#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:51:39 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000506.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_8000506
loop_
_publ_author_name
'Liu, Zhiyu'
'Wang, Yangyang'
'Garcia-Garibay, Miguel A'
_publ_section_title
;
 Rotational Dynamics of an Amphidynamic Zirconium Metal-Organic Framework
 Determined by Dielectric Spectroscopy.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5644
_journal_page_last               5648
_journal_paper_doi               10.1021/acs.jpclett.1c01333
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C24 H8 F2 O5.58 Zr'
_chemical_formula_sum            'C24 H8 F2 O5.58 Zr'
_chemical_formula_weight         514.83
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   39.823(3)
_cell_length_b                   39.823(3)
_cell_length_c                   39.823(3)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.23
_cell_volume                     63154(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            179862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'Sealed Mo X-Ray Tube'
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.650
_exptl_crystal_description       cube
_exptl_crystal_F_000             12223
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .24
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+155.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3330
_reflns_number_total             4634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c01333_si_004.cif
_cod_data_source_block           gg1925-rt
_cod_depositor_comments
'Adding full bibliography for 8000505--8000506.cif.'
_cod_original_cell_volume        63156(12)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               8000506
_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. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'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 0.81280(2) 0.3750 0.3750 0.01165(7) Uani 1 4 d S T P . .
O1 O 0.78618(2) 0.32612(2) 0.37595(3) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.84001(8) 0.40999(8) 0.40999(8) 0.0158(9) Uani 0.768(12) 6 d S T P . 1
O3 O 0.84901(7) 0.40099(7) 0.34901(7) 0.0151(9) Uani 0.768(12) 6 d S T P . 1
O2B O 0.8491(2) 0.4009(2) 0.4009(2) 0.008(2) Uiso 0.232(12) 6 d S . P . 2
O3B O 0.8400(2) 0.4100(2) 0.3400(2) 0.007(2) Uiso 0.232(12) 6 d S . P . 2
F1 F 0.60863(10) 0.18840(9) 0.40512(16) 0.151(2) Uani 0.5 1 d . . P . .
C1 C 0.79612(3) 0.29612(3) 0.37812(5) 0.0235(4) Uani 1 2 d S T P . .
C2 C 0.76994(4) 0.26994(4) 0.38392(7) 0.0368(6) Uani 1 2 d S T P . .
C3 C 0.77874(5) 0.23680(5) 0.38662(7) 0.0684(8) Uani 1 1 d . . . . .
H3 H 0.8012 0.2306 0.3849 0.082 Uiso 1 1 calc R U . . .
C4 C 0.75440(6) 0.21257(5) 0.39188(9) 0.0840(10) Uani 1 1 d . . . . .
H4 H 0.7606 0.1901 0.3936 0.101 Uiso 1 1 calc R U . . .
C5 C 0.72137(4) 0.22137(4) 0.39456(10) 0.0664(10) Uani 1 2 d S T P . .
C6 C 0.69601(5) 0.19601(5) 0.39982(12) 0.0766(12) Uani 1 2 d S T P . .
C7 C 0.67528(5) 0.17528(5) 0.40336(12) 0.0812(12) Uani 1 2 d S T P . .
C8 C 0.64989(5) 0.14989(5) 0.40593(12) 0.0792(12) Uani 1 2 d S T P . .
C9 C 0.61702(7) 0.15762(7) 0.40665(10) 0.1048(12) Uani 1 1 d . . . . .
O1W O 0.7981(4) 0.4519(4) 0.2981(4) 0.086(11) Uiso 0.185(13) 6 d S . P . .
O2W O 0.7838(8) 0.4662(8) 0.4662(8) 0.070 Uiso 0.075(8) 6 d S U P . .
O3W O 0.7678(6) 0.4822(6) 0.2678(6) 0.070 Uiso 0.113(8) 6 d S U P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
O2B Zr1 O2B 90.6(9) 52_455 . ?
O3 Zr1 O3 90.9(3) 52_455 . ?
O2B Zr1 O1 84.5(3) 52_455 . ?
O2B Zr1 O1 140.28(7) . . ?
O3 Zr1 O1 83.39(12) 52_455 . ?
O3 Zr1 O1 141.87(4) . . ?
O2B Zr1 O1 84.5(3) 52_455 115 ?
O2B Zr1 O1 140.27(7) . 115 ?
O3 Zr1 O1 141.86(4) 52_455 115 ?
O3 Zr1 O1 83.38(12) . 115 ?
O1 Zr1 O1 78.54(5) . 115 ?
O2B Zr1 O1 140.27(7) 52_455 186_566 ?
O2B Zr1 O1 84.5(3) . 186_566 ?
O3 Zr1 O1 83.38(12) 52_455 186_566 ?
O3 Zr1 O1 141.87(4) . 186_566 ?
O1 Zr1 O1 75.00(5) . 186_566 ?
O1 Zr1 O1 122.86(5) 115 186_566 ?
O2B Zr1 O1 140.27(7) 52_455 52_455 ?
O2B Zr1 O1 84.5(3) . 52_455 ?
O3 Zr1 O1 141.86(4) 52_455 52_455 ?
O3 Zr1 O1 83.38(12) . 52_455 ?
O1 Zr1 O1 122.85(5) . 52_455 ?
O1 Zr1 O1 75.00(5) 115 52_455 ?
O1 Zr1 O1 78.54(5) 186_566 52_455 ?
O3 Zr1 O2 70.23(6) 52_455 52_455 ?
O3 Zr1 O2 70.23(6) . 52_455 ?
O1 Zr1 O2 72.37(9) . 52_455 ?
O1 Zr1 O2 72.36(9) 115 52_455 ?
O1 Zr1 O2 139.81(4) 186_566 52_455 ?
O1 Zr1 O2 139.81(4) 52_455 52_455 ?
O3 Zr1 O2 70.23(6) 52_455 . ?
O3 Zr1 O2 70.24(6) . . ?
O1 Zr1 O2 139.81(4) . . ?
O1 Zr1 O2 139.81(4) 115 . ?
O1 Zr1 O2 72.36(9) 186_566 . ?
O1 Zr1 O2 72.36(9) 52_455 . ?
O2 Zr1 O2 122.4(2) 52_455 . ?
O2B Zr1 O3B 70.22(19) 52_455 52_455 ?
O2B Zr1 O3B 70.22(19) . 52_455 ?
O1 Zr1 O3B 71.0(3) . 52_455 ?
O1 Zr1 O3B 141.72(7) 115 52_455 ?
O1 Zr1 O3B 71.0(3) 186_566 52_455 ?
O1 Zr1 O3B 141.72(7) 52_455 52_455 ?
O2B Zr1 O3B 70.22(19) 52_455 . ?
O2B Zr1 O3B 70.22(19) . . ?
O1 Zr1 O3B 141.72(7) . . ?
O1 Zr1 O3B 71.0(3) 115 . ?
O1 Zr1 O3B 141.72(7) 186_566 . ?
O1 Zr1 O3B 71.0(3) 52_455 . ?
O3B Zr1 O3B 122.5(7) 52_455 . ?
C1 O1 Zr1 133.05(9) . . ?
Zr1 O2 Zr1 102.30(14) 34_645 30 ?
Zr1 O2 Zr1 102.31(14) 34_645 . ?
Zr1 O2 Zr1 102.31(14) 30 . ?
Zr1 O3 Zr1 116.95(8) 30 57_554 ?
Zr1 O3 Zr1 116.95(8) 30 . ?
Zr1 O3 Zr1 116.95(8) 57_554 . ?
Zr1 O2B Zr1 117.0(2) 34_645 30 ?
Zr1 O2B Zr1 117.0(2) 34_645 . ?
Zr1 O2B Zr1 117.0(2) 30 . ?
Zr1 O3B Zr1 102.2(4) 30 57_554 ?
Zr1 O3B Zr1 102.2(4) 30 . ?
Zr1 O3B Zr1 102.2(4) 57_554 . ?
O1 C1 O1 126.12(17) 182_545 . ?
O1 C1 C2 116.94(8) 182_545 . ?
O1 C1 C2 116.94(8) . . ?
C3 C2 C3 119.2(2) . 182_545 ?
C3 C2 C1 120.42(11) . . ?
C3 C2 C1 120.42(11) 182_545 . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C4 119.2(2) 182_545 . ?
C4 C5 C6 120.38(12) 182_545 . ?
C4 C5 C6 120.38(12) . . ?
C7 C6 C5 178.5(5) . . ?
C6 C7 C8 177.2(5) . . ?
C9 C8 C9 116.4(3) 182_545 . ?
C9 C8 C7 121.77(16) 182_545 . ?
C9 C8 C7 121.77(15) . . ?
F1 C9 C8 118.4(3) . . ?
F1 C9 C9 119.7(2) . 157_665 ?
C8 C9 C9 121.76(15) . 157_665 ?
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 O2B 2.054(3) 52_455 ?
Zr1 O2B 2.054(3) . ?
Zr1 O3 2.0546(9) 52_455 ?
Zr1 O3 2.0547(10) . ?
Zr1 O1 2.2169(9) . ?
Zr1 O1 2.2170(9) 115 ?
Zr1 O1 2.2170(9) 186_566 ?
Zr1 O1 2.2170(9) 52_455 ?
Zr1 O2 2.249(2) 52_455 ?
Zr1 O2 2.249(2) . ?
Zr1 O3B 2.250(7) 52_455 ?
Zr1 O3B 2.250(7) . ?
O1 C1 1.2618(12) . ?
O2 Zr1 2.249(2) 34_645 ?
O2 Zr1 2.249(2) 30 ?
O3 Zr1 2.0546(9) 30 ?
O3 Zr1 2.0546(9) 57_554 ?
O2B Zr1 2.054(3) 34_645 ?
O2B Zr1 2.054(3) 30 ?
O3B Zr1 2.250(7) 30 ?
O3B Zr1 2.250(7) 57_554 ?
F1 C9 1.272(4) . ?
C1 O1 1.2616(12) 182_545 ?
C1 C2 1.492(3) . ?
C2 C3 1.370(2) . ?
C2 C3 1.370(2) 182_545 ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(3) . ?
C4 H4 0.9300 . ?
C5 C4 1.365(3) 182_545 ?
C5 C6 1.443(4) . ?
C6 C7 1.176(4) . ?
C7 C8 1.434(4) . ?
C8 C9 1.345(3) 182_545 ?
C8 C9 1.345(3) . ?
C9 C9 1.388(4) 157_665 ?
