#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:56:20 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125960.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_4125960
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         'C98 H42 F26 O34 Zr6'
_chemical_formula_sum            'C98 H42 F26 O34 Zr6'
_chemical_formula_weight         2804.63
_chemical_name_common            LIFM-73
_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                   23.0984(2)
_cell_length_b                   23.0984(2)
_cell_length_c                   18.8777(4)
_cell_measurement_reflns_used    5159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.8150
_cell_measurement_theta_min      4.2770
_cell_volume                     10071.9(2)
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16220
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        64.948
_diffrn_reflns_theta_max         64.948
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_description       Block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0726
_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)+(0.1532P)²+16.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3503
_reflns_number_total             4550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-73.cif
_cod_data_source_block           LIFM-73
_cod_original_cell_volume        10071.9(3)
_cod_database_code               4125960
_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 0.42477(3) 0.09222(3) 0.0244(3) Uani 1 2 d S T P . .
Zr2 Zr 0.10891(4) 0.5000 0.0000 0.0244(3) Uani 1 4 d S T P . .
F1 F 0.3469(6) 0.2756(5) 0.1096(8) 0.250(4) Uani 0.739(6) 1 d D U P A 1
F1A F 0.2209(12) 0.2697(14) 0.3706(9) 0.250(4) Uani 0.261(6) 1 d D . P A 2
F2 F 0.3766(4) 0.3353(7) 0.1885(7) 0.250(4) Uani 0.739(6) 1 d D . P A 1
F2A F 0.1326(10) 0.2859(13) 0.3423(14) 0.250(4) Uani 0.261(6) 1 d D . P A 2
F3 F 0.3443(6) 0.3653(6) 0.0864(7) 0.250(4) Uani 0.739(6) 1 d D . P A 1
F3A F 0.1762(15) 0.2113(7) 0.3005(13) 0.250(4) Uani 0.261(6) 1 d D . P A 2
F4 F 0.0626(12) 0.0585(6) 0.1003(11) 0.232(19) Uani 0.25 1 d D U P B 1
O1 O 0.0789(2) 0.3872(2) 0.1399(3) 0.0588(13) Uani 1 1 d D . . . .
O2 O 0.1593(3) 0.4426(3) 0.0712(3) 0.0821(19) Uani 1 1 d D . . . .
O3 O 0.0000 0.4515(3) 0.2050(3) 0.0484(15) Uani 1 2 d S TU P . .
O4 O 0.0000 0.6020(4) 0.4630(7) 0.205(8) Uani 0.5 2 d DS TU P C 1
H4 H 0.0000 0.6305 0.4353 0.246 Uiso 0.5 2 calc R U P C 1
O5 O 0.0000 0.3331(2) 0.0598(3) 0.0476(15) Uani 1 2 d S TU P . .
O6 O 0.0543(3) 0.4243(4) 0.0000 0.069(3) Uani 1 2 d S T P . .
O7 O 0.0547(3) 0.5000 0.0917(4) 0.067(2) Uani 1 2 d S T P . .
C1 C 0.2595(3) 0.2985(3) 0.2284(4) 0.172(4) Uani 1 1 d D U . . .
C2 C 0.2756(3) 0.3305(4) 0.1691(4) 0.174(3) Uani 1 1 d D U . . .
H2 H 0.3142 0.3284 0.1520 0.208 Uiso 0.261(6) 1 calc R U P A 2
C3 C 0.2352(4) 0.3655(4) 0.1346(5) 0.163(4) Uani 1 1 d D U . . .
H3 H 0.2464 0.3874 0.0943 0.195 Uiso 1 1 calc R U . . .
C4 C 0.1783(4) 0.3683(4) 0.1595(5) 0.148(3) Uani 1 1 d D U . . .
C5 C 0.1622(3) 0.3367(4) 0.2188(5) 0.162(4) Uani 1 1 d D U . . .
H5 H 0.1236 0.3388 0.2359 0.195 Uiso 1 1 calc R U . . .
C6 C 0.2027(4) 0.3018(4) 0.2533(5) 0.172(4) Uani 1 1 d D U . . .
H6 H 0.1916 0.2803 0.2940 0.206 Uiso 0.739(6) 1 calc R U P A 1
C7 C 0.1335(4) 0.4027(6) 0.1205(7) 0.143(4) Uani 1 1 d D U . . .
C8 C 0.3360(5) 0.3281(5) 0.1400(6) 0.197(4) Uani 0.739(6) 1 d D U P A 1
C8A C 0.1836(7) 0.2676(7) 0.3170(7) 0.197(4) Uani 0.261(6) 1 d D . P A 2
C9 C 0.0000 0.5000 0.4617(5) 0.160(6) Uani 1 4 d DS TU P C .
C10 C 0.0000 0.55200(16) 0.4249(5) 0.157(5) Uani 1 2 d DS TU P . .
H10 H 0.0000 0.5876 0.4500 0.189 Uiso 0.5 2 calc R U P C 2
C11 C 0.0000 0.55200(17) 0.3511(5) 0.135(4) Uani 1 2 d DS TU P C .
H11 H 0.0000 0.5876 0.3260 0.162 Uiso 1 2 calc R U P . .
C12 C 0.0000 0.5000 0.3142(5) 0.096(4) Uani 1 4 d DS TU P . .
C13 C 0.0000 0.5000 0.2352(7) 0.061(3) Uani 1 4 d S TU P C .
C14 C 0.0000 0.3088(6) 0.0000 0.063(3) Uani 1 4 d S TU P . .
C15 C 0.0000 0.2458(4) 0.0000 0.095(4) Uani 1 4 d DS TU P . .
C16 C 0.0000 0.2157(4) 0.0637(2) 0.132(4) Uani 1 2 d DS TU P . .
H16 H 0.0000 0.2363 0.1072 0.158 Uiso 1 2 calc R U P . .
C17 C 0.0000 0.1555(4) 0.0639(2) 0.159(5) Uani 1 2 d DS TU P . .
H17 H 0.0000 0.1350 0.1075 0.191 Uiso 1 2 calc R U P . .
C18 C 0.0000 0.1254(4) 0.0000 0.176(6) Uani 1 4 d DS TU P . .
C19 C 0.0000 0.06026(17) 0.0000 0.186(6) Uani 1 4 d DS TU P . .
C20 C 0.0316(6) 0.0301(3) 0.0506(6) 0.189(8) Uani 0.25 1 d D U P B 1
C21 C -0.0317(6) 0.0301(3) -0.0508(6) 0.189(8) Uani 0.25 1 d D U P B 2
H21 H -0.0533 0.0506 -0.0854 0.226 Uiso 0.25 1 calc R U P B 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
O6 Zr1 O6 71.5(3) . 13
O6 Zr1 O7 69.9(2) . .
O6 Zr1 O7 110.1(3) 13 .
O6 Zr1 O7 110.1(3) . 3_565
O6 Zr1 O7 69.9(2) 13 3_565
O7 Zr1 O7 72.1(3) . 3_565
O6 Zr1 O5 76.7(2) . .
O6 Zr1 O5 76.7(2) 13 .
O7 Zr1 O5 140.84(16) . .
O7 Zr1 O5 140.84(16) 3_565 .
O6 Zr1 O1 81.2(2) . .
O6 Zr1 O1 144.1(2) 13 .
O7 Zr1 O1 80.5(2) . .
O7 Zr1 O1 143.6(2) 3_565 .
O5 Zr1 O1 74.70(16) . .
O6 Zr1 O1 144.1(2) . 13
O6 Zr1 O1 81.2(2) 13 13
O7 Zr1 O1 143.6(2) . 13
O7 Zr1 O1 80.4(2) 3_565 13
O5 Zr1 O1 74.70(16) . 13
O1 Zr1 O1 111.1(3) . 13
O6 Zr1 O3 141.33(15) . .
O6 Zr1 O3 141.33(15) 13 .
O7 Zr1 O3 77.2(2) . .
O7 Zr1 O3 77.2(2) 3_565 .
O5 Zr1 O3 122.3(2) . .
O1 Zr1 O3 73.65(16) . .
O1 Zr1 O3 73.65(16) 13 .
O6 Zr1 Zr1 90.3(2) . 3_565
O6 Zr1 Zr1 90.3(2) 13 3_565
O7 Zr1 Zr1 36.04(17) . 3_565
O7 Zr1 Zr1 36.04(17) 3_565 3_565
O5 Zr1 Zr1 163.85(15) . 3_565
O1 Zr1 Zr1 113.12(14) . 3_565
O1 Zr1 Zr1 113.11(14) 13 3_565
O3 Zr1 Zr1 73.81(17) . 3_565
O6 Zr1 Zr1 35.75(17) . 11
O6 Zr1 Zr1 35.75(17) 13 11
O7 Zr1 Zr1 89.7(2) . 11
O7 Zr1 Zr1 89.7(2) 3_565 11
O5 Zr1 Zr1 73.85(16) . 11
O1 Zr1 Zr1 114.02(13) . 11
O1 Zr1 Zr1 114.02(13) 13 11
O3 Zr1 Zr1 163.81(17) . 11
Zr1 Zr1 Zr1 90.0 3_565 11
O6 Zr1 Zr2 91.1(2) . 9_565
O6 Zr1 Zr2 35.23(17) 13 9_565
O7 Zr1 Zr2 91.1(2) . 9_565
O7 Zr1 Zr2 34.68(17) 3_565 9_565
O5 Zr1 Zr2 109.68(10) . 9_565
O1 Zr1 Zr2 170.07(14) . 9_565
O1 Zr1 Zr2 78.79(14) 13 9_565
O3 Zr1 Zr2 109.72(11) . 9_565
Zr1 Zr1 Zr2 60.403(11) 3_565 9_565
Zr1 Zr1 Zr2 60.344(10) 11 9_565
O6 Zr1 Zr2 35.23(17) . .
O6 Zr1 Zr2 91.1(2) 13 .
O7 Zr1 Zr2 34.68(17) . .
O7 Zr1 Zr2 91.1(2) 3_565 .
O5 Zr1 Zr2 109.68(10) . .
O1 Zr1 Zr2 78.79(14) . .
O1 Zr1 Zr2 170.07(14) 13 .
O3 Zr1 Zr2 109.72(11) . .
Zr1 Zr1 Zr2 60.403(11) 3_565 .
Zr1 Zr1 Zr2 60.344(10) 11 .
Zr2 Zr1 Zr2 91.29(2) 9_565 .
O7 Zr2 O7 108.3(5) . 11
O7 Zr2 O6 69.94(18) . 5_565
O7 Zr2 O6 69.94(18) 11 5_565
O7 Zr2 O6 69.94(18) . .
O7 Zr2 O6 69.94(18) 11 .
O6 Zr2 O6 108.3(5) 5_565 .
O7 Zr2 O2 79.4(3) . 14_565
O7 Zr2 O2 142.98(16) 11 14_565
O6 Zr2 O2 79.8(3) 5_565 14_565
O6 Zr2 O2 142.38(15) . 14_565
O7 Zr2 O2 142.98(16) . 11
O7 Zr2 O2 79.4(3) 11 11
O6 Zr2 O2 142.38(15) 5_565 11
O6 Zr2 O2 79.8(3) . 11
O2 Zr2 O2 116.7(4) 14_565 11
O7 Zr2 O2 142.98(16) . 5_565
O7 Zr2 O2 79.4(3) 11 5_565
O6 Zr2 O2 79.8(3) 5_565 5_565
O6 Zr2 O2 142.38(15) . 5_565
O2 Zr2 O2 74.6(3) 14_565 5_565
O2 Zr2 O2 73.4(3) 11 5_565
O7 Zr2 O2 79.4(3) . .
O7 Zr2 O2 142.98(16) 11 .
O6 Zr2 O2 142.38(15) 5_565 .
O6 Zr2 O2 79.8(3) . .
O2 Zr2 O2 73.4(3) 14_565 .
O2 Zr2 O2 74.6(3) 11 .
O2 Zr2 O2 116.7(4) 5_565 .
O7 Zr2 Zr1 34.93(13) . .
O7 Zr2 Zr1 89.0(2) 11 .
O6 Zr2 Zr1 89.0(2) 5_565 .
O6 Zr2 Zr1 35.02(13) . .
O2 Zr2 Zr1 111.77(15) 14_565 .
O2 Zr2 Zr1 112.32(17) 11 .
O2 Zr2 Zr1 166.02(18) 5_565 .
O2 Zr2 Zr1 77.31(18) . .
O7 Zr2 Zr1 89.0(2) . 11
O7 Zr2 Zr1 34.93(13) 11 11
O6 Zr2 Zr1 89.0(2) 5_565 11
O6 Zr2 Zr1 35.02(13) . 11
O2 Zr2 Zr1 166.02(18) 14_565 11
O2 Zr2 Zr1 77.31(18) 11 11
O2 Zr2 Zr1 111.77(15) 5_565 11
O2 Zr2 Zr1 112.32(17) . 11
Zr1 Zr2 Zr1 59.31(2) . 11
O7 Zr2 Zr1 89.0(2) . 9_565
O7 Zr2 Zr1 34.93(13) 11 9_565
O6 Zr2 Zr1 35.02(13) 5_565 9_565
O6 Zr2 Zr1 89.0(2) . 9_565
O2 Zr2 Zr1 112.32(17) 14_565 9_565
O2 Zr2 Zr1 111.77(15) 11 9_565
O2 Zr2 Zr1 77.31(18) 5_565 9_565
O2 Zr2 Zr1 166.02(18) . 9_565
Zr1 Zr2 Zr1 88.71(2) . 9_565
Zr1 Zr2 Zr1 59.20(2) 11 9_565
O7 Zr2 Zr1 34.93(13) . 3_565
O7 Zr2 Zr1 89.0(2) 11 3_565
O6 Zr2 Zr1 35.02(13) 5_565 3_565
O6 Zr2 Zr1 89.0(2) . 3_565
O2 Zr2 Zr1 77.31(18) 14_565 3_565
O2 Zr2 Zr1 166.02(18) 11 3_565
O2 Zr2 Zr1 112.32(17) 5_565 3_565
O2 Zr2 Zr1 111.77(15) . 3_565
Zr1 Zr2 Zr1 59.19(2) . 3_565
Zr1 Zr2 Zr1 88.71(2) 11 3_565
Zr1 Zr2 Zr1 59.31(2) 9_565 3_565
C7 O1 Zr1 123.4(5) . .
C7 O2 Zr2 123.8(5) . .
C13 O3 Zr1 133.2(7) . .
C14 O5 Zr1 132.6(7) . .
Zr1 O6 Zr1 108.5(3) 11 .
Zr1 O6 Zr2 109.8(3) 11 .
Zr1 O6 Zr2 109.8(3) . .
Zr2 O7 Zr1 110.4(3) . .
Zr2 O7 Zr1 110.4(3) . 3_565
Zr1 O7 Zr1 107.9(3) . 3_565
C2 C1 C6 119.6(4) . .
C2 C1 C1 126.2(7) . 7
C6 C1 C1 114.2(7) . 7
C1 C2 C3 120.2(5) . .
C1 C2 C8 121.6(6) . .
C3 C2 C8 118.2(6) . .
C2 C3 C4 120.0(5) . .
C5 C4 C3 119.9(5) . .
C5 C4 C7 119.4(8) . .
C3 C4 C7 120.6(8) . .
C4 C5 C6 120.1(5) . .
C5 C6 C1 120.2(5) . .
C5 C6 C8A 118.7(7) . .
C1 C6 C8A 121.0(7) . .
O1 C7 O2 136.6(7) . .
O1 C7 C4 111.6(8) . .
O2 C7 C4 111.8(8) . .
F2 C8 F3 109.9(10) . .
F2 C8 F1 105.8(10) . .
F3 C8 F1 103.0(10) . .
F2 C8 C2 113.8(8) . .
F3 C8 C2 112.7(8) . .
F1 C8 C2 110.9(8) . .
F1A C8A F2A 106.6(11) . .
F1A C8A F3A 107.0(11) . .
F2A C8A F3A 105.9(11) . .
F1A C8A C6 113.6(10) . .
F2A C8A C6 112.2(9) . .
F3A C8A C6 111.1(9) . .
C10 C9 C10 119.9(5) 3_565 .
C10 C9 C9 120.1(3) 3_565 9_566
C10 C9 C9 120.1(3) . 9_566
O4 C10 C9 118.0(7) . .
O4 C10 C11 121.9(6) . .
C9 C10 C11 120.1(4) . .
C12 C11 C10 120.2(4) . .
C11 C12 C11 119.7(5) . 3_565
C11 C12 C13 120.2(3) . .
C11 C12 C13 120.2(3) 3_565 .
O3 C13 O3 126.0(12) . 3_565
O3 C13 C12 117.0(6) . .
O3 C13 C12 117.0(6) 3_565 .
O5 C14 O5 127.0(13) . 11
O5 C14 C15 116.5(6) . .
O5 C14 C15 116.5(6) 11 .
C16 C15 C16 120.0(6) 6 .
C16 C15 C14 120.0(3) 6 .
C16 C15 C14 120.0(3) . .
C15 C16 C17 120.1(4) . .
C16 C17 C18 119.9(4) . .
C17 C18 C17 119.9(6) . 6
C17 C18 C19 120.0(3) . .
C17 C18 C19 120.0(3) 6 .
C20 C19 C20 63.4(13) . 13
C20 C19 C20 119.8(5) . 6
C20 C19 C20 86.9(12) 13 6
C20 C19 C20 86.9(12) . 11
C20 C19 C20 119.8(5) 13 11
C20 C19 C20 63.3(13) 6 11
C21 C19 C21 63.4(13) 6 11
C21 C19 C21 120.0(5) 6 .
C21 C19 C21 87.0(12) 11 .
C21 C19 C21 87.0(12) 6 13
C21 C19 C21 120.0(5) 11 13
C21 C19 C21 63.4(13) . 13
C20 C19 C18 120.1(3) . .
C20 C19 C18 120.1(3) 13 .
C20 C19 C18 120.1(3) 6 .
C20 C19 C18 120.1(3) 11 .
C21 C19 C18 120.0(2) 6 .
C21 C19 C18 120.0(2) 11 .
C21 C19 C18 120.0(2) . .
C21 C19 C18 120.0(2) 13 .
F4 C20 C20 119.1(6) . 14
F4 C20 C19 120.8(7) . .
C20 C20 C19 120.1(3) 14 .
F4 C20 C20 134.0(7) . 11
C20 C20 C20 90.001(1) 14 11
C19 C20 C20 46.6(6) . 11
C21 C21 C19 120.0(2) 14 .
C21 C21 C21 89.999(2) 14 11
C19 C21 C21 46.5(6) . 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O6 2.145(5) .
Zr1 O6 2.145(4) 13
Zr1 O7 2.149(5) .
Zr1 O7 2.149(5) 3_565
Zr1 O5 2.204(6) .
Zr1 O1 2.211(4) .
Zr1 O1 2.211(4) 13
Zr1 O3 2.216(6) .
Zr1 Zr1 3.4754(12) 3_565
Zr1 Zr1 3.4817(12) 11
Zr1 Zr2 3.5184(7) 9_565
Zr1 Zr2 3.5184(7) .
Zr2 O7 2.136(6) .
Zr2 O7 2.136(6) 11
Zr2 O6 2.157(6) 5_565
Zr2 O6 2.157(6) .
Zr2 O2 2.219(5) 14_565
Zr2 O2 2.219(5) 11
Zr2 O2 2.219(5) 5_565
Zr2 O2 2.219(5) .
Zr2 Zr1 3.5184(7) 11
Zr2 Zr1 3.5184(7) 9_565
Zr2 Zr1 3.5184(7) 3_565
F1 C8 1.365(9) .
F1A C8A 1.331(9) .
F2 C8 1.321(9) .
F2A C8A 1.340(9) .
F3 C8 1.343(9) .
F3A C8A 1.348(9) .
F4 C20 1.351(7) .
O1 C7 1.361(11) .
O2 C7 1.438(11) .
O3 C13 1.257(8) .
O4 C10 1.362(7) .
O5 C14 1.260(9) .
O6 Zr1 2.145(4) 11
O7 Zr1 2.149(5) 3_565
C1 C2 1.392(7) .
C1 C6 1.396(7) .
C1 C1 1.513(8) 7
C2 C3 1.396(7) .
C2 C8 1.500(8) .
C3 C4 1.397(7) .
C4 C5 1.387(7) .
C4 C7 1.498(8) .
C5 C6 1.396(7) .
C6 C8A 1.504(9) .
C9 C10 1.388(5) 3_565
C9 C10 1.388(5) .
C9 C9 1.445(19) 9_566
C10 C11 1.392(5) .
C11 C12 1.389(5) .
C12 C11 1.389(5) 3_565
C12 C13 1.491(16) .
C13 O3 1.257(8) 3_565
C14 O5 1.260(9) 11
C14 C15 1.455(17) .
C15 C16 1.388(5) 6
C15 C16 1.388(5) .
C16 C17 1.391(7) .
C17 C18 1.393(6) .
C18 C17 1.393(6) 6
C18 C19 1.504(11) .
C19 C20 1.390(7) .
C19 C20 1.390(7) 13
C19 C20 1.390(7) 6
C19 C20 1.390(7) 11
C19 C21 1.393(7) 6
C19 C21 1.393(7) 11
C19 C21 1.394(7) .
C19 C21 1.394(7) 13
C20 C20 1.389(13) 14
C20 C20 1.91(2) 11
C21 C21 1.390(12) 14
C21 C21 1.92(2) 11
