#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:51:11 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125943.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_4125943
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         'C99 H46 F24 O34 Zr6'
_chemical_formula_sum            'C99 H46 F24 O34 Zr6'
_chemical_formula_weight         2782.68
_chemical_name_common            LIFM-74
_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   mixed
_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                   23.0978(2)
_cell_length_b                   23.0978(2)
_cell_length_c                   18.8599(5)
_cell_measurement_reflns_used    7480
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.6340
_cell_measurement_theta_min      4.1990
_cell_volume                     10061.9(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18729
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.048
_diffrn_reflns_theta_max         65.048
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41249
_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    0.918
_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         1.107
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0762
_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)+(0.1129P)²+74.7103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3612
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-74.cif
_cod_data_source_block           LIFM-74
_cod_database_code               4125943
_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 0.10801(4) 0.5000 0.0000 0.0155(3) Uani 1 4 d S T P . .
Zr2 Zr 0.0000 0.42452(3) 0.09239(4) 0.0216(3) Uani 1 2 d S T P . .
F1 F 0.3816(6) 0.3375(9) 0.1870(10) 0.245(6) Uani 0.696(7) 1 d D U P A 1
F1A F 0.1792(15) 0.2182(11) 0.323(2) 0.245(6) Uani 0.304(7) 1 d D . P A 2
F2 F 0.3486(7) 0.2770(8) 0.1100(10) 0.245(6) Uani 0.696(7) 1 d D . P A 1
F2A F 0.2149(13) 0.2886(19) 0.3823(11) 0.245(6) Uani 0.304(7) 1 d D . P A 2
F3 F 0.3488(7) 0.3686(9) 0.0891(10) 0.245(6) Uani 0.696(7) 1 d D . P A 1
F3A F 0.1281(10) 0.2933(17) 0.3443(17) 0.245(6) Uani 0.304(7) 1 d D . P A 2
H20 H 0.0788(3) 0.0505(6) 0.0478(2) 0.294 Uiso 0.375 1 d D U P B 2
O1 O 0.0828(2) 0.3909(3) 0.1344(4) 0.0552(16) Uani 1 1 d D . . . .
O2 O 0.1562(2) 0.4412(2) 0.0721(3) 0.0457(14) Uani 1 1 d D . . . .
O3 O 0.0000 0.4477(4) 0.2051(4) 0.060(2) Uani 1 2 d S TU P . .
O4 O 0.0000 0.6025(6) 0.4596(9) 0.197(9) Uani 0.5 2 d DS TU P C 1
H4 H 0.0000 0.6302 0.4307 0.236 Uiso 0.5 2 calc R U P C 1
O5 O 0.0000 0.3318(3) 0.0619(6) 0.057(2) Uani 1 2 d S T P . .
O6 O 0.0542(4) 0.4251(4) 0.0000 0.065(3) Uani 1 2 d S T P . .
O7 O 0.0538(4) 0.5000 0.0927(5) 0.058(3) Uani 1 2 d S T P . .
C1 C 0.2606(4) 0.3011(4) 0.2313(6) 0.093(4) Uani 1 1 d D . . . .
C2 C 0.2770(4) 0.3339(5) 0.1737(7) 0.099(5) Uani 1 1 d D . . . .
H2 H 0.3160 0.3325 0.1578 0.118 Uiso 0.304(7) 1 calc R U P A 2
C3 C 0.2371(4) 0.3694(5) 0.1381(7) 0.080(3) Uani 1 1 d D . . . .
H3 H 0.2495 0.3930 0.0998 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1812(3) 0.3699(4) 0.1584(6) 0.061(3) Uani 1 1 d D . . . .
C5 C 0.1639(5) 0.3353(7) 0.2113(9) 0.137(7) Uani 1 1 d D . . . .
H5 H 0.1237 0.3316 0.2207 0.165 Uiso 1 1 calc R U . . .
C6 C 0.2037(5) 0.3041(6) 0.2535(8) 0.113(5) Uani 1 1 d D U . . .
H6 H 0.1916 0.2856 0.2960 0.135 Uiso 0.696(7) 1 calc R U P A 1
C7 C 0.1360(4) 0.4028(4) 0.1192(4) 0.049(2) Uani 1 1 d D . . . .
C8 C 0.3363(6) 0.3291(7) 0.1415(8) 0.228(9) Uani 0.696(7) 1 d D U P A 1
C8A C 0.1833(8) 0.2779(11) 0.3217(10) 0.228(9) Uani 0.304(7) 1 d D . P A 2
C9 C 0.0000 0.5000 0.2322(12) 0.084(4) Uani 1 4 d S TU P . .
C10 C 0.0000 0.5000 0.3128(5) 0.107(4) Uani 1 4 d DS TU P . .
C11 C 0.0000 0.55225(18) 0.3497(5) 0.138(5) Uani 1 2 d DS TU P C .
H11 H 0.0000 0.5879 0.3246 0.165 Uiso 1 2 calc R U P . .
C12 C 0.0000 0.55213(18) 0.4237(5) 0.156(5) Uani 1 2 d DS TU P . .
H12 H 0.0000 0.5877 0.4490 0.187 Uiso 0.5 2 calc R U P C 2
C13 C 0.0000 0.5000 0.4605(3) 0.157(7) Uani 1 4 d DS TU P C .
C14 C 0.0000 0.3098(6) 0.0000 0.135(7) Uani 1 4 d DS TU P . .
C15 C 0.0000 0.2450(4) 0.0000 0.147(6) Uani 1 4 d DS TU P . .
C16 C 0.0000 0.2149(4) 0.0640(2) 0.163(6) Uani 1 2 d DS TU P . .
H16 H 0.0000 0.2355 0.1076 0.196 Uiso 1 2 calc R U P . .
C17 C 0.0000 0.1544(4) 0.0639(2) 0.174(6) Uani 1 2 d DS TU P . .
H17 H 0.0000 0.1338 0.1075 0.209 Uiso 1 2 calc R U P . .
C18 C 0.0000 0.1246(4) 0.0000 0.183(7) Uani 1 4 d DS TU P . .
C19 C 0.0000 0.06023(18) 0.0000 0.181(7) Uani 1 4 d DS TU P D .
C20 C 0.04677(9) 0.03023(6) 0.02838(3) 0.184(8) Uani 0.5 1 d D U P . .
C21 C 0.09724(10) 0.06255(7) 0.05901(3) 0.190(13) Uani 0.125 1 d D U P D 1
H21A H 0.0953 0.0613 0.1109 0.285 Uiso 0.125 1 calc DR U P D 1
H21B H 0.1334 0.0446 0.0431 0.285 Uiso 0.125 1 calc DR U P D 1
H21C H 0.0960 0.1029 0.0431 0.285 Uiso 0.125 1 calc DR U P D 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'
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
O6 Zr1 O6 108.6(6) 5_565 .
O6 Zr1 O7 70.1(2) 5_565 11
O6 Zr1 O7 70.1(2) . 11
O6 Zr1 O7 70.1(2) 5_565 .
O6 Zr1 O7 70.1(2) . .
O7 Zr1 O7 108.8(5) 11 .
O6 Zr1 O2 142.09(15) 5_565 .
O6 Zr1 O2 78.2(3) . .
O7 Zr1 O2 142.15(14) 11 .
O7 Zr1 O2 78.1(3) . .
O6 Zr1 O2 78.2(3) 5_565 14_565
O6 Zr1 O2 142.09(15) . 14_565
O7 Zr1 O2 142.15(14) 11 14_565
O7 Zr1 O2 78.1(3) . 14_565
O2 Zr1 O2 75.4(3) . 14_565
O6 Zr1 O2 142.09(15) 5_565 11
O6 Zr1 O2 78.2(3) . 11
O7 Zr1 O2 78.1(3) 11 11
O7 Zr1 O2 142.15(14) . 11
O2 Zr1 O2 75.5(3) . 11
O2 Zr1 O2 119.9(3) 14_565 11
O6 Zr1 O2 78.2(3) 5_565 5_565
O6 Zr1 O2 142.09(15) . 5_565
O7 Zr1 O2 78.1(3) 11 5_565
O7 Zr1 O2 142.15(14) . 5_565
O2 Zr1 O2 119.9(3) . 5_565
O2 Zr1 O2 75.5(3) 14_565 5_565
O2 Zr1 O2 75.4(3) 11 5_565
O6 Zr1 Zr2 89.3(3) 5_565 11
O6 Zr1 Zr2 35.04(15) . 11
O7 Zr1 Zr2 35.11(14) 11 11
O7 Zr1 Zr2 89.4(2) . 11
O2 Zr1 Zr2 110.89(14) . 11
O2 Zr1 Zr2 164.72(15) 14_565 11
O2 Zr1 Zr2 75.41(15) 11 11
O2 Zr1 Zr2 110.86(15) 5_565 11
O6 Zr1 Zr2 35.04(15) 5_565 9_565
O6 Zr1 Zr2 89.3(3) . 9_565
O7 Zr1 Zr2 35.11(14) 11 9_565
O7 Zr1 Zr2 89.4(2) . 9_565
O2 Zr1 Zr2 164.72(15) . 9_565
O2 Zr1 Zr2 110.90(14) 14_565 9_565
O2 Zr1 Zr2 110.86(15) 11 9_565
O2 Zr1 Zr2 75.41(15) 5_565 9_565
Zr2 Zr1 Zr2 59.62(3) 11 9_565
O6 Zr1 Zr2 35.04(15) 5_565 3_565
O6 Zr1 Zr2 89.3(3) . 3_565
O7 Zr1 Zr2 89.4(2) 11 3_565
O7 Zr1 Zr2 35.11(14) . 3_565
O2 Zr1 Zr2 110.86(15) . 3_565
O2 Zr1 Zr2 75.41(15) 14_565 3_565
O2 Zr1 Zr2 164.72(15) 11 3_565
O2 Zr1 Zr2 110.90(14) 5_565 3_565
Zr2 Zr1 Zr2 89.31(3) 11 3_565
Zr2 Zr1 Zr2 59.58(3) 9_565 3_565
O6 Zr1 Zr2 89.3(3) 5_565 .
O6 Zr1 Zr2 35.03(15) . .
O7 Zr1 Zr2 89.4(2) 11 .
O7 Zr1 Zr2 35.11(14) . .
O2 Zr1 Zr2 75.41(15) . .
O2 Zr1 Zr2 110.86(15) 14_565 .
O2 Zr1 Zr2 110.89(14) 11 .
O2 Zr1 Zr2 164.72(15) 5_565 .
Zr2 Zr1 Zr2 59.58(3) 11 .
Zr2 Zr1 Zr2 89.31(3) 9_565 .
Zr2 Zr1 Zr2 59.62(3) 3_565 .
O7 Zr2 O7 71.0(4) . 3_565
O7 Zr2 O6 70.1(3) . .
O7 Zr2 O6 109.6(4) 3_565 .
O7 Zr2 O6 109.6(4) . 13
O7 Zr2 O6 70.1(3) 3_565 13
O6 Zr2 O6 71.4(4) . 13
O7 Zr2 O3 78.3(3) . .
O7 Zr2 O3 78.3(3) 3_565 .
O6 Zr2 O3 141.83(18) . .
O6 Zr2 O3 141.83(18) 13 .
O7 Zr2 O1 141.9(2) . 13
O7 Zr2 O1 77.4(3) 3_565 13
O6 Zr2 O1 142.9(2) . 13
O6 Zr2 O1 77.8(3) 13 13
O3 Zr2 O1 74.8(2) . 13
O7 Zr2 O1 77.4(3) . .
O7 Zr2 O1 141.9(2) 3_565 .
O6 Zr2 O1 77.8(3) . .
O6 Zr2 O1 142.9(2) 13 .
O3 Zr2 O1 74.8(2) . .
O1 Zr2 O1 119.8(3) 13 .
O7 Zr2 O5 141.93(19) . .
O7 Zr2 O5 141.92(19) 3_565 .
O6 Zr2 O5 78.2(3) . .
O6 Zr2 O5 78.2(3) 13 .
O3 Zr2 O5 119.2(4) . .
O1 Zr2 O5 75.8(2) 13 .
O1 Zr2 O5 75.8(2) . .
O7 Zr2 Zr2 90.2(3) . 11
O7 Zr2 Zr2 90.2(3) 3_565 11
O6 Zr2 Zr2 35.68(19) . 11
O6 Zr2 Zr2 35.68(19) 13 11
O3 Zr2 Zr2 165.8(3) . 11
O1 Zr2 Zr2 111.00(18) 13 11
O1 Zr2 Zr2 111.00(18) . 11
O5 Zr2 Zr2 75.0(3) . 11
O7 Zr2 Zr2 35.48(18) . 3_565
O7 Zr2 Zr2 35.48(18) 3_565 3_565
O6 Zr2 Zr2 89.7(3) . 3_565
O6 Zr2 Zr2 89.7(3) 13 3_565
O3 Zr2 Zr2 75.8(3) . 3_565
O1 Zr2 Zr2 110.53(16) 13 3_565
O1 Zr2 Zr2 110.53(16) . 3_565
O5 Zr2 Zr2 165.0(3) . 3_565
Zr2 Zr2 Zr2 90.0 11 3_565
O7 Zr2 Zr1 90.5(2) . 9_565
O7 Zr2 Zr1 35.3(2) 3_565 9_565
O6 Zr2 Zr1 90.5(3) . 9_565
O6 Zr2 Zr1 34.8(2) 13 9_565
O3 Zr2 Zr1 111.11(17) . 9_565
O1 Zr2 Zr1 74.75(16) 13 9_565
O1 Zr2 Zr1 165.43(16) . 9_565
O5 Zr2 Zr1 110.56(17) . 9_565
Zr2 Zr2 Zr1 60.208(13) 11 9_565
Zr2 Zr2 Zr1 60.189(13) 3_565 9_565
O7 Zr2 Zr1 35.3(2) . .
O7 Zr2 Zr1 90.5(2) 3_565 .
O6 Zr2 Zr1 34.8(2) . .
O6 Zr2 Zr1 90.5(3) 13 .
O3 Zr2 Zr1 111.11(17) . .
O1 Zr2 Zr1 165.43(16) 13 .
O1 Zr2 Zr1 74.75(16) . .
O5 Zr2 Zr1 110.56(17) . .
Zr2 Zr2 Zr1 60.208(13) 11 .
Zr2 Zr2 Zr1 60.189(13) 3_565 .
Zr1 Zr2 Zr1 90.69(3) 9_565 .
C7 O1 Zr2 132.0(5) . .
C7 O2 Zr1 129.6(4) . .
C9 O3 Zr2 127.1(11) . .
C14 O5 Zr2 128.6(8) . .
Zr1 O6 Zr2 110.2(3) . .
Zr1 O6 Zr2 110.2(3) . 11
Zr2 O6 Zr2 108.6(4) . 11
Zr2 O7 Zr2 109.0(4) 3_565 .
Zr2 O7 Zr1 109.6(3) 3_565 .
Zr2 O7 Zr1 109.6(3) . .
C2 C1 C6 118.2(8) . .
C2 C1 C1 123.0(9) . 7
C6 C1 C1 118.7(8) . 7
C1 C2 C3 121.2(9) . .
C1 C2 C8 121.9(8) . .
C3 C2 C8 116.6(10) . .
C4 C3 C2 119.9(10) . .
C5 C4 C3 119.5(9) . .
C5 C4 C7 117.8(9) . .
C3 C4 C7 122.4(9) . .
C4 C5 C6 122.0(11) . .
C1 C6 C5 118.2(11) . .
C1 C6 C8A 122.7(9) . .
C5 C6 C8A 119.1(11) . .
O1 C7 O2 128.3(6) . .
O1 C7 C4 116.6(7) . .
O2 C7 C4 115.1(7) . .
F1 C8 F2 103.8(12) . .
F1 C8 F3 101.3(12) . .
F2 C8 F3 103.0(12) . .
F1 C8 C2 115.7(12) . .
F2 C8 C2 115.4(12) . .
F3 C8 C2 115.7(11) . .
F2A C8A F1A 101.3(13) . .
F2A C8A F3A 100.7(13) . .
F1A C8A F3A 100.6(13) . .
F2A C8A C6 118.2(14) . .
F1A C8A C6 116.4(14) . .
F3A C8A C6 116.6(13) . .
O3 C9 O3 134(2) . 3_565
O3 C9 C10 112.9(10) . .
O3 C9 C10 112.9(10) 3_565 .
C11 C10 C11 120.1(7) . 3_565
C11 C10 C9 120.0(3) . .
C11 C10 C9 120.0(3) 3_565 .
C10 C11 C12 119.8(5) . .
O4 C12 C13 119.9(9) . .
O4 C12 C11 120.1(9) . .
C13 C12 C11 120.0(4) . .
C12 C13 C12 120.2(6) 3_565 .
C12 C13 C13 119.9(3) 3_565 5_566
C12 C13 C13 119.9(3) . 5_566
O5 C14 O5 133.0(13) . 11
O5 C14 C15 113.5(6) . .
O5 C14 C15 113.5(6) 11 .
C16 C15 C16 120.1(6) 6 .
C16 C15 C14 120.0(3) 6 .
C16 C15 C14 120.0(3) . .
C15 C16 C17 120.0(5) . .
C18 C17 C16 119.7(5) . .
C17 C18 C17 120.6(6) . 6
C17 C18 C19 119.7(3) . .
C17 C18 C19 119.7(3) 6 .
C20 C19 C20 120.2(4) 6 .
C20 C19 C20 45.29(8) 6 13
C20 C19 C20 101.9(3) . 13
C20 C19 C20 101.9(3) 6 11
C20 C19 C20 45.29(8) . 11
C20 C19 C20 120.2(4) 13 11
C20 C19 C18 119.88(19) 6 .
C20 C19 C18 119.88(19) . .
C20 C19 C18 119.89(19) 13 .
C20 C19 C18 119.89(19) 11 .
C20 C20 C19 67.36(4) 11 .
C20 C20 C20 90.0 11 14
C19 C20 C20 119.88(19) . 14
C20 C20 C21 112.66(2) 11 .
C19 C20 C21 120.3(2) . .
C20 C20 C21 119.85(7) 14 .
C20 C20 C20 52.52(6) 11 5
C19 C20 C20 99.27(14) . 5
C20 C20 C20 37.48(6) 14 5
C21 C20 C20 129.00(6) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O6 2.131(7) 5_565
Zr1 O6 2.131(7) .
Zr1 O7 2.151(8) 11
Zr1 O7 2.151(8) .
Zr1 O2 2.220(5) .
Zr1 O2 2.220(5) 14_565
Zr1 O2 2.220(5) 11
Zr1 O2 2.220(5) 5_565
Zr1 Zr2 3.5070(8) 11
Zr1 Zr2 3.5070(8) 9_565
Zr1 Zr2 3.5070(8) 3_565
Zr1 Zr2 3.5071(8) .
Zr2 O7 2.141(5) .
Zr2 O7 2.141(5) 3_565
Zr2 O6 2.145(5) .
Zr2 O6 2.145(5) 13
Zr2 O3 2.193(8) .
Zr2 O1 2.212(5) 13
Zr2 O1 2.212(5) .
Zr2 O5 2.217(8) .
Zr2 Zr2 3.4850(16) 11
Zr2 Zr2 3.4869(14) 3_565
Zr2 Zr1 3.5071(8) 9_565
F1 C8 1.365(16) .
F1A C8A 1.382(17) .
F2 C8 1.372(16) .
F2A C8A 1.377(17) .
F3 C8 1.376(16) .
F3A C8A 1.392(17) .
O1 C7 1.290(10) .
O2 C7 1.339(10) .
O3 C9 1.311(12) .
O4 C12 1.345(10) .
O5 C14 1.273(11) .
O6 Zr2 2.145(5) 11
O7 Zr2 2.141(5) 3_565
C1 C2 1.376(13) .
C1 C6 1.383(14) .
C1 C1 1.499(9) 7
C2 C3 1.404(13) .
C2 C8 1.503(9) .
C3 C4 1.347(13) .
C4 C5 1.339(15) .
C4 C7 1.489(7) .
C5 C6 1.413(14) .
C6 C8A 1.497(9) .
C9 O3 1.311(12) 3_565
C9 C10 1.52(2) .
C10 C11 1.393(6) .
C10 C11 1.393(6) 3_565
C11 C12 1.396(7) .
C12 C13 1.389(6) .
C13 C12 1.389(6) 3_565
C13 C13 1.492(10) 5_566
C14 O5 1.273(11) 11
C14 C15 1.497(10) .
C15 C16 1.392(6) 6
C15 C16 1.392(6) .
C16 C17 1.397(7) .
C17 C18 1.389(6) .
C18 C17 1.389(6) 6
C18 C19 1.487(8) .
C19 C20 1.390(2) 6
C19 C20 1.390(2) .
C19 C20 1.390(2) 13
C19 C20 1.390(2) 11
C20 C20 1.0707(12) 11
C20 C20 1.397(3) 14
C20 C21 1.5000(6) .
C20 C20 1.760(3) 5
