#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:14:57 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132638.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_4132638
loop_
_publ_author_name
'Lee, Seungkyu'
'Bürgi, Hans-Beat'
'Alshmimri, Sultan A.'
'Yaghi, Omar M.'
_publ_section_title
;
 Impact of Disordered Guest-Framework Interactions on the Crystallography
 of Metal-Organic Frameworks.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8958
_journal_page_last               8964
_journal_paper_doi               10.1021/jacs.8b05271
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.5(C129.36 H81.92 O64 Zr12)'
_chemical_formula_sum            'C64.5 H41 O28.5 Zr6'
_chemical_formula_weight         1819.29
_chemical_name_systematic        UiO-67
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6840(14)
_cell_length_b                   26.6840(14)
_cell_length_c                   26.6840(14)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.297
_cell_measurement_theta_min      2.869
_cell_volume                     19000.0(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6689
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        36.303
_diffrn_reflns_theta_max         36.303
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1071 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.6258. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    0.636
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL 110K in Fm-3m #225
CELL   26.6840   26.6840   26.6840     90.00     90.00     90.00
SPGR Fm-3m
# Solvent Accessible Volume =     12984
# Electrons Found in S.A.V. =      2384
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.111 0.111 0.111 !       1.43 eA-3
C102 1.000 0.498 0.242 !       1.05 eA-3
C103 0.342 0.345 0.155 !       0.76 eA-3
C104 0.827 0.177 0.177 !       0.74 eA-3
C105 0.712 0.155 0.345 !       0.73 eA-3
C106 1.000 0.500 0.000 !       0.69 eA-3
C107 0.618 0.118 0.118 !       0.68 eA-3
C108 0.366 0.135 0.173 !       0.66 eA-3
C109 0.250 0.250 0.250 !       0.66 eA-3
C110 0.315 0.056 0.056 !       0.65 eA-3
C111 0.521 0.027 0.209 !       0.62 eA-3
C112 0.500 0.074 0.166 !       0.58 eA-3
Q113 0.500 0.504 0.109 !       0.56 eA-3
C114 0.828 0.172 0.328 !       0.53 eA-3
C115 0.322 0.093 0.093 !       0.53 eA-3
;
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         280
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+414.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                246
_reflns_number_total             280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Uio-67_22defect_DMF_100K.cif
_cod_data_source_block           UiO-67_22defect_DMF_100K
_cod_original_cell_volume        19000(3)
_cod_original_formula_sum        'C64.50 H41 O28.50 Zr6'
_cod_database_code               4132638
_shelx_shelxl_version_number     2017/1
_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_max   0.762
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O0AA-Zr1
 2.18 with sigma of 0.02
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3 \\sim C4 \\sim C5 \\sim C2: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O2) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2) = Uanis(O1)
5. Others
 Fixed Sof: O3(0.385) C1(0.1925) C2(0.1925) C5(0.1925) C3(0.385) H3(0.385)
 C4(0.385) H4(0.385) O1(0.08333) O2(0.08333) H2(0.08333) O0AA(0.115)
 Fixed Uiso: H2(0.1) O0AA(0.1)
 Fixed X: H2(1.067301)
 Fixed Y: H2(0.567301)
 Fixed Z: H2(0.567301)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id UiO-67_22defect_DMF_100K
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, 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 1.000000 0.500000 0.59245(10) 0.0709(14) Uani 1 8 d DS T P . .
O3 O 1.0732(6) 0.500000 0.6319(5) 0.082(8) Uani 0.77 2 d S T P A 1
C1 C 1.1166(11) 0.500000 0.6166(11) 0.068(10) Uani 0.77 4 d S TU P A 1
C2 C 1.1574(8) 0.500000 0.6574(8) 0.096(10) Uani 0.77 4 d S TU P A 1
C5 C 1.2298(7) 0.500000 0.7298(7) 0.145(12) Uani 0.77 4 d S TU P A 1
C3 C 1.1423(7) 0.500000 0.7044(8) 0.139(8) Uani 0.77 2 d S TU P A 1
H3 H 1.107480 0.500000 0.711934 0.167 Uiso 0.77 2 calc RS T P A 1
C4 C 1.1774(7) 0.500000 0.7430(9) 0.167(9) Uani 0.77 2 d S TU P A 1
H4 H 1.167072 0.500000 0.777035 0.200 Uiso 0.77 2 calc RS T P A 1
O1 O 1.0415(10) 0.5415(10) 0.5415(10) 0.078(6) Uani 0.5 6 d S TU P B 1
O2 O 1.0494(10) 0.5494(10) 0.5494(10) 0.078(6) Uani 0.5 6 d S TU P B 2
H2 H 1.067301 0.567301 0.567301 0.100 Uiso 0.5 6 d S T P C 2
O0AA O 1.063(3) 0.500000 0.645(3) 0.100 Uiso 0.23 2 d DS T P A 1
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'
H H 0.0000 0.0000 '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
O1 Zr1 O1 98(3) 3_765 .
O1 Zr1 O1 64.6(14) . 74_645
O1 Zr1 O1 64.6(14) 3_765 74_645
O1 Zr1 O1 64.6(14) 3_765 76_565
O1 Zr1 O1 64.6(14) . 76_565
O1 Zr1 O1 98(3) 76_565 74_645
O1 Zr1 O2 107.5(8) 74_645 76_565
O1 Zr1 O2 69.9(4) . 76_565
O1 Zr1 O2 69.9(4) 3_765 76_565
O1 Zr1 O2 69.9(4) . 74_645
O1 Zr1 O2 9(2) 76_565 76_565
O1 Zr1 O2 9(2) 74_645 74_645
O1 Zr1 O2 69.9(4) 3_765 74_645
O1 Zr1 O2 9(2) 3_765 3_765
O1 Zr1 O2 107.5(8) 76_565 74_645
O1 Zr1 O2 107.5(8) . 3_765
O1 Zr1 O2 69.9(4) 76_565 3_765
O1 Zr1 O2 69.9(4) 74_645 3_765
O1 Zr1 O0AA 146.1(9) 74_645 76_565
O1 Zr1 O0AA 146.1(9) 74_645 .
O1 Zr1 O0AA 91(3) 74_645 74_645
O1 Zr1 O0AA 91(3) 3_765 3_765
O1 Zr1 O0AA 91(3) . 74_645
O1 Zr1 O0AA 146.1(9) . 3_765
O1 Zr1 O0AA 146.1(9) . 76_565
O1 Zr1 O0AA 146.1(9) 76_565 3_765
O1 Zr1 O0AA 146.1(9) 3_765 74_645
O1 Zr1 O0AA 91(3) 74_645 3_765
O1 Zr1 O0AA 91(3) 76_565 76_565
O1 Zr1 O0AA 146.1(9) 3_765 .
O1 Zr1 O0AA 91(3) 3_765 76_565
O1 Zr1 O0AA 91(3) . .
O1 Zr1 O0AA 91(3) 76_565 .
O1 Zr1 O0AA 146.1(9) 76_565 74_645
O2 Zr1 O2 117(2) 3_765 .
O2 Zr1 O2 74.0(11) 76_565 .
O2 Zr1 O2 74.0(11) 3_765 76_565
O2 Zr1 O2 74.0(11) 74_645 .
O0AA Zr1 O2 143.0(5) 74_645 76_565
O0AA Zr1 O2 143.0(5) . 74_645
O0AA Zr1 O2 143.0(5) 76_565 74_645
O0AA Zr1 O2 143.0(5) . 3_765
O0AA Zr1 O2 83(2) 74_645 74_645
O0AA Zr1 O2 83(2) 76_565 76_565
O0AA Zr1 O2 83(2) 3_765 3_765
O0AA Zr1 O2 83(2) 3_765 74_645
O0AA Zr1 O2 143.0(5) 3_765 76_565
O0AA Zr1 O2 143.0(5) 74_645 3_765
O0AA Zr1 O2 83(2) 76_565 3_765
O0AA Zr1 O2 83(2) . 76_565
O0AA Zr1 O0AA 66(3) 74_645 3_765
O0AA Zr1 O0AA 100(6) 74_645 76_565
O0AA Zr1 O0AA 66(3) . 76_565
O0AA Zr1 O0AA 66(3) 76_565 3_765
O0AA Zr1 O0AA 100(6) . 3_765
O0AA Zr1 O0AA 66(3) . 74_645
C1 O3 Zr1 132(2) . .
O3 C1 O3 129(4) 71_564 .
O3 C1 C2 116(2) 71_564 .
O3 C1 C2 116(2) . .
O3 C1 O0AA 137(4) . 71_564
O3 C1 O0AA 8.4(17) . .
O3 C1 O0AA 137(4) 71_564 .
O3 C1 O0AA 8.4(17) 71_564 71_564
C2 C1 O0AA 107(3) . 71_564
C2 C1 O0AA 107(3) . .
O0AA C1 O0AA 146(5) 71_564 .
C3 C2 C1 117.1(16) 71_564 .
C3 C2 C1 117.1(16) . .
C3 C2 C3 126(3) 71_564 .
C4 C5 C5 120.9(15) . 145_766
C4 C5 C5 120.9(15) 71_564 145_766
C4 C5 C4 118(3) . 71_564
C2 C3 C4 120(2) . .
C3 C4 C5 118(2) . .
Zr1 O1 Zr1 114.5(10) 101_756 56_556
Zr1 O1 Zr1 114.5(10) . 101_756
Zr1 O1 Zr1 114.5(10) . 56_556
Zr1 O2 Zr1 105.6(13) . 56_556
Zr1 O2 Zr1 105.6(13) 56_556 101_756
Zr1 O2 Zr1 105.6(13) . 101_756
C1 O0AA Zr1 112(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.074(12) 3_765
Zr1 O1 2.074(12) 76_565
Zr1 O1 2.074(12) .
Zr1 O1 2.074(12) 74_645
Zr1 O2 2.190(19) 76_565
Zr1 O2 2.190(19) 3_765
Zr1 O2 2.190(19) .
Zr1 O2 2.190(19) 74_645
Zr1 O0AA 2.18(2) 76_565
Zr1 O0AA 2.18(2) .
Zr1 O0AA 2.18(2) 74_645
Zr1 O0AA 2.18(2) 3_765
O3 C1 1.23(3) .
C1 C2 1.54(5) .
C1 O0AA 1.62(9) 71_564
C1 O0AA 1.62(9) .
C2 C3 1.32(2) 71_564
C2 C3 1.32(2) .
C5 C5 1.52(5) 145_766
C5 C4 1.44(2) 71_564
C5 C4 1.44(2) .
C3 C4 1.39(2) .
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 0.328 -0.008 -0.005 12833 2419 ' '
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 -0.848 -0.486 -0.267 13344.6 2913.8
