#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:53:55 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125952.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_4125952
loop_
_publ_author_name
'Chen, Cheng-Xia'
'Wei, Zhang-Wen'
'Jiang, Ji-Jun'
'Zheng, Shao-Ping'
'Wang, Hai-Ping'
'Qiu, Qian-Feng'
'Cao, Chen-Chen'
'Fenske, Dieter'
'Su, Cheng-Yong'
_publ_section_title
;
 Dynamic Spacer Installation for Multi-role MOFs: A New Direc-tion toward
 Multifunctional MOFs Achieving Ultrahigh Me-thane Storage Working
 Capacity.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b01320
_journal_year                    2017
_chemical_formula_moiety         'C101 H50 F24 O32 Zr6'
_chemical_formula_sum            'C101 H50 F24 O32 Zr6'
_chemical_formula_weight         2778.73
_chemical_name_common            LIFM-82
_space_group_crystal_system      tetragonal
_space_group_IT_number           131
_space_group_name_Hall           '-P 4c 2'
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.06390(10)
_cell_length_b                   23.06390(10)
_cell_length_c                   18.8246(3)
_cell_measurement_reflns_used    8305
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.0710
_cell_measurement_theta_min      4.2640
_cell_volume                     10013.62(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18266
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.658
_diffrn_reflns_theta_max         65.658
_diffrn_reflns_theta_min         3.833
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_description       Block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0755
_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)+(0.1390P)²+45.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3428
_reflns_number_total             4592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-82.cif
_cod_data_source_block           LIFM-82
_cod_original_cell_volume        10013.62(18)
_cod_database_code               4125952
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'-x, y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'x, -y, z'
'-y, -x, z-1/2'
'y, x, z-1/2'
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 0.0000 0.42434(3) 0.09257(4) 0.0347(3) Uani 1 2 d S T P . .
Zr2 Zr 0.10781(4) 0.5000 0.0000 0.0241(3) Uani 1 4 d S T P . .
F1 F 0.3909(7) 0.3454(11) 0.1969(12) 0.329(7) Uani 0.624(8) 1 d D U P A 1
F2 F 0.3600(9) 0.2826(10) 0.1064(13) 0.329(7) Uani 0.624(8) 1 d D . P A 1
F3 F 0.3567(9) 0.3818(11) 0.0895(12) 0.329(7) Uani 0.624(8) 1 d D . P A 1
F1A F 0.2043(13) 0.2097(12) 0.3353(18) 0.329(7) Uani 0.376(8) 1 d D . P A 2
F2A F 0.1707(15) 0.2966(15) 0.3818(12) 0.329(7) Uani 0.376(8) 1 d D . P A 2
F3A F 0.1140(10) 0.2447(15) 0.3020(17) 0.329(7) Uani 0.376(8) 1 d D . P A 2
O1 O 0.0847(2) 0.3920(3) 0.1327(4) 0.0731(18) Uani 1 1 d . . . . .
O2 O 0.1567(2) 0.4416(2) 0.0725(3) 0.0485(12) Uani 1 1 d . . . . .
O3 O 0.0000 0.4399(7) 0.2075(5) 0.118(5) Uani 1 2 d S TU P . .
O4 O 0.0000 0.3317(3) 0.0623(7) 0.091(3) Uani 1 2 d S TU P . .
O5 O 0.0531(3) 0.5000 0.0926(5) 0.065(2) Uani 1 2 d S T P . .
O6 O 0.0541(4) 0.4249(4) 0.0000 0.078(3) Uani 1 2 d S T P . .
C1 C 0.2611(5) 0.3003(4) 0.2305(6) 0.144(4) Uani 1 1 d . U . . .
C2 C 0.2780(6) 0.3352(4) 0.1747(6) 0.167(4) Uani 1 1 d D U . . .
H2 H 0.3176 0.3356 0.1609 0.201 Uiso 0.376(8) 1 calc R U P A 2
C3 C 0.2387(4) 0.3698(4) 0.1380(5) 0.104(4) Uani 1 1 d . . . . .
H3 H 0.2515 0.3935 0.0998 0.125 Uiso 1 1 calc R U . . .
C4 C 0.1814(4) 0.3694(3) 0.1574(4) 0.070(3) Uani 1 1 d . . . . .
C5 C 0.1641(5) 0.3347(4) 0.2128(6) 0.145(7) Uani 1 1 d . . . . .
H5 H 0.1245 0.3339 0.2266 0.174 Uiso 1 1 calc R U . . .
C6 C 0.2041(5) 0.3007(5) 0.2486(6) 0.143(4) Uani 1 1 d D U . . .
H6 H 0.1914 0.2771 0.2868 0.171 Uiso 0.624(8) 1 calc R U P A 1
C7 C 0.1372(3) 0.4037(4) 0.1161(5) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.3393(7) 0.3388(7) 0.1483(9) 0.209(5) Uani 0.624(8) 1 d D U P A 1
C9 C 0.0000 0.5000 0.2325(7) 0.168(7) Uani 1 4 d DS TU P . .
C10 C 0.0000 0.5000 0.3120(5) 0.182(8) Uani 1 4 d DS TU P . .
C11 C 0.0206(9) 0.5481(4) 0.3489(5) 0.191(8) Uani 0.5 1 d D U P C .
H11 H 0.0347 0.5809 0.3236 0.230 Uiso 0.5 1 calc R U P . .
C12 C 0.0206(9) 0.5481(4) 0.4229(5) 0.200(9) Uani 0.5 1 d D U P . .
H12 H 0.0347 0.5809 0.4480 0.240 Uiso 0.375 1 calc R U P B 2
C13 C 0.0000 0.5000 0.4602(3) 0.203(9) Uani 1 4 d DS TU P C .
C14 C 0.0430(19) 0.6002(10) 0.4619(11) 0.199(13) Uani 0.125 1 d D U P C 1
H14A H 0.0402 0.5935 0.5131 0.299 Uiso 0.125 1 calc R U P C 1
H14B H 0.0836 0.6069 0.4489 0.299 Uiso 0.125 1 calc R U P C 1
H14C H 0.0199 0.6342 0.4489 0.299 Uiso 0.125 1 calc R U P C 1
C15 C 0.0000 0.3101(6) 0.0000 0.155(6) Uani 1 4 d DS TU P . .
C16 C 0.0000 0.2457(4) 0.0000 0.179(6) Uani 1 4 d DS TU P . .
C17 C 0.0000 0.2158(4) 0.0641(2) 0.207(6) Uani 1 2 d DS TU P . .
H17 H 0.0000 0.2364 0.1077 0.248 Uiso 1 2 calc R U P . .
C18 C 0.0000 0.1551(4) 0.0640(2) 0.230(7) Uani 1 2 d DS TU P . .
H18 H 0.0000 0.1344 0.1076 0.276 Uiso 1 2 calc R U P . .
C19 C 0.0000 0.1251(4) 0.0000 0.246(8) Uani 1 4 d DS TU P . .
C20 C 0.0000 0.06043(19) 0.0000 0.261(8) Uani 1 4 d DS TU P E .
C21 C 0.05225(16) 0.03021(18) 0.0000 0.273(9) Uani 1 2 d DS TU P . .
H21 H 0.0879 0.0508 0.0000 0.328 Uiso 0.5 2 calc R U P D 2
C22 C 0.1098(6) 0.0613(8) 0.0000 0.291(12) Uani 0.5 2 d DS TU P E 1
H22A H 0.1413 0.0328 0.0000 0.437 Uiso 0.5 2 calc R U P E 1
H22B H 0.1127 0.0857 -0.0425 0.437 Uiso 0.25 1 calc R U P E 1
H22C H 0.1127 0.0857 0.0425 0.437 Uiso 0.25 1 calc R U P E 1
C8A C 0.1770(9) 0.2664(8) 0.3076(9) 0.209(5) Uani 0.376(8) 1 d D . 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'
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'
F F 0.0727 0.0534 '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
O5 Zr1 O5 70.2(3) . 3_565
O5 Zr1 O6 70.1(3) . .
O5 Zr1 O6 109.3(4) 3_565 .
O5 Zr1 O6 109.3(4) . 13
O5 Zr1 O6 70.1(3) 3_565 13
O6 Zr1 O6 71.3(4) . 13
O5 Zr1 O3 82.3(4) . .
O5 Zr1 O3 82.3(4) 3_565 .
O6 Zr1 O3 143.21(19) . .
O6 Zr1 O3 143.21(19) 13 .
O5 Zr1 O4 142.25(19) . .
O5 Zr1 O4 142.25(19) 3_565 .
O6 Zr1 O4 78.3(3) . .
O6 Zr1 O4 78.3(3) 13 .
O3 Zr1 O4 114.3(5) . .
O5 Zr1 O1 141.2(2) . 13
O5 Zr1 O1 76.7(3) 3_565 13
O6 Zr1 O1 142.2(2) . 13
O6 Zr1 O1 76.5(3) 13 13
O3 Zr1 O1 73.7(2) . 13
O4 Zr1 O1 76.3(2) . 13
O5 Zr1 O1 76.7(2) . .
O5 Zr1 O1 141.2(2) 3_565 .
O6 Zr1 O1 76.5(3) . .
O6 Zr1 O1 142.2(2) 13 .
O3 Zr1 O1 73.7(2) . .
O4 Zr1 O1 76.3(2) . .
O1 Zr1 O1 122.9(3) 13 .
O5 Zr1 Zr1 90.0(2) . 11
O5 Zr1 Zr1 90.0(2) 3_565 11
O6 Zr1 Zr1 35.63(19) . 11
O6 Zr1 Zr1 35.63(19) 13 11
O3 Zr1 Zr1 170.6(4) . 11
O4 Zr1 Zr1 75.1(3) . 11
O1 Zr1 Zr1 109.89(18) 13 11
O1 Zr1 Zr1 109.90(18) . 11
O5 Zr1 Zr1 35.08(17) . 3_565
O5 Zr1 Zr1 35.08(17) 3_565 3_565
O6 Zr1 Zr1 89.7(2) . 3_565
O6 Zr1 Zr1 89.7(2) 13 3_565
O3 Zr1 Zr1 80.6(4) . 3_565
O4 Zr1 Zr1 165.1(3) . 3_565
O1 Zr1 Zr1 109.59(16) 13 3_565
O1 Zr1 Zr1 109.59(16) . 3_565
Zr1 Zr1 Zr1 90.0 11 3_565
O5 Zr1 Zr2 35.3(2) . .
O5 Zr1 Zr2 90.0(2) 3_565 .
O6 Zr1 Zr2 34.82(19) . .
O6 Zr1 Zr2 90.4(3) 13 .
O3 Zr1 Zr2 114.2(3) . .
O4 Zr1 Zr2 110.7(2) . .
O1 Zr1 Zr2 163.77(15) 13 .
O1 Zr1 Zr2 73.30(15) . .
Zr1 Zr1 Zr2 60.160(14) 11 .
Zr1 Zr1 Zr2 60.111(14) 3_565 .
O5 Zr1 Zr2 90.0(2) . 9_565
O5 Zr1 Zr2 35.3(2) 3_565 9_565
O6 Zr1 Zr2 90.4(3) . 9_565
O6 Zr1 Zr2 34.82(19) 13 9_565
O3 Zr1 Zr2 114.2(3) . 9_565
O4 Zr1 Zr2 110.7(2) . 9_565
O1 Zr1 Zr2 73.30(15) 13 9_565
O1 Zr1 Zr2 163.77(15) . 9_565
Zr1 Zr1 Zr2 60.160(14) 11 9_565
Zr1 Zr1 Zr2 60.112(14) 3_565 9_565
Zr2 Zr1 Zr2 90.47(3) . 9_565
O6 Zr2 O6 108.9(6) 5_565 .
O6 Zr2 O5 70.08(19) 5_565 .
O6 Zr2 O5 70.08(19) . .
O6 Zr2 O5 70.08(19) 5_565 11
O6 Zr2 O5 70.08(19) . 11
O5 Zr2 O5 108.2(5) . 11
O6 Zr2 O2 141.92(14) 5_565 .
O6 Zr2 O2 78.6(3) . .
O5 Zr2 O2 78.5(2) . .
O5 Zr2 O2 142.59(13) 11 .
O6 Zr2 O2 78.6(3) 5_565 14_565
O6 Zr2 O2 141.93(14) . 14_565
O5 Zr2 O2 78.5(2) . 14_565
O5 Zr2 O2 142.59(13) 11 14_565
O2 Zr2 O2 74.5(3) . 14_565
O6 Zr2 O2 141.93(14) 5_565 11
O6 Zr2 O2 78.6(3) . 11
O5 Zr2 O2 142.59(13) . 11
O5 Zr2 O2 78.5(2) 11 11
O2 Zr2 O2 75.7(3) . 11
O2 Zr2 O2 119.1(3) 14_565 11
O6 Zr2 O2 78.6(3) 5_565 5_565
O6 Zr2 O2 141.93(14) . 5_565
O5 Zr2 O2 142.59(13) . 5_565
O5 Zr2 O2 78.5(2) 11 5_565
O2 Zr2 O2 119.1(3) . 5_565
O2 Zr2 O2 75.7(3) 14_565 5_565
O2 Zr2 O2 74.5(3) 11 5_565
O6 Zr2 Zr1 89.6(3) 5_565 11
O6 Zr2 Zr1 35.09(15) . 11
O5 Zr2 Zr1 89.3(2) . 11
O5 Zr2 Zr1 34.99(12) 11 11
O2 Zr2 Zr1 111.32(13) . 11
O2 Zr2 Zr1 165.21(13) 14_565 11
O2 Zr2 Zr1 75.69(13) 11 11
O2 Zr2 Zr1 110.86(14) 5_565 11
O6 Zr2 Zr1 35.09(15) 5_565 9_565
O6 Zr2 Zr1 89.6(3) . 9_565
O5 Zr2 Zr1 89.3(2) . 9_565
O5 Zr2 Zr1 34.99(12) 11 9_565
O2 Zr2 Zr1 165.21(13) . 9_565
O2 Zr2 Zr1 111.32(13) 14_565 9_565
O2 Zr2 Zr1 110.86(14) 11 9_565
O2 Zr2 Zr1 75.69(13) 5_565 9_565
Zr1 Zr2 Zr1 59.78(3) 11 9_565
O6 Zr2 Zr1 35.09(15) 5_565 3_565
O6 Zr2 Zr1 89.6(3) . 3_565
O5 Zr2 Zr1 34.98(12) . 3_565
O5 Zr2 Zr1 89.3(2) 11 3_565
O2 Zr2 Zr1 110.86(14) . 3_565
O2 Zr2 Zr1 75.69(13) 14_565 3_565
O2 Zr2 Zr1 165.21(13) 11 3_565
O2 Zr2 Zr1 111.32(13) 5_565 3_565
Zr1 Zr2 Zr1 89.53(3) 11 3_565
Zr1 Zr2 Zr1 59.68(3) 9_565 3_565
O6 Zr2 Zr1 89.6(3) 5_565 .
O6 Zr2 Zr1 35.09(15) . .
O5 Zr2 Zr1 34.98(12) . .
O5 Zr2 Zr1 89.3(2) 11 .
O2 Zr2 Zr1 75.69(13) . .
O2 Zr2 Zr1 110.86(14) 14_565 .
O2 Zr2 Zr1 111.32(13) 11 .
O2 Zr2 Zr1 165.21(13) 5_565 .
Zr1 Zr2 Zr1 59.68(3) 11 .
Zr1 Zr2 Zr1 89.53(3) 9_565 .
Zr1 Zr2 Zr1 59.78(3) 3_565 .
C7 O1 Zr1 132.7(5) . .
C7 O2 Zr2 128.9(5) . .
C9 O3 Zr1 118.2(9) . .
C15 O4 Zr1 127.9(8) . .
Zr1 O5 Zr1 109.8(3) 3_565 .
Zr1 O5 Zr2 109.7(3) 3_565 .
Zr1 O5 Zr2 109.7(3) . .
Zr2 O6 Zr1 110.1(3) . 11
Zr2 O6 Zr1 110.1(3) . .
Zr1 O6 Zr1 108.7(4) 11 .
C6 C1 C2 117.3(10) . .
C6 C1 C1 118.3(10) . 7
C2 C1 C1 124.3(11) . 7
C1 C2 C3 122.0(12) . .
C1 C2 C8 123.3(11) . .
C3 C2 C8 114.7(11) . .
C4 C3 C2 119.4(10) . .
C3 C4 C5 119.1(8) . .
C3 C4 C7 120.7(8) . .
C5 C4 C7 120.0(8) . .
C4 C5 C6 120.3(11) . .
C1 C6 C5 121.9(11) . .
C1 C6 C8A 125.7(11) . .
C5 C6 C8A 112.4(12) . .
O1 C7 O2 129.3(7) . .
O1 C7 C4 113.9(7) . .
O2 C7 C4 116.7(7) . .
C2 C8 F1 123.2(12) . .
C2 C8 F3 121.2(12) . .
F1 C8 F3 99.6(12) . .
C2 C8 F2 113.8(10) . .
F1 C8 F2 98.4(12) . .
F3 C8 F2 95.2(11) . .
O3 C9 O3 142.4(13) 3_565 .
O3 C9 C10 108.8(6) 3_565 .
O3 C9 C10 108.8(6) . .
C11 C10 C11 105.6(13) 14_565 .
C11 C10 C11 120.2(7) 14_565 13
C11 C10 C11 40.0(18) . 13
C11 C10 C11 40.0(18) 14_565 3_565
C11 C10 C11 120.2(7) . 3_565
C11 C10 C11 105.6(13) 13 3_565
C11 C10 C9 119.9(3) 14_565 .
C11 C10 C9 119.9(3) . .
C11 C10 C9 119.9(3) 13 .
C11 C10 C9 119.9(3) 3_565 .
C12 C11 C10 119.9(5) . .
C11 C12 C13 120.2(5) . .
C11 C12 C14 119.3(9) . .
C13 C12 C14 120.5(9) . .
C12 C13 C12 39.8(18) 14_565 3_565
C12 C13 C12 105.2(13) 14_565 .
C12 C13 C12 119.6(6) 3_565 .
C12 C13 C12 119.6(6) 14_565 13
C12 C13 C12 105.2(13) 3_565 13
C12 C13 C12 39.9(18) . 13
C12 C13 C13 120.2(3) 14_565 5_566
C12 C13 C13 120.2(3) 3_565 5_566
C12 C13 C13 120.2(3) . 5_566
C12 C13 C13 120.2(3) 13 5_566
O4 C15 O4 134.0(13) 11 .
O4 C15 C16 113.0(7) 11 .
O4 C15 C16 113.0(7) . .
C17 C16 C17 120.5(6) 6 .
C17 C16 C15 119.8(3) 6 .
C17 C16 C15 119.8(3) . .
C16 C17 C18 119.7(5) . .
C19 C18 C17 119.9(5) . .
C18 C19 C18 120.4(6) . 6
C18 C19 C20 119.8(3) . .
C18 C19 C20 119.8(3) 6 .
C21 C20 C21 119.9(5) 6 .
C21 C20 C19 120.0(2) 6 .
C21 C20 C19 120.0(2) . .
C20 C21 C21 120.0(2) . 5
C20 C21 C22 121.5(9) . .
C21 C21 C22 118.4(8) 5 .
C6 C8A F1A 121.9(13) . .
C6 C8A F3A 120.9(13) . .
F1A C8A F3A 97.6(12) . .
C6 C8A F2A 117.7(12) . .
F1A C8A F2A 96.5(12) . .
F3A C8A F2A 96.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.133(4) .
Zr1 O5 2.133(4) 3_565
Zr1 O6 2.144(5) .
Zr1 O6 2.144(5) 13
Zr1 O3 2.192(10) .
Zr1 O4 2.211(8) .
Zr1 O1 2.222(5) 13
Zr1 O1 2.223(5) .
Zr1 Zr1 3.4851(16) 11
Zr1 Zr1 3.4902(15) 3_565
Zr1 Zr2 3.5021(8) .
Zr1 Zr2 3.5021(8) 9_565
Zr2 O6 2.129(7) 5_565
Zr2 O6 2.129(7) .
Zr2 O5 2.151(7) .
Zr2 O5 2.151(7) 11
Zr2 O2 2.225(5) .
Zr2 O2 2.225(5) 14_565
Zr2 O2 2.225(5) 11
Zr2 O2 2.225(5) 5_565
Zr2 Zr1 3.5020(8) 11
Zr2 Zr1 3.5020(8) 9_565
Zr2 Zr1 3.5020(8) 3_565
F1 C8 1.509(18) .
F2 C8 1.589(17) .
F3 C8 1.539(18) .
F1A C8A 1.542(19) .
F2A C8A 1.568(19) .
F3A C8A 1.542(19) .
O1 C7 1.279(10) .
O2 C7 1.281(10) .
O3 C9 1.464(16) .
O4 C15 1.275(12) .
O5 Zr1 2.133(4) 3_565
O6 Zr1 2.144(5) 11
C1 C6 1.357(16) .
C1 C2 1.381(17) .
C1 C1 1.473(19) 7
C2 C3 1.390(14) .
C2 C8 1.501(9) .
C3 C4 1.372(13) .
C4 C5 1.374(13) .
C4 C7 1.508(10) .
C5 C6 1.385(13) .
C6 C8A 1.501(10) .
C9 O3 1.464(16) 3_565
C9 C10 1.496(10) .
C10 C11 1.393(6) 14_565
C10 C11 1.393(6) .
C10 C11 1.393(6) 13
C10 C11 1.393(6) 3_565
C11 C12 1.393(7) .
C12 C13 1.396(6) .
C12 C14 1.500(10) .
C13 C12 1.396(6) 14_565
C13 C12 1.396(6) 3_565
C13 C12 1.396(6) 13
C13 C13 1.499(10) 5_566
C15 O4 1.275(12) 11
C15 C16 1.487(10) .
C16 C17 1.389(6) 6
C16 C17 1.389(6) .
C17 C18 1.400(7) .
C18 C19 1.388(6) .
C19 C18 1.388(6) 6
C19 C20 1.492(8) .
C20 C21 1.392(5) 6
C20 C21 1.392(5) .
C21 C21 1.393(8) 5
C21 C22 1.509(10) .
