 5
O1 Zr1 Zr1 110.37(7) . 9
O1 Zr1 Zr1 74.48(11) 17_556 33_666
O1 Zr1 Zr1 164.48(11) 17_556 9
O1 Zr1 Zr1 110.37(7) 27_565 33_666
O1 Zr1 Zr1 110.37(7) 17_556 5
O1 Zr1 Zr1 110.37(7) . 33_666
O1 Zr1 Zr1 74.48(11) 43 9
O1 Zr1 Zr1 110.37(7) 43 29_666
O1 Zr1 Zr1 164.48(11) 27_565 5
O1 Zr1 Zr1 110.37(7) 17_556 29_666
O1 Zr1 Zr1 110.37(7) 43 5
O1 Zr1 Zr1 74.48(11) 27_565 29_666
O1 Zr1 Zr1 164.48(11) . 29_666
O1 Zr1 Zr1 110.37(7) 27_565 9
O1 Zr1 O1 75.98(10) 17_556 27_565
O1 Zr1 O1 121.0(2) 43 17_556
O1 Zr1 O1 75.98(10) 43 27_565
O1 Zr1 O1 75.98(10) 43 .
O1 Zr1 O1 121.0(2) 27_565 .
O1 Zr1 O1 75.98(10) 17_556 .
O2 Zr1 Zr1 34.98(13) 27_565 33_666
O2 Zr1 Zr1 89.5(2) 27_565 29_666
O2 Zr1 Zr1 89.5(2) 4_566 33_666
O2 Zr1 Zr1 89.5(2) 26_556 33_666
O2 Zr1 Zr1 34.98(13) 26_556 9
O2 Zr1 Zr1 89.5(2) 4_566 29_666
O2 Zr1 Zr1 89.5(2) 26_556 5
O2 Zr1 Zr1 89.5(2) . 9
O2 Zr1 Zr1 34.98(13) 26_556 29_666
O2 Zr1 Zr1 89.5(2) . 5
O2 Zr1 Zr1 34.98(13) . 33_666
O2 Zr1 Zr1 34.98(13) 4_566 5
O2 Zr1 Zr1 34.98(13) 27_565 5
O2 Zr1 Zr1 34.98(13) 4_566 9
O2 Zr1 Zr1 89.5(2) 27_565 9
O2 Zr1 Zr1 34.98(13) . 29_666
O2 Zr1 O1 141.92(4) . .
O2 Zr1 O1 77.8(2) . 17_556
O2 Zr1 O1 141.92(4) 4_566 27_565
O2 Zr1 O1 77.8(2) 4_566 .
O2 Zr1 O1 77.8(2) 27_565 17_556
O2 Zr1 O1 77.8(2) 27_565 .
O2 Zr1 O1 77.8(2) 26_556 27_565
O2 Zr1 O1 141.92(4) 26_556 .
O2 Zr1 O1 141.92(4) 4_566 17_556
O2 Zr1 O1 141.92(4) . 43
O2 Zr1 O1 77.8(2) . 27_565
O2 Zr1 O1 77.8(2) 4_566 43
O2 Zr1 O1 141.92(4) 27_565 27_565
O2 Zr1 O1 141.92(4) 27_565 43
O2 Zr1 O1 77.8(2) 26_556 43
O2 Zr1 O1 141.92(4) 26_556 17_556
O2 Zr1 O2 108.3(6) . 4_566
O2 Zr1 O2 70.0(3) 4_566 27_565
O2 Zr1 O2 70.0(3) . 26_556
O2 Zr1 O2 70.0(3) 4_566 26_556
O2 Zr1 O2 70.0(3) . 27_565
O2 Zr1 O2 108.3(6) 27_565 26_556
C1 O1 Zr1 133.0(5) . .
Zr1 O2 Zr1 110.0(3) . 33_666
Zr1 O2 Zr1 110.0(3) 33_666 29_666
Zr1 O2 Zr1 110.0(3) . 29_666
O1 C1 O1 125.1(8) . 13_556
O1 C1 C2 117.5(4) . .
O1 C1 C2 117.5(4) 13_556 .
C3 C2 C1 119.3(6) . .
C3 C2 C1 119.3(6) 38 .
C3 C2 C3 121.5(12) . 38
C4 C5 C6 120.5(6) 38 .
C4 C5 C6 120.5(6) . .
C4 C5 C4 119.0(12) 38 .
C7 C6 C5 119.5(7) 38 .
C7 C6 C5 119.5(7) 26_556 .
C7 C6 C5 119.5(7) 13_556 .
C7 C6 C5 119.5(7) . .
C7 C6 C7 55.1(10) . 38
C7 C6 C7 120.9(13) 26_556 38
C7 C6 C7 94.9(12) 26_556 .
C7 C6 C7 55.1(10) 13_556 26_556
C7 C6 C7 120.9(13) 13_556 .
C7 C6 C7 94.9(12) 13_556 38
C6 C7 C8 91.7(8) . 38
C7 C7 C6 62.5(5) 38 .
C7 C7 C8 89.9(4) 38 .
C7 C7 C8 45.7(6) 38 38
C8 C7 C6 119.4(9) . .
C8 C7 C8 44.2(7) . 38
C7 C8 C7 44.3(7) . 38
C7 C8 C9 119.8(9) . .
C8 C8 C7 45.7(6) 38 38
C8 C8 C7 90.1(4) 38 .
C8 C8 C9 62.5(5) 38 .
C9 C8 C7 91.9(8) . 38
C8 C9 C8 55.1(10) 26_556 13_556
C8 C9 C8 120.8(13) . 13_556
C8 C9 C8 55.1(10) . 38
C8 C9 C8 94.8(12) . 26_556
C8 C9 C8 120.8(13) 38 26_556
C8 C9 C8 94.8(12) 38 13_556
C8 C9 C10 119.6(7) 26_556 .
C8 C9 C10 119.6(7) 38 .
C8 C9 C10 119.6(7) 13_556 .
C8 C9 C10 119.6(7) . .
C8 C9 C10A 93.1(10) 13_556 26_556
C8 C9 C10A 143.0(9) . 26_556
C8 C9 C10A 93.1(10) 26_556 26_556
C8 C9 C10A 143.0(9) 38 26_556
C10 C9 C10A 30.3(10) . 26_556
C10A C9 C10A 61(2) 26_556 .
N1 Fe1 N1 90.000(5) . 13_556
N1 Fe1 N1 90.000(1) 25_776 13_556
N1 Fe1 N1 180.0 37_775 13_556
N1 Fe1 N1 90.000(1) . 37_775
N1 Fe1 N1 180.0 . 25_776
N1 Fe1 N1 90.000(2) 37_775 25_776
C11 N1 Fe1 129.8(8) . .
C11 N1 Fe1 129.8(8) 3_756 .
C11 N1 C11 100.3(15) . 3_756
C11 C10 C9 116.8(10) . .
C11 C10 C9 116.8(10) 13_556 .
C11 C10 C11 126(2) . 13_556
C10 C11 N1 122.0(14) . .
C12 C11 N1 112.1(13) . .
C12 C11 C10 125.9(15) . .
C12 C12 C11 107.7(9) 3_756 .
C2 C3 C4 118.5(10) . .
C5 C4 C3 121.2(10) . .
N1A Fe1A N1A 89.69(11) . 37_775
C12A C12A C11A 108.5(13) 28_755 .
C12A C11A N1A 108.3(19) . .
C10A C11A C12A 129(2) . .
C10A C11A N1A 122(2) . .
C11A N1A Fe1A 127.0(11) 28_755 .
C11A N1A Fe1A 126.9(11) . .
C11A N1A C11A 106(2) 28_755 .
C11A N1A N1A 88.8(12) . 26_556
C11A N1A N1A 88.8(12) 28_755 26_556
N1A N1A Fe1A 94.2(7) 26_556 .
C9 C10A C10A 59.7(10) . 26_556
C11A C10A C9 109.6(15) . .
C11A C10A C9 109.6(15) 38 .
C11A C10A C10A 87.8(15) 38 26_556
C11A C10A C10A 87.8(15) . 26_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.4961(14) 5
Zr1 Zr1 3.4961(14) 9
Zr1 Zr1 3.4961(14) 29_666
Zr1 Zr1 3.4961(14) 33_666
Zr1 O1 2.218(4) 17_556
Zr1 O1 2.218(4) 43
Zr1 O1 2.218(4) .
Zr1 O1 2.218(4) 27_565
Zr1 O2 2.134(4) 26_556
Zr1 O2 2.134(4) 27_565
Zr1 O2 2.133(4) .
Zr1 O2 2.134(4) 4_566
O1 C1 1.301(6) .
C1 C2 1.483(16) .
C2 C3 1.350(10) .
C2 C3 1.350(10) 38
C5 C6 1.535(18) .
C5 C4 1.346(9) 38
C5 C4 1.346(9) .
C6 C7 1.429(12) 13_556
C6 C7 1.429(12) 38
C6 C7 1.429(12) .
C6 C7 1.429(12) 26_556
C7 C7 1.32(2) 38
C7 C8 1.892(19) 38
C7 C8 1.355(17) .
C8 C8 1.32(2) 38
C8 C9 1.426(11) .
C9 C10 1.51(3) .
C9 C10A 1.80(3) 26_556
C9 C10A 1.80(3) .
Fe1 N1 1.943(15) .
Fe1 N1 1.943(15) 25_776
Fe1 N1 1.943(15) 37_775
Fe1 N1 1.943(15) 13_556
N1 C11 1.435(17) .
N1 C11 1.436(18) 3_756
C10 C11 1.394(18) 13_556
C10 C11 1.394(18) .
C11 C12 1.380(16) .
C12 C12 1.36(3) 3_756
C3 C4 1.409(12) .
Fe1A Fe1A 2.07(3) 25_776
Fe1A N1A 2.04(2) 2_775
Fe1A N1A 2.04(2) .
Fe1A N1A 2.04(2) 37_775
Fe1A N1A 2.04(2) 38
C12A C12A 1.37(4) 28_755
C12A C12A 1.90(4) 26_556
C12A C11A 1.380(19) .
C11A C11A 1.71(4) 26_556
C11A N1A 1.40(2) .
C11A C10A 1.37(2) .
N1A N1A 1.77(4) 26_556
C10A C10A 1.81(6) 26_556
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.528 -0.639 -0.609 12533.8 232.2
