#------------------------------------------------------------------------------
#$Date: 2022-07-03 01:49:45 +0300 (Sun, 03 Jul 2022) $
#$Revision: 276500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710668.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_7710668
loop_
_publ_author_name
'Guo, Fua-An'
'Zhou, Kang'
'Liu, Jiaqi'
'Li, Xingyu'
'Wang, Hao'
_publ_section_title
;
 A Microporous Zr6@Zr-MOF for the Separation of Xe and Kr
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01108E
_journal_year                    2022
_chemical_formula_moiety
'C372 H204 O256 Zr48, 6(C2.965 O11.985 Zr2.224)'
_chemical_formula_sum            'C389.79 H204 O327.91 Zr61.34'
_chemical_formula_weight         15728.99
_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_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   29.9798(6)
_cell_length_b                   29.9798(6)
_cell_length_c                   29.9798(6)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.269
_cell_measurement_theta_min      2.553
_cell_volume                     26945.5(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         2.084
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       block
_exptl_crystal_F_000             7620
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0775
_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)+(0.0925P)²+242.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3953
_reflns_number_total             4762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01108e2.cif
_cod_data_source_block           664_gfa_0m
_cod_original_cell_volume        26945.5(16)
_cod_database_code               7710668
_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   0.821
_shelx_estimated_absorpt_t_min   0.821
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3. Others
 Sof(Zr4)=0.125*FVAR(2)
 Sof(Zr3)=Sof(C10)=Sof(C11)=0.25*FVAR(2)
 Sof(O9)=Sof(O10)=Sof(O12)=Sof(O13)=0.5*FVAR(2)
 Fixed Sof: O3(0.5) O3A(0.5) O5(0.25) O5A(0.25) O6(0.25) O6A(0.25) C9(0.25)
 H9(0.25) O11(0.01563)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.18085(2) 0.18085(2) 0.26388(3) 0.0240(2) Uani 1 2 d S TU P . .
Zr2 Zr 0.29110(2) 0.20809(3) 0.29110(2) 0.0271(3) Uani 1 2 d S T P . .
O1 O 0.13658(15) 0.19969(17) 0.32019(15) 0.0341(9) Uani 1 1 d . U . . .
O2 O 0.15227(16) 0.27133(17) 0.33495(16) 0.0353(9) Uani 1 1 d . U . . .
O3 O 0.1653(4) 0.1110(4) 0.2429(5) 0.045(3) Uani 0.5 1 d . U P . 2
O3A O 0.1816(4) 0.1134(4) 0.2332(5) 0.043(2) Uani 0.5 1 d . U P . 1
O4 O 0.1944(2) 0.1944(2) 0.1944(2) 0.024(2) Uani 1 6 d S T P . .
O5 O 0.2481(3) 0.1559(5) 0.2481(3) 0.0243(15) Uani 0.5 2 d S TU P . 2
O5A O 0.2478(3) 0.1801(5) 0.2478(3) 0.0251(13) Uani 0.5 2 d S TU P . 1
O6 O 0.2246(3) 0.2246(3) 0.3171(5) 0.0255(14) Uani 0.5 2 d S TU P . 1
O6A O 0.2227(3) 0.2227(3) 0.2913(5) 0.0251(10) Uani 0.5 2 d S TU P . 2
O7 O 0.2764(2) 0.2764(2) 0.2764(2) 0.027(2) Uani 1 6 d S T P . .
O8 O 0.3001(3) 0.2335(3) 0.3613(2) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.1321(2) 0.2348(3) 0.3432(2) 0.0348(8) Uani 1 1 d . U . . .
C2 C 0.1025(2) 0.2338(3) 0.3829(2) 0.0379(9) Uani 1 1 d . U . . .
C3 C 0.0880(3) 0.1942(3) 0.3991(2) 0.0405(10) Uani 1 1 d . U . . .
H3 H 0.096200 0.167432 0.384311 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0615(2) 0.1921(3) 0.4371(2) 0.0399(10) Uani 1 1 d . U . . .
H4 H 0.051961 0.164092 0.448488 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0492(2) 0.2307(3) 0.4579(2) 0.0369(9) Uani 1 1 d . U . . .
C6 C 0.0635(3) 0.2704(3) 0.4410(2) 0.0414(10) Uani 1 1 d . U . . .
H6 H 0.055517 0.297336 0.455694 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0896(2) 0.2724(3) 0.4029(2) 0.0410(10) Uani 1 1 d . U . . .
H7 H 0.098332 0.300341 0.390805 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0225(3) 0.2307(4) 0.500000 0.0347(13) Uani 1 2 d S TU P . .
C9 C 0.2027(6) 0.0990(8) 0.2027(6) 0.044(3) Uani 0.5 2 d S TU P . 1
H9 H 0.193365 0.070173 0.193365 0.053 Uiso 0.5 2 calc R U P . 1
Zr3 Zr 0.500000 0.000000 0.41726(6) 0.0405(6) Uani 0.741(5) 4 d S T P A 1
Zr4 Zr 0.500000 0.08314(11) 0.500000 0.0445(8) Uani 0.741(5) 8 d S T P A 1
O9 O 0.4348(4) 0.000000 0.3813(4) 0.060(3) Uani 0.741(5) 2 d S TU P A 1
O10 O 0.500000 -0.0622(6) 0.3778(4) 0.082(5) Uani 0.741(5) 2 d S T P A 1
O11 O 0.500000 0.000000 0.500000 0.018(14) Uani 0.2501 16 d S T P . .
O12 O 0.5418(3) 0.0427(6) 0.4582(3) 0.092(6) Uani 0.741(5) 2 d S T P A 1
O13 O 0.500000 0.1250(7) 0.5598(7) 0.129(8) Uani 0.741(5) 2 d S T P A 1
C10 C 0.3948(5) 0.000000 0.3948(5) 0.061(3) Uani 0.741(5) 4 d S TU P A 1
C11 C 0.3608(5) 0.000000 0.3608(5) 0.064(4) Uani 0.741(5) 4 d S TU 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
_geom_angle_publ_flag
O1 Zr1 O1 74.1(2) 38 . ?
O1 Zr1 O3 72.9(4) . 38 ?
O1 Zr1 O3 109.1(4) . . ?
O1 Zr1 O3 109.1(4) 38 38 ?
O1 Zr1 O3 72.9(4) 38 . ?
O1 Zr1 O3A 76.6(4) 38 . ?
O1 Zr1 O3A 123.6(3) . . ?
O1 Zr1 O3A 123.6(3) 38 38 ?
O1 Zr1 O3A 76.6(4) . 38 ?
O3 Zr1 O3 62.0(6) . 38 ?
O3A Zr1 O3 72.8(4) . 38 ?
O3A Zr1 O3 14.8(4) 38 38 ?
O3A Zr1 O3A 81.2(7) . 38 ?
O4 Zr1 O1 142.88(12) . 38 ?
O4 Zr1 O1 142.88(12) . . ?
O4 Zr1 O3 86.8(4) . 38 ?
O4 Zr1 O3 86.8(4) . . ?
O4 Zr1 O3A 76.6(4) . 38 ?
O4 Zr1 O3A 76.6(4) . . ?
O4 Zr1 O5 71.6(3) . . ?
O4 Zr1 O5 71.6(3) . 9 ?
O5 Zr1 O1 142.9(3) . . ?
O5 Zr1 O1 74.2(3) 9 . ?
O5 Zr1 O1 74.2(3) . 38 ?
O5 Zr1 O1 142.9(3) 9 38 ?
O5 Zr1 O3 79.2(5) . . ?
O5 Zr1 O3 136.6(5) . 38 ?
O5 Zr1 O3 136.6(5) 9 . ?
O5 Zr1 O3 79.2(5) 9 38 ?
O5 Zr1 O5 125.1(6) . 9 ?
O5A Zr1 O1 85.6(3) 9 . ?
O5A Zr1 O1 139.6(4) . . ?
O5A Zr1 O1 139.6(4) 9 38 ?
O5A Zr1 O1 85.6(3) . 38 ?
O5A Zr1 O3 147.5(5) . 38 ?
O5A Zr1 O3 97.3(5) 9 38 ?
O5A Zr1 O3A 142.0(5) . 38 ?
O5A Zr1 O3A 83.3(5) 9 38 ?
O5A Zr1 O3A 142.0(5) 9 . ?
O5A Zr1 O3A 83.3(5) . . ?
O5A Zr1 O4 66.1(4) 9 . ?
O5A Zr1 O4 66.1(4) . . ?
O5A Zr1 O5 106.8(6) . 9 ?
O5A Zr1 O5 19.2(4) 9 9 ?
O5A Zr1 O5A 88.0(7) . 9 ?
O6A Zr1 O1 84.3(3) . . ?
O6A Zr1 O1 84.3(3) . 38 ?
O6A Zr1 O3 148.5(3) . . ?
O6A Zr1 O3 148.5(3) . 38 ?
O6A Zr1 O4 99.5(5) . . ?
O6A Zr1 O5 73.7(4) . . ?
O6A Zr1 O5 73.7(4) . 9 ?
O6A Zr1 O5A 58.7(4) . 9 ?
O2 Zr2 Zr1 73.07(13) 38 . ?
O2 Zr2 Zr1 108.82(14) 5 . ?
O2 Zr2 O2 75.3(3) 38 5 ?
O2 Zr2 O5 71.5(3) 38 . ?
O2 Zr2 O5 71.5(3) 5 . ?
O2 Zr2 O8 115.8(3) 5 . ?
O2 Zr2 O8 74.5(2) 38 . ?
O2 Zr2 O8 74.5(2) 5 48 ?
O2 Zr2 O8 115.8(3) 38 48 ?
O5 Zr2 Zr1 38.40(17) . . ?
O5A Zr2 Zr1 31.34(10) . . ?
O5A Zr2 O2 84.0(3) . 38 ?
O5A Zr2 O2 84.0(3) . 5 ?
O5A Zr2 O6 74.9(4) . 5 ?
O5A Zr2 O6 74.9(4) . . ?
O5A Zr2 O6A 57.3(4) . 5 ?
O5A Zr2 O7 97.7(5) . . ?
O5A Zr2 O8 144.8(2) . 48 ?
O5A Zr2 O8 144.8(2) . . ?
O6 Zr2 Zr1 43.9(4) . . ?
O6 Zr2 Zr1 100.2(4) 5 . ?
O6 Zr2 O2 73.5(3) 5 5 ?
O6 Zr2 O2 143.7(3) 5 38 ?
O6 Zr2 O2 143.7(3) . 5 ?
O6 Zr2 O2 73.5(3) . 38 ?
O6 Zr2 O6 126.4(6) 5 . ?
O6 Zr2 O8 72.6(4) . . ?
O6 Zr2 O8 72.5(4) 5 48 ?
O6 Zr2 O8 136.7(4) . 48 ?
O6 Zr2 O8 136.7(4) 5 . ?
O6A Zr2 Zr1 29.1(4) . . ?
O6A Zr2 Zr1 79.8(4) 5 . ?
O6A Zr2 O2 137.8(4) . 5 ?
O6A Zr2 O2 84.0(3) . 38 ?
O6A Zr2 O2 84.0(3) 5 5 ?
O6A Zr2 O2 137.8(4) 5 38 ?
O6A Zr2 O5 67.2(4) 5 . ?
O6A Zr2 O5 67.2(4) . . ?
O6A Zr2 O6 107.6(6) . 5 ?
O6A Zr2 O6 20.8(4) 5 5 ?
O6A Zr2 O7 66.4(4) 5 . ?
O6A Zr2 O7 66.4(4) . . ?
O6A Zr2 O8 92.5(5) . . ?
O6A Zr2 O8 147.3(4) 5 . ?
O7 Zr2 Zr1 89.0(2) . . ?
O7 Zr2 O2 142.37(13) . 38 ?
O7 Zr2 O2 142.37(13) . 5 ?
O7 Zr2 O5 113.8(4) . . ?
O7 Zr2 O6 70.8(3) . 5 ?
O7 Zr2 O6 70.8(3) . . ?
O7 Zr2 O8 83.8(3) . . ?
O7 Zr2 O8 83.8(3) . 48 ?
O8 Zr2 Zr1 114.1(2) . . ?
O8 Zr2 Zr1 171.1(2) 48 . ?
O8 Zr2 O5 141.7(2) . . ?
O8 Zr2 O5 141.7(2) 48 . ?
O8 Zr2 O8 70.3(4) . 48 ?
C1 O1 Zr1 133.6(4) . . ?
C1 O2 Zr2 134.9(4) . 9 ?
C9 O3A Zr1 130.9(14) . . ?
Zr1 O4 Zr1 109.0(3) 5 . ?
Zr1 O4 Zr1 109.0(3) 5 9 ?
Zr1 O4 Zr1 109.0(3) 9 . ?
Zr1 O5 Zr1 106.2(5) . 5 ?
Zr1 O5 Zr2 98.9(4) . . ?
Zr1 O5 Zr2 98.9(4) 5 . ?
Zr1 O5A Zr1 117.0(6) . 5 ?
Zr2 O5A Zr1 118.1(4) . 5 ?
Zr2 O5A Zr1 118.1(4) . . ?
Zr2 O6 Zr1 97.7(4) 9 . ?
Zr2 O6 Zr1 97.7(4) . . ?
Zr2 O6 Zr2 106.4(5) 9 . ?
Zr1 O6A Zr2 119.5(4) . . ?
Zr1 O6A Zr2 119.5(4) . 9 ?
Zr2 O6A Zr2 114.1(6) 9 . ?
Zr2 O7 Zr2 110.5(3) 5 . ?
Zr2 O7 Zr2 110.5(3) 9 . ?
Zr2 O7 Zr2 110.5(3) 9 5 ?
O1 C1 O2 123.8(6) . . ?
O1 C1 C2 119.0(7) . . ?
O2 C1 C2 117.2(7) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C7 119.9(7) . . ?
C7 C2 C1 120.4(7) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 C8 122.1(8) . . ?
C6 C5 C8 118.8(8) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 119.2(8) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C5 C8 C5 115.2(9) . 26_556 ?
C8 C8 C5 122.4(4) 3_556 26_556 ?
C8 C8 C5 122.4(4) 3_556 . ?
O3A C9 O3A 133(3) 48 . ?
O3A C9 H9 113.6 48 . ?
O3A C9 H9 113.6 . . ?
Zr3 Zr3 Zr3 90.0 45_655 21_556 ?
Zr3 Zr3 Zr4 60.08(2) 21_556 25_656 ?
Zr3 Zr3 Zr4 60.08(2) 45_655 25_656 ?
O9 Zr3 Zr3 163.9(3) 2_655 21_556 ?
O9 Zr3 Zr3 73.9(3) 2_655 45_655 ?
O9 Zr3 Zr3 163.9(3) . 45_655 ?
O9 Zr3 Zr3 73.9(3) . 21_556 ?
O9 Zr3 Zr4 109.9(2) . 25_656 ?
O9 Zr3 Zr4 109.9(2) 2_655 25_656 ?
O9 Zr3 O9 122.2(6) . 2_655 ?
O9 Zr3 O11 118.9(3) 2_655 . ?
O9 Zr3 O11 118.9(3) . . ?
O10 Zr3 Zr3 112.3(2) . 21_556 ?
O10 Zr3 Zr3 112.3(2) 2_655 21_556 ?
O10 Zr3 Zr3 112.3(2) . 45_655 ?
O10 Zr3 Zr3 112.3(2) 2_655 45_655 ?
O10 Zr3 Zr4 167.5(4) 2_655 25_656 ?
O10 Zr3 Zr4 77.3(4) . 25_656 ?
O10 Zr3 O9 75.0(2) 2_655 2_655 ?
O10 Zr3 O9 75.0(2) 2_655 . ?
O10 Zr3 O9 75.0(2) . . ?
O10 Zr3 O9 75.0(2) . 2_655 ?
O10 Zr3 O10 115.2(8) . 2_655 ?
O10 Zr3 O11 122.4(4) 2_655 . ?
O10 Zr3 O11 122.4(4) . . ?
O11 Zr3 Zr3 45.0 . 45_655 ?
O11 Zr3 Zr3 45.0 . 21_556 ?
O11 Zr3 Zr4 45.14(4) . 25_656 ?
O12 Zr3 Zr3 36.1(4) 27 45_655 ?
O12 Zr3 Zr3 90.4(4) . 21_556 ?
O12 Zr3 Zr3 36.1(4) 28_655 21_556 ?
O12 Zr3 Zr3 90.4(4) 2_655 45_655 ?
O12 Zr3 Zr3 90.4(4) 28_655 45_655 ?
O12 Zr3 Zr3 90.4(4) 27 21_556 ?
O12 Zr3 Zr3 36.1(4) 2_655 21_556 ?
O12 Zr3 Zr3 36.1(4) . 45_655 ?
O12 Zr3 Zr4 35.2(3) 2_655 25_656 ?
O12 Zr3 Zr4 91.0(4) 28_655 25_656 ?
O12 Zr3 Zr4 91.0(4) . 25_656 ?
O12 Zr3 Zr4 35.2(3) 27 25_656 ?
O12 Zr3 O9 141.1(3) . . ?
O12 Zr3 O9 76.6(4) . 2_655 ?
O12 Zr3 O9 76.6(4) 27 2_655 ?
O12 Zr3 O9 76.6(4) 28_655 . ?
O12 Zr3 O9 141.1(3) 2_655 2_655 ?
O12 Zr3 O9 141.1(3) 28_655 2_655 ?
O12 Zr3 O9 76.6(4) 2_655 . ?
O12 Zr3 O9 141.1(3) 27 . ?
O12 Zr3 O10 143.2(3) 28_655 . ?
O12 Zr3 O10 78.8(5) 27 . ?
O12 Zr3 O10 78.8(5) 28_655 2_655 ?
O12 Zr3 O10 78.8(5) . 2_655 ?
O12 Zr3 O10 143.2(3) 27 2_655 ?
O12 Zr3 O10 78.8(5) 2_655 . ?
O12 Zr3 O10 143.2(3) . . ?
O12 Zr3 O10 143.2(3) 2_655 2_655 ?
O12 Zr3 O11 55.5(4) . . ?
O12 Zr3 O11 55.5(4) 28_655 . ?
O12 Zr3 O11 55.5(4) 27 . ?
O12 Zr3 O11 55.5(4) 2_655 . ?
O12 Zr3 O12 111.1(9) 2_655 . ?
O12 Zr3 O12 72.2(7) 2_655 28_655 ?
O12 Zr3 O12 111.1(9) 28_655 27 ?
O12 Zr3 O12 72.2(7) 27 . ?
O12 Zr3 O12 70.4(6) 28_655 . ?
O12 Zr3 O12 70.4(6) 2_655 27 ?
Zr3 Zr4 Zr3 89.73(8) 21_556 45_655 ?
Zr3 Zr4 Zr3 59.84(5) . 21_556 ?
Zr3 Zr4 Zr3 59.84(5) . 45_655 ?
O11 Zr4 Zr3 44.86(4) . 45_655 ?
O11 Zr4 Zr3 44.86(4) . 21_556 ?
O11 Zr4 Zr3 44.86(4) . . ?
O12 Zr4 Zr3 90.6(4) . 21_556 ?
O12 Zr4 Zr3 90.6(4) 26_556 . ?
O12 Zr4 Zr3 35.7(3) . . ?
O12 Zr4 Zr3 90.6(4) 3_656 . ?
O12 Zr4 Zr3 90.6(4) 28_655 45_655 ?
O12 Zr4 Zr3 35.7(3) 28_655 21_556 ?
O12 Zr4 Zr3 90.6(4) 3_656 45_655 ?
O12 Zr4 Zr3 35.7(3) . 45_655 ?
O12 Zr4 Zr3 90.6(4) 26_556 21_556 ?
O12 Zr4 Zr3 35.7(3) 26_556 45_655 ?
O12 Zr4 Zr3 35.7(3) 3_656 21_556 ?
O12 Zr4 Zr3 35.7(3) 28_655 . ?
O12 Zr4 O11 55.6(5) 3_656 . ?
O12 Zr4 O11 55.6(5) 28_655 . ?
O12 Zr4 O11 55.6(5) 26_556 . ?
O12 Zr4 O11 55.6(5) . . ?
O12 Zr4 O12 111.1(10) . 3_656 ?
O12 Zr4 O12 71.4(5) 28_655 3_656 ?
O12 Zr4 O12 111.1(10) 28_655 26_556 ?
O12 Zr4 O12 71.4(5) 26_556 3_656 ?
O12 Zr4 O12 71.4(5) . 26_556 ?
O12 Zr4 O12 71.4(5) . 28_655 ?
O12 Zr4 O13 143.32(18) . 46_656 ?
O12 Zr4 O13 143.32(18) 3_656 26_556 ?
O12 Zr4 O13 81.2(6) 28_655 26_556 ?
O12 Zr4 O13 81.2(6) 28_655 46_656 ?
O12 Zr4 O13 143.32(19) . . ?
O12 Zr4 O13 143.32(18) 3_656 21_556 ?
O12 Zr4 O13 81.2(6) 26_556 . ?
O12 Zr4 O13 81.2(6) 26_556 21_556 ?
O12 Zr4 O13 143.32(18) 28_655 . ?
O12 Zr4 O13 81.2(6) 3_656 46_656 ?
O12 Zr4 O13 81.2(6) 3_656 . ?
O12 Zr4 O13 143.32(18) 28_655 21_556 ?
O12 Zr4 O13 143.32(18) 26_556 46_656 ?
O12 Zr4 O13 143.32(19) 26_556 26_556 ?
O12 Zr4 O13 81.2(6) . 26_556 ?
O12 Zr4 O13 81.2(6) . 21_556 ?
O13 Zr4 Zr3 169.8(6) 21_556 21_556 ?
O13 Zr4 Zr3 80.1(6) 21_556 45_655 ?
O13 Zr4 Zr3 114.0(4) . 45_655 ?
O13 Zr4 Zr3 114.0(4) 21_556 . ?
O13 Zr4 Zr3 80.1(6) 26_556 . ?
O13 Zr4 Zr3 114.0(4) 26_556 45_655 ?
O13 Zr4 Zr3 114.0(4) . 21_556 ?
O13 Zr4 Zr3 80.1(6) 46_656 21_556 ?
O13 Zr4 Zr3 169.8(6) 46_656 45_655 ?
O13 Zr4 Zr3 169.8(6) . . ?
O13 Zr4 Zr3 114.0(4) 26_556 21_556 ?
O13 Zr4 Zr3 114.0(4) 46_656 . ?
O13 Zr4 O11 125.0(6) 46_656 . ?
O13 Zr4 O11 125.0(6) 21_556 . ?
O13 Zr4 O11 125.0(6) . . ?
O13 Zr4 O11 125.0(6) 26_556 . ?
O13 Zr4 O13 110.0(13) 26_556 . ?
O13 Zr4 O13 70.8(6) 46_656 . ?
O13 Zr4 O13 70.8(6) 21_556 . ?
O13 Zr4 O13 110.0(13) 21_556 46_656 ?
O13 Zr4 O13 70.8(6) 21_556 26_556 ?
O13 Zr4 O13 70.8(6) 46_656 26_556 ?
C10 O9 Zr3 132.3(11) . . ?
Zr3 O11 Zr3 180.0 45_655 21_556 ?
Zr3 O11 Zr3 90.0 21_556 25_656 ?
Zr3 O11 Zr3 90.0 . 21_556 ?
Zr3 O11 Zr3 90.0 45_655 25_656 ?
Zr3 O11 Zr3 90.0 . 45_655 ?
Zr3 O11 Zr3 180.0 . 25_656 ?
Zr3 O11 Zr4 90.0 . 25_656 ?
Zr3 O11 Zr4 90.0 45_655 . ?
Zr3 O11 Zr4 90.0 25_656 25_656 ?
Zr3 O11 Zr4 90.0 . . ?
Zr3 O11 Zr4 90.0 21_556 25_656 ?
Zr3 O11 Zr4 90.0 21_556 . ?
Zr3 O11 Zr4 90.0 45_655 25_656 ?
Zr3 O11 Zr4 90.0 25_656 . ?
Zr4 O11 Zr4 180.0 25_656 . ?
Zr3 O12 Zr3 107.8(7) . 45_655 ?
Zr4 O12 Zr3 109.1(5) . 45_655 ?
Zr4 O12 Zr3 109.1(5) . . ?
O9 C10 O9 127.5(19) 22 . ?
O9 C10 C11 116.3(10) . . ?
O9 C10 C11 116.2(10) 22 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.220(4) 38 ?
Zr1 O1 2.220(4) . ?
Zr1 O3 2.237(13) 38 ?
Zr1 O3 2.237(13) . ?
Zr1 O3A 2.221(14) . ?
Zr1 O3A 2.221(14) 38 ?
Zr1 O4 2.162(4) . ?
Zr1 O5 2.202(7) 9 ?
Zr1 O5 2.202(7) . ?
Zr1 O5A 2.065(7) . ?
Zr1 O5A 2.065(7) 9 ?
Zr1 O6A 1.955(15) . ?
Zr2 O2 2.209(4) 38 ?
Zr2 O2 2.209(4) 5 ?
Zr2 O5 2.402(14) . ?
Zr2 O5A 2.018(15) . ?
Zr2 O6 2.197(7) . ?
Zr2 O6 2.197(7) 5 ?
Zr2 O6A 2.097(7) 5 ?
Zr2 O6A 2.097(8) . ?
Zr2 O7 2.141(4) . ?
Zr2 O8 2.254(7) . ?
Zr2 O8 2.254(7) 48 ?
O1 C1 1.266(9) . ?
O2 C1 1.276(9) . ?
O3A C9 1.192(17) . ?
C1 C2 1.485(9) . ?
C2 C3 1.354(11) . ?
C2 C7 1.357(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(11) . ?
C5 C6 1.365(11) . ?
C5 C8 1.494(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(10) . ?
C7 H7 0.9500 . ?
C8 C8 1.35(2) 3_556 ?
C9 H9 0.9500 . ?
Zr3 Zr3 3.508(2) 21_556 ?
Zr3 Zr3 3.508(2) 45_655 ?
Zr3 Zr4 3.516(3) 25_656 ?
Zr3 O9 2.232(10) 2_655 ?
Zr3 O9 2.232(10) . ?
Zr3 O10 2.208(15) 2_655 ?
Zr3 O10 2.208(15) . ?
Zr3 O11 2.4805(17) . ?
Zr3 O12 2.171(10) 28_655 ?
Zr3 O12 2.171(10) 27 ?
Zr3 O12 2.171(10) 2_655 ?
Zr3 O12 2.171(10) . ?
Zr4 O11 2.492(3) . ?
Zr4 O12 2.147(12) . ?
Zr4 O12 2.147(12) 28_655 ?
Zr4 O12 2.147(12) 3_656 ?
Zr4 O12 2.147(12) 26_556 ?
Zr4 O13 2.189(17) 46_656 ?
Zr4 O13 2.189(17) . ?
Zr4 O13 2.189(17) 21_556 ?
Zr4 O13 2.189(17) 26_556 ?
O9 C10 1.267(14) . ?
C10 C11 1.44(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O1 C1 O2 6.5(11) . . . . ?
Zr1 O1 C1 C2 -172.1(5) . . . . ?
Zr1 O3A C9 O3A 9(4) . . . 48 ?
Zr2 O2 C1 O1 -12.2(12) 9 . . . ?
Zr2 O2 C1 C2 166.4(5) 9 . . . ?
O1 C1 C2 C3 13.2(11) . . . . ?
O1 C1 C2 C7 -166.3(7) . . . . ?
O2 C1 C2 C3 -165.5(7) . . . . ?
O2 C1 C2 C7 14.9(11) . . . . ?
C1 C2 C3 C4 177.9(7) . . . . ?
C1 C2 C7 C6 -177.2(7) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C3 C2 C7 C6 3.2(12) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 C8 -177.1(7) . . . . ?
C4 C5 C6 C7 1.1(12) . . . . ?
C4 C5 C8 C5 91.0(11) . . . 26_556 ?
C4 C5 C8 C8 -88.8(8) . . . 3_556 ?
C5 C6 C7 C2 -2.6(12) . . . . ?
C6 C5 C8 C5 -85.7(11) . . . 26_556 ?
C6 C5 C8 C8 94.4(7) . . . 3_556 ?
C7 C2 C3 C4 -2.5(12) . . . . ?
C8 C5 C6 C7 178.0(7) . . . . ?
Zr3 O9 C10 O9 0.000(3) . . . 22 ?
Zr3 O9 C10 C11 180.000(2) . . . . ?
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
_smtbx_masks_void_content
1 -0.867 -0.158 -0.105 16955.8 3093.0 ?
