#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:50:54 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125942.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_4125942
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 H48 F24 N2 O32 Zr6'
_chemical_formula_sum            'C99 H48 F24 N2 O32 Zr6'
_chemical_formula_weight         2780.71
_chemical_name_common            LIFM-76
_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                   23.07220(10)
_cell_length_b                   23.07220(10)
_cell_length_c                   18.8821(2)
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.3170
_cell_measurement_theta_min      4.2830
_cell_volume                     10051.44(12)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19198
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.463
_diffrn_reflns_theta_max         65.463
_diffrn_reflns_theta_min         4.285
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94365
_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            'Pale Yellow'
_exptl_crystal_density_diffrn    0.919
_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         1.090
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0575
_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)+(0.1064P)²+36.8225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4074
_reflns_number_total             4638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-76.cif
_cod_data_source_block           LIFM-76
_cod_original_cell_volume        10051.44(14)
_cod_database_code               4125942
_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 0.42425(2) 0.09235(3) 0.0260(2) Uani 1 2 d S T P . .
Zr2 Zr 0.10752(3) 0.5000 0.0000 0.0151(2) Uani 1 4 d S T P . .
F1 F 0.1779(11) 0.2230(9) 0.3307(15) 0.264(5) Uani 0.306(6) 1 d D . P A 1
F2 F 0.2138(10) 0.2960(14) 0.3847(9) 0.264(5) Uani 0.306(6) 1 d D . P A 1
F3 F 0.1270(8) 0.2995(13) 0.3448(13) 0.264(5) Uani 0.306(6) 1 d D . P A 1
F1A F 0.3516(5) 0.2786(6) 0.1089(7) 0.264(5) Uani 0.694(6) 1 d D . P A 2
F2A F 0.3512(5) 0.3699(7) 0.0864(7) 0.264(5) Uani 0.694(6) 1 d D . P A 2
F3A F 0.3837(4) 0.3399(7) 0.1866(7) 0.264(5) Uani 0.694(6) 1 d D . P A 2
O1 O 0.08534(17) 0.39172(18) 0.1312(2) 0.0586(12) Uani 1 1 d . . . . .
O2 O 0.15645(14) 0.44129(15) 0.07177(18) 0.0353(8) Uani 1 1 d . . . . .
O3 O 0.0000 0.4403(5) 0.2061(3) 0.110(3) Uani 1 2 d S TU P . .
O4 O 0.0000 0.3318(2) 0.0629(5) 0.075(2) Uani 1 2 d S TU P . .
O5 O 0.0529(3) 0.4258(3) 0.0000 0.0672(19) Uani 1 2 d S TU P . .
O6 O 0.0529(2) 0.5000 0.0921(4) 0.0586(18) Uani 1 2 d S T P . .
N1 N 0.0000 0.3947(6) 0.4602(9) 0.234(8) Uani 0.5 2 d DS TU P B 1
H1A H 0.0000 0.3618 0.4368 0.281 Uiso 0.5 2 calc R U P B 1
H1B H 0.0000 0.3945 0.5069 0.281 Uiso 0.5 2 calc R U P B 1
C1 C 0.2617(3) 0.3029(3) 0.2310(5) 0.085(3) Uani 1 1 d . . . . .
C2 C 0.2046(4) 0.3054(5) 0.2531(6) 0.135(5) Uani 1 1 d D . . . .
H2 H 0.1926 0.2866 0.2954 0.162 Uiso 0.694(6) 1 calc R U P A 2
C3 C 0.1655(3) 0.3358(5) 0.2120(6) 0.123(4) Uani 1 1 d . . . . .
H3 H 0.1254 0.3331 0.2231 0.147 Uiso 1 1 calc R U . . .
C4 C 0.1819(3) 0.3693(3) 0.1568(4) 0.0576(17) Uani 1 1 d . . . . .
C5 C 0.2390(3) 0.3695(4) 0.1365(5) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.2513 0.3930 0.0980 0.097 Uiso 1 1 calc R U . . .
C6 C 0.2786(3) 0.3353(4) 0.1725(5) 0.097(3) Uani 1 1 d D . . . .
H6 H 0.3177 0.3339 0.1570 0.117 Uiso 0.306(6) 1 calc R U P A 1
C7 C 0.1375(2) 0.4040(2) 0.1163(3) 0.0470(14) Uani 1 1 d . . . . .
C8 C 0.1823(8) 0.2833(9) 0.3233(9) 0.148(6) Uani 0.306(6) 1 d D U P A 1
C9 C 0.0000 0.5000 0.2337(6) 0.151(5) Uani 1 4 d DS TU P . .
C10 C 0.0000 0.5000 0.3127(4) 0.182(5) Uani 1 4 d DS TU P . .
C11 C 0.0000 0.44751(18) 0.3496(4) 0.210(6) Uani 1 2 d DS TU P B .
H11 H 0.0000 0.4118 0.3244 0.252 Uiso 1 2 calc R U P . .
C12 C 0.0000 0.44775(18) 0.4232(4) 0.228(6) Uani 1 2 d DS TU P . .
H12 H 0.0000 0.4121 0.4484 0.274 Uiso 0.5 2 calc R U P B 2
C13 C 0.0000 0.5000 0.4604(2) 0.236(8) Uani 1 4 d DS TU P B .
C14 C 0.0000 0.3099(5) 0.0000 0.104(4) Uani 1 4 d DS TU P . .
C15 C 0.0000 0.2454(4) 0.0000 0.146(4) Uani 1 4 d DS TU P . .
C16 C 0.0000 0.2155(4) 0.0639(2) 0.186(5) Uani 1 2 d DS TU P . .
H16 H 0.0000 0.2361 0.1074 0.223 Uiso 1 2 calc R U P . .
C17 C 0.0000 0.1548(4) 0.0638(2) 0.219(6) Uani 1 2 d DS TU P . .
H17 H 0.0000 0.1341 0.1073 0.263 Uiso 1 2 calc R U P . .
C18 C 0.0000 0.1249(3) 0.0000 0.242(7) Uani 1 4 d DS TU P . .
C19 C 0.0000 0.06040(19) 0.0000 0.260(7) Uani 1 4 d DS TU P D .
C20 C 0.05232(16) 0.03014(18) 0.0000 0.272(8) Uani 1 2 d DS TU P . .
H20 H 0.0880 0.0507 0.0000 0.327 Uiso 0.75 2 calc R U P C 2
C8A C 0.3379(5) 0.3328(6) 0.1395(7) 0.148(6) Uani 0.694(6) 1 d D . P A 2
C21 C 0.1093(6) 0.0615(8) 0.0000 0.276(12) Uani 0.25 2 d DS TU P D 1
H21A H 0.1024 0.1034 0.0000 0.414 Uiso 0.25 2 calc R U P D 1
H21B H 0.1314 0.0508 0.0424 0.414 Uiso 0.125 1 calc R U P D 1
H21C H 0.1314 0.0508 -0.0424 0.414 Uiso 0.125 1 calc R 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'
N N 0.0311 0.0180 '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 70.0(3) 13 .
O5 Zr1 O6 69.9(2) 13 3_565
O5 Zr1 O6 108.2(3) . 3_565
O5 Zr1 O6 108.2(3) 13 .
O5 Zr1 O6 69.9(2) . .
O6 Zr1 O6 69.9(3) 3_565 .
O5 Zr1 O3 143.52(15) 13 .
O5 Zr1 O3 143.52(15) . .
O6 Zr1 O3 82.1(3) 3_565 .
O6 Zr1 O3 82.1(3) . .
O5 Zr1 O4 79.0(3) 13 .
O5 Zr1 O4 79.0(3) . .
O6 Zr1 O4 142.42(14) 3_565 .
O6 Zr1 O4 142.42(14) . .
O3 Zr1 O4 114.4(4) . .
O5 Zr1 O1 141.35(17) 13 .
O5 Zr1 O1 76.6(2) . .
O6 Zr1 O1 141.45(17) 3_565 .
O6 Zr1 O1 76.75(18) . .
O3 Zr1 O1 74.55(18) . .
O4 Zr1 O1 75.96(15) . .
O5 Zr1 O1 76.6(2) 13 13
O5 Zr1 O1 141.35(17) . 13
O6 Zr1 O1 76.75(18) 3_565 13
O6 Zr1 O1 141.44(17) . 13
O3 Zr1 O1 74.55(18) . 13
O4 Zr1 O1 75.97(15) . 13
O1 Zr1 O1 123.9(2) . 13
O5 Zr1 Zr1 35.03(14) 13 11
O5 Zr1 Zr1 35.03(14) . 11
O6 Zr1 Zr1 89.88(19) 3_565 11
O6 Zr1 Zr1 89.88(19) . 11
O3 Zr1 Zr1 170.2(3) . 11
O4 Zr1 Zr1 75.4(2) . 11
O1 Zr1 Zr1 109.18(12) . 11
O1 Zr1 Zr1 109.18(12) 13 11
O5 Zr1 Zr1 89.04(19) 13 3_565
O5 Zr1 Zr1 89.04(19) . 3_565
O6 Zr1 Zr1 34.95(13) 3_565 3_565
O6 Zr1 Zr1 34.95(12) . 3_565
O3 Zr1 Zr1 80.2(3) . 3_565
O4 Zr1 Zr1 165.4(2) . 3_565
O1 Zr1 Zr1 109.66(11) . 3_565
O1 Zr1 Zr1 109.66(11) 13 3_565
Zr1 Zr1 Zr1 90.000(1) 11 3_565
O5 Zr1 Zr2 89.44(19) 13 .
O5 Zr1 Zr2 34.61(14) . .
O6 Zr1 Zr2 89.75(17) 3_565 .
O6 Zr1 Zr2 35.27(15) . .
O3 Zr1 Zr2 113.9(2) . .
O4 Zr1 Zr2 110.94(15) . .
O1 Zr1 Zr2 72.91(10) . .
O1 Zr1 Zr2 163.18(10) 13 .
Zr1 Zr1 Zr2 60.118(9) 11 .
Zr1 Zr1 Zr2 60.040(9) 3_565 .
O5 Zr1 Zr2 34.61(14) 13 9_565
O5 Zr1 Zr2 89.44(19) . 9_565
O6 Zr1 Zr2 35.27(15) 3_565 9_565
O6 Zr1 Zr2 89.75(17) . 9_565
O3 Zr1 Zr2 113.9(2) . 9_565
O4 Zr1 Zr2 110.94(15) . 9_565
O1 Zr1 Zr2 163.18(10) . 9_565
O1 Zr1 Zr2 72.90(10) 13 9_565
Zr1 Zr1 Zr2 60.119(9) 11 9_565
Zr1 Zr1 Zr2 60.040(9) 3_565 9_565
Zr2 Zr1 Zr2 90.275(18) . 9_565
O5 Zr2 O5 107.3(4) . 5_565
O5 Zr2 O6 69.67(14) . .
O5 Zr2 O6 69.67(14) 5_565 .
O5 Zr2 O6 69.67(14) . 11
O5 Zr2 O6 69.67(14) 5_565 11
O6 Zr2 O6 108.2(4) . 11
O5 Zr2 O2 142.32(9) . 14_565
O5 Zr2 O2 79.05(19) 5_565 14_565
O6 Zr2 O2 78.70(17) . 14_565
O6 Zr2 O2 142.30(9) 11 14_565
O5 Zr2 O2 79.05(19) . 11
O5 Zr2 O2 142.32(9) 5_565 11
O6 Zr2 O2 142.30(9) . 11
O6 Zr2 O2 78.70(17) 11 11
O2 Zr2 O2 118.99(18) 14_565 11
O5 Zr2 O2 142.32(9) . 5_565
O5 Zr2 O2 79.05(19) 5_565 5_565
O6 Zr2 O2 142.30(9) . 5_565
O6 Zr2 O2 78.70(17) 11 5_565
O2 Zr2 O2 75.09(18) 14_565 5_565
O2 Zr2 O2 75.05(18) 11 5_565
O5 Zr2 O2 79.05(19) . .
O5 Zr2 O2 142.32(9) 5_565 .
O6 Zr2 O2 78.70(17) . .
O6 Zr2 O2 142.30(9) 11 .
O2 Zr2 O2 75.05(18) 14_565 .
O2 Zr2 O2 75.08(18) 11 .
O2 Zr2 O2 118.99(18) 5_565 .
O5 Zr2 Zr1 34.69(11) . 11
O5 Zr2 Zr1 88.99(19) 5_565 11
O6 Zr2 Zr1 89.31(17) . 11
O6 Zr2 Zr1 34.99(9) 11 11
O2 Zr2 Zr1 165.37(9) 14_565 11
O2 Zr2 Zr1 75.64(9) 11 11
O2 Zr2 Zr1 111.13(9) 5_565 11
O2 Zr2 Zr1 111.05(9) . 11
O5 Zr2 Zr1 88.99(19) . 9_565
O5 Zr2 Zr1 34.69(11) 5_565 9_565
O6 Zr2 Zr1 89.31(17) . 9_565
O6 Zr2 Zr1 34.99(9) 11 9_565
O2 Zr2 Zr1 111.05(9) 14_565 9_565
O2 Zr2 Zr1 111.13(9) 11 9_565
O2 Zr2 Zr1 75.64(9) 5_565 9_565
O2 Zr2 Zr1 165.37(9) . 9_565
Zr1 Zr2 Zr1 59.921(19) 11 9_565
O5 Zr2 Zr1 88.99(19) . 3_565
O5 Zr2 Zr1 34.69(11) 5_565 3_565
O6 Zr2 Zr1 35.00(9) . 3_565
O6 Zr2 Zr1 89.30(17) 11 3_565
O2 Zr2 Zr1 75.64(9) 14_565 3_565
O2 Zr2 Zr1 165.37(9) 11 3_565
O2 Zr2 Zr1 111.05(9) 5_565 3_565
O2 Zr2 Zr1 111.13(9) . 3_565
Zr1 Zr2 Zr1 89.725(18) 11 3_565
Zr1 Zr2 Zr1 59.762(18) 9_565 3_565
O5 Zr2 Zr1 34.69(11) . .
O5 Zr2 Zr1 88.99(19) 5_565 .
O6 Zr2 Zr1 34.99(9) . .
O6 Zr2 Zr1 89.31(17) 11 .
O2 Zr2 Zr1 111.12(9) 14_565 .
O2 Zr2 Zr1 111.05(9) 11 .
O2 Zr2 Zr1 165.37(9) 5_565 .
O2 Zr2 Zr1 75.64(9) . .
Zr1 Zr2 Zr1 59.763(18) 11 .
Zr1 Zr2 Zr1 89.726(18) 9_565 .
Zr1 Zr2 Zr1 59.920(19) 3_565 .
C7 O1 Zr1 133.7(3) . .
C7 O2 Zr2 129.5(3) . .
C9 O3 Zr1 120.6(7) . .
C14 O4 Zr1 127.7(7) . .
Zr2 O5 Zr1 110.7(2) . 11
Zr2 O5 Zr1 110.7(2) . .
Zr1 O5 Zr1 109.9(3) 11 .
Zr1 O6 Zr1 110.1(3) . 3_565
Zr1 O6 Zr2 109.7(2) . .
Zr1 O6 Zr2 109.7(2) 3_565 .
C12 N1 N1 119.7(8) . 11_556
C2 C1 C6 119.0(6) . .
C2 C1 C1 118.6(8) . 7
C6 C1 C1 122.3(8) . 7
C3 C2 C1 118.3(8) . .
C3 C2 C8 116.1(10) . .
C1 C2 C8 125.2(9) . .
C4 C3 C2 122.7(8) . .
C3 C4 C5 119.0(6) . .
C3 C4 C7 120.3(6) . .
C5 C4 C7 120.6(6) . .
C4 C5 C6 119.6(7) . .
C5 C6 C1 120.8(7) . .
C5 C6 C8A 114.7(7) . .
C1 C6 C8A 124.3(7) . .
O1 C7 O2 128.3(5) . .
O1 C7 C4 114.5(5) . .
O2 C7 C4 117.2(5) . .
F3 C8 F2 100.3(12) . .
F3 C8 F1 99.8(12) . .
F2 C8 F1 99.4(12) . .
F3 C8 C2 118.7(12) . .
F2 C8 C2 118.7(13) . .
F1 C8 C2 116.5(12) . .
O3 C9 O3 138.5(10) . 3_565
O3 C9 C10 110.7(5) . .
O3 C9 C10 110.7(5) 3_565 .
C11 C10 C11 120.3(6) 3_565 .
C11 C10 C9 119.9(3) 3_565 .
C11 C10 C9 119.9(3) . .
C12 C11 C10 119.6(5) . .
C11 C12 C13 120.4(4) . .
C11 C12 N1 119.5(8) . .
C13 C12 N1 120.1(9) . .
C12 C13 C12 119.6(6) . 3_565
C12 C13 C13 120.2(3) . 5_566
C12 C13 C13 120.2(3) 3_565 5_566
O4 C14 O4 134.0(11) 11 .
O4 C14 C15 113.0(5) 11 .
O4 C14 C15 113.0(5) . .
C16 C15 C16 120.4(6) 6 .
C16 C15 C14 119.8(3) 6 .
C16 C15 C14 119.8(3) . .
C15 C16 C17 119.8(5) . .
C18 C17 C16 119.8(4) . .
C17 C18 C17 120.5(6) . 6
C17 C18 C19 119.8(3) . .
C17 C18 C19 119.8(3) 6 .
C20 C19 C20 119.9(5) 6 .
C20 C19 C18 120.0(2) 6 .
C20 C19 C18 120.0(2) . .
C20 C20 C19 120.0(2) 5 .
C20 C20 C21 118.8(9) 5 .
C19 C20 C21 121.1(9) . .
F2A C8A F3A 103.1(10) . .
F2A C8A F1A 101.9(10) . .
F3A C8A F1A 101.4(9) . .
F2A C8A C6 119.2(9) . .
F3A C8A C6 114.9(10) . .
F1A C8A C6 114.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.129(4) 13
Zr1 O5 2.129(4) .
Zr1 O6 2.132(3) 3_565
Zr1 O6 2.132(3) .
Zr1 O3 2.179(7) .
Zr1 O4 2.204(6) .
Zr1 O1 2.231(4) .
Zr1 O1 2.231(4) 13
Zr1 Zr1 3.4873(10) 11
Zr1 Zr1 3.4956(10) 3_565
Zr1 Zr2 3.4998(5) .
Zr1 Zr2 3.4999(5) 9_565
Zr2 O5 2.125(5) .
Zr2 O5 2.125(5) 5_565
Zr2 O6 2.147(5) .
Zr2 O6 2.147(5) 11
Zr2 O2 2.224(3) 14_565
Zr2 O2 2.224(3) 11
Zr2 O2 2.224(3) 5_565
Zr2 O2 2.224(3) .
Zr2 Zr1 3.4998(5) 11
Zr2 Zr1 3.4998(5) 9_565
Zr2 Zr1 3.4998(5) 3_565
F1 C8 1.402(15) .
F2 C8 1.399(15) .
F3 C8 1.389(15) .
F1A C8A 1.412(13) .
F2A C8A 1.354(13) .
F3A C8A 1.391(13) .
O1 C7 1.268(7) .
O2 C7 1.281(7) .
O3 C9 1.472(12) .
O4 C14 1.290(9) .
O5 Zr1 2.129(4) 11
O6 Zr1 2.132(3) 3_565
N1 C12 1.409(10) .
N1 N1 1.50(3) 11_556
C1 C2 1.382(12) .
C1 C6 1.389(11) .
C1 C1 1.524(12) 7
C2 C3 1.382(10) .
C2 C8 1.511(10) .
C3 C4 1.353(10) .
C4 C5 1.372(9) .
C4 C7 1.507(7) .
C5 C6 1.386(9) .
C6 C8A 1.506(9) .
C9 O3 1.472(12) 3_565
C9 C10 1.493(9) .
C10 C11 1.396(6) 3_565
C10 C11 1.396(6) .
C11 C12 1.391(7) .
C12 C13 1.395(6) .
C13 C12 1.395(6) 3_565
C13 C13 1.495(9) 5_566
C14 O4 1.290(9) 11
C14 C15 1.489(9) .
C15 C16 1.390(6) 6
C15 C16 1.390(6) .
C16 C17 1.400(7) .
C17 C18 1.388(6) .
C18 C17 1.388(6) 6
C18 C19 1.488(8) .
C19 C20 1.394(5) 6
C19 C20 1.394(5) .
C20 C20 1.391(8) 5
C20 C21 1.501(10) .
