#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:51:45 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125945.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_4125945
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 H47 F24 N3 O32 Zr6'
_chemical_formula_sum            'C98 H47 F24 N3 O32 Zr6'
_chemical_formula_weight         2781.70
_chemical_name_common            LIFM-77
_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                   23.0716(2)
_cell_length_b                   23.0716(2)
_cell_length_c                   18.8222(3)
_cell_measurement_reflns_used    22541
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.8820
_cell_measurement_theta_min      4.2640
_cell_volume                     10019.0(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54535
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.737
_diffrn_reflns_theta_max         65.737
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68610
_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    0.922
_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         1.354
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0619
_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)+(0.1254P)²+42.3079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4038
_reflns_number_total             4725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-77.cif
_cod_data_source_block           LIFM-77
_cod_database_code               4125945
_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 0.42434(2) 0.0000 0.09258(3) 0.0298(2) Uani 1 2 d S T P . .
Zr2 Zr 0.5000 0.10758(3) 0.0000 0.0181(2) Uani 1 4 d S T P . .
F1 F 0.3699(7) 0.3493(6) 0.0856(8) 0.259(5) Uani 0.716(6) 1 d D U P A 1
F2 F 0.3405(7) 0.3842(5) 0.1862(8) 0.259(5) Uani 0.716(6) 1 d D . P A 1
F3 F 0.2785(7) 0.3516(6) 0.1096(8) 0.259(5) Uani 0.716(6) 1 d D . P A 1
F1A F 0.2894(15) 0.1230(10) 0.3349(16) 0.259(5) Uani 0.284(6) 1 d D . P A 2
F2A F 0.2142(9) 0.1741(14) 0.3078(18) 0.259(5) Uani 0.284(6) 1 d D . P A 2
F3A F 0.2800(16) 0.2085(13) 0.3789(10) 0.259(5) Uani 0.284(6) 1 d D . P A 2
O1 O 0.3924(2) 0.08466(18) 0.1332(3) 0.0636(14) Uani 1 1 d . . . . .
O2 O 0.44126(16) 0.15606(16) 0.0726(2) 0.0410(9) Uani 1 1 d . . . . .
O3 O 0.4424(5) 0.0000 0.2068(4) 0.099(3) Uani 1 2 d S TU P . .
O4 O 0.3322(3) 0.0000 0.0642(6) 0.086(3) Uani 1 2 d S TU P . .
O5 O 0.4253(3) 0.0530(3) 0.0000 0.073(2) Uani 1 2 d S T P . .
O6 O 0.5000 0.0532(3) 0.0926(4) 0.063(2) Uani 1 2 d S T P . .
N1 N 0.3945(6) 0.0000 0.4587(10) 0.203(7) Uani 0.5 2 d DS TU P B 1
H1A H 0.3619 0.0000 0.4345 0.244 Uiso 0.5 2 calc R U P B 1
H1B H 0.3936 0.0000 0.5055 0.244 Uiso 0.5 2 calc R U P B 1
N2 N 0.0598(9) 0.1070(9) 0.0000 0.270(12) Uani 0.25 2 d DS TU P C 1
H2A H 0.0980 0.1081 0.0000 0.324 Uiso 0.25 2 calc R U P C 1
H2B H 0.0398 0.1394 0.0000 0.324 Uiso 0.25 2 calc R U P C 1
C1 C 0.3025(4) 0.2621(4) 0.2313(5) 0.086(3) Uani 1 1 d . . . . .
C2 C 0.3363(4) 0.2784(3) 0.1746(6) 0.103(4) Uani 1 1 d D . . . .
H2 H 0.3362 0.3178 0.1598 0.124 Uiso 0.284(6) 1 calc R U P A 2
C3 C 0.3707(4) 0.2384(3) 0.1381(5) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.3947 0.2507 0.0999 0.102 Uiso 1 1 calc R U . . .
C4 C 0.3697(3) 0.1815(3) 0.1578(4) 0.0636(19) Uani 1 1 d D . . . .
C5 C 0.3367(5) 0.1649(4) 0.2148(6) 0.123(5) Uani 1 1 d . . . . .
H5 H 0.3358 0.1254 0.2290 0.148 Uiso 1 1 calc R U . . .
C6 C 0.3046(5) 0.2057(4) 0.2519(6) 0.133(5) Uani 1 1 d D . . . .
H6 H 0.2836 0.1939 0.2928 0.159 Uiso 0.716(6) 1 calc R U P A 1
C7 C 0.4040(3) 0.1372(3) 0.1172(3) 0.0519(15) Uani 1 1 d D . . . .
C8 C 0.3327(6) 0.3372(5) 0.1408(7) 0.147(6) Uani 0.716(6) 1 d D U P A 1
C9 C 0.5000 0.0000 0.2328(6) 0.137(5) Uani 1 4 d DS TU P . .
C10 C 0.5000 0.0000 0.3122(4) 0.164(5) Uani 1 4 d DS TU P . .
C11 C 0.44760(18) 0.0000 0.3490(5) 0.190(5) Uani 1 2 d DS TU P B .
H11 H 0.4119 0.0000 0.3237 0.228 Uiso 1 2 calc R U P . .
C12 C 0.44774(18) 0.0000 0.4230(5) 0.200(6) Uani 1 2 d DS TU P . .
H12 H 0.4121 0.0000 0.4482 0.240 Uiso 0.5 2 calc R U P B 2
C13 C 0.5000 0.0000 0.4601(3) 0.206(7) Uani 1 4 d DS TU P B .
C14 C 0.3097(5) 0.0000 0.0000 0.114(4) Uani 1 4 d DS TU P . .
C15 C 0.2453(4) 0.0000 0.0000 0.151(5) Uani 1 4 d DS TU P . .
C16 C 0.2152(4) 0.0000 0.0642(2) 0.189(5) Uani 1 2 d DS TU P . .
H16 H 0.2358 0.0000 0.1079 0.227 Uiso 1 2 calc R U P . .
C17 C 0.1547(4) 0.0000 0.0640(2) 0.213(6) Uani 1 2 d DS TU P . .
H17 H 0.1340 0.0000 0.1077 0.255 Uiso 1 2 calc R U P . .
C18 C 0.1249(4) 0.0000 0.0000 0.236(7) Uani 1 4 d DS TU P . .
C19 C 0.06039(19) 0.0000 0.0000 0.244(7) Uani 1 4 d DS TU P C .
C20 C 0.03029(18) 0.05228(16) 0.0000 0.257(8) Uani 1 2 d DS TU P . .
H20 H 0.0509 0.0879 0.0000 0.308 Uiso 0.75 2 calc R U P C 2
C8A C 0.2745(9) 0.1790(8) 0.3144(10) 0.147(6) Uani 0.284(6) 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'
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 70.1(3) 5 .
O5 Zr1 O6 108.8(3) 5 .
O5 Zr1 O6 70.2(2) . .
O5 Zr1 O6 70.2(2) 5 3_655
O5 Zr1 O6 108.8(3) . 3_655
O6 Zr1 O6 70.2(3) . 3_655
O5 Zr1 O3 143.30(16) 5 .
O5 Zr1 O3 143.30(16) . .
O6 Zr1 O3 81.1(3) . .
O6 Zr1 O3 81.1(3) 3_655 .
O5 Zr1 O4 79.1(3) 5 .
O5 Zr1 O4 79.1(3) . .
O6 Zr1 O4 142.49(16) . .
O6 Zr1 O4 142.49(16) 3_655 .
O3 Zr1 O4 115.1(4) . .
O5 Zr1 O1 142.1(2) 5 .
O5 Zr1 O1 77.3(2) . .
O6 Zr1 O1 76.4(2) . .
O6 Zr1 O1 140.94(19) 3_655 .
O3 Zr1 O1 74.07(19) . .
O4 Zr1 O1 76.26(18) . .
O5 Zr1 O1 77.3(2) 5 14
O5 Zr1 O1 142.1(2) . 14
O6 Zr1 O1 140.94(19) . 14
O6 Zr1 O1 76.4(2) 3_655 14
O3 Zr1 O1 74.07(19) . 14
O4 Zr1 O1 76.26(18) . 14
O1 Zr1 O1 123.0(2) . 14
O5 Zr1 Zr1 35.05(16) 5 11
O5 Zr1 Zr1 35.05(16) . 11
O6 Zr1 Zr1 90.0(2) . 11
O6 Zr1 Zr1 90.0(2) 3_655 11
O3 Zr1 Zr1 169.1(3) . 11
O4 Zr1 Zr1 75.9(3) . 11
O1 Zr1 Zr1 110.10(14) . 11
O1 Zr1 Zr1 110.10(14) 14 11
O5 Zr1 Zr1 89.4(2) 5 3_655
O5 Zr1 Zr1 89.4(2) . 3_655
O6 Zr1 Zr1 35.12(14) . 3_655
O6 Zr1 Zr1 35.13(14) 3_655 3_655
O3 Zr1 Zr1 79.0(3) . 3_655
O4 Zr1 Zr1 165.9(3) . 3_655
O1 Zr1 Zr1 109.35(13) . 3_655
O1 Zr1 Zr1 109.34(13) 14 3_655
Zr1 Zr1 Zr1 90.0 11 3_655
O5 Zr1 Zr2 89.7(2) 5 .
O5 Zr1 Zr2 34.90(16) . .
O6 Zr1 Zr2 35.31(17) . .
O6 Zr1 Zr2 90.01(19) 3_655 .
O3 Zr1 Zr2 113.2(2) . .
O4 Zr1 Zr2 111.25(17) . .
O1 Zr1 Zr2 73.33(11) . .
O1 Zr1 Zr2 163.68(11) 14 .
Zr1 Zr1 Zr2 60.132(10) 11 .
Zr1 Zr1 Zr2 60.077(10) 3_655 .
O5 Zr1 Zr2 34.90(16) 5 9_655
O5 Zr1 Zr2 89.7(2) . 9_655
O6 Zr1 Zr2 90.01(19) . 9_655
O6 Zr1 Zr2 35.31(17) 3_655 9_655
O3 Zr1 Zr2 113.2(2) . 9_655
O4 Zr1 Zr2 111.25(17) . 9_655
O1 Zr1 Zr2 163.68(11) . 9_655
O1 Zr1 Zr2 73.33(11) 14 9_655
Zr1 Zr1 Zr2 60.132(10) 11 9_655
Zr1 Zr1 Zr2 60.077(10) 3_655 9_655
Zr2 Zr1 Zr2 90.360(19) . 9_655
O5 Zr2 O5 107.7(5) . 13_655
O5 Zr2 O6 69.84(16) . 11
O5 Zr2 O6 69.84(16) 13_655 11
O5 Zr2 O6 69.84(16) . .
O5 Zr2 O6 69.84(16) 13_655 .
O6 Zr2 O6 108.5(4) 11 .
O5 Zr2 O2 142.00(11) . 13_655
O5 Zr2 O2 78.8(2) 13_655 13_655
O6 Zr2 O2 142.36(10) 11 13_655
O6 Zr2 O2 78.2(2) . 13_655
O5 Zr2 O2 78.8(2) . 11
O5 Zr2 O2 142.00(11) 13_655 11
O6 Zr2 O2 78.2(2) 11 11
O6 Zr2 O2 142.36(10) . 11
O2 Zr2 O2 119.7(2) 13_655 11
O5 Zr2 O2 142.00(11) . 6_655
O5 Zr2 O2 78.8(2) 13_655 6_655
O6 Zr2 O2 78.2(2) 11 6_655
O6 Zr2 O2 142.36(10) . 6_655
O2 Zr2 O2 75.8(2) 13_655 6_655
O2 Zr2 O2 75.0(2) 11 6_655
O5 Zr2 O2 78.8(2) . .
O5 Zr2 O2 142.00(11) 13_655 .
O6 Zr2 O2 142.36(10) 11 .
O6 Zr2 O2 78.2(2) . .
O2 Zr2 O2 75.0(2) 13_655 .
O2 Zr2 O2 75.8(2) 11 .
O2 Zr2 O2 119.7(2) 6_655 .
O5 Zr2 Zr1 34.78(12) . .
O5 Zr2 Zr1 89.1(2) 13_655 .
O6 Zr2 Zr1 89.42(19) 11 .
O6 Zr2 Zr1 35.06(11) . .
O2 Zr2 Zr1 110.75(10) 13_655 .
O2 Zr2 Zr1 111.01(10) 11 .
O2 Zr2 Zr1 164.98(10) 6_655 .
O2 Zr2 Zr1 75.34(10) . .
O5 Zr2 Zr1 34.79(12) . 11
O5 Zr2 Zr1 89.1(2) 13_655 11
O6 Zr2 Zr1 35.06(11) 11 11
O6 Zr2 Zr1 89.42(19) . 11
O2 Zr2 Zr1 164.98(10) 13_655 11
O2 Zr2 Zr1 75.34(10) 11 11
O2 Zr2 Zr1 110.75(10) 6_655 11
O2 Zr2 Zr1 111.01(10) . 11
Zr1 Zr2 Zr1 59.74(2) . 11
O5 Zr2 Zr1 89.1(2) . 9_655
O5 Zr2 Zr1 34.78(12) 13_655 9_655
O6 Zr2 Zr1 35.06(11) 11 9_655
O6 Zr2 Zr1 89.42(19) . 9_655
O2 Zr2 Zr1 111.01(10) 13_655 9_655
O2 Zr2 Zr1 110.75(10) 11 9_655
O2 Zr2 Zr1 75.34(10) 6_655 9_655
O2 Zr2 Zr1 164.98(10) . 9_655
Zr1 Zr2 Zr1 89.641(19) . 9_655
Zr1 Zr2 Zr1 59.85(2) 11 9_655
O5 Zr2 Zr1 89.1(2) . 3_655
O5 Zr2 Zr1 34.78(12) 13_655 3_655
O6 Zr2 Zr1 89.42(19) 11 3_655
O6 Zr2 Zr1 35.06(11) . 3_655
O2 Zr2 Zr1 75.34(10) 13_655 3_655
O2 Zr2 Zr1 164.98(10) 11 3_655
O2 Zr2 Zr1 111.01(10) 6_655 3_655
O2 Zr2 Zr1 110.75(10) . 3_655
Zr1 Zr2 Zr1 59.85(2) . 3_655
Zr1 Zr2 Zr1 89.642(19) 11 3_655
Zr1 Zr2 Zr1 59.74(2) 9_655 3_655
C7 O1 Zr1 133.2(3) . .
C7 O2 Zr2 129.9(3) . .
C9 O3 Zr1 121.1(7) . .
C14 O4 Zr1 127.3(7) . .
Zr1 O5 Zr1 109.9(3) . 11
Zr1 O5 Zr2 110.3(2) . .
Zr1 O5 Zr2 110.3(2) 11 .
Zr1 O6 Zr1 109.8(3) . 3_655
Zr1 O6 Zr2 109.6(2) . .
Zr1 O6 Zr2 109.6(2) 3_655 .
C12 N1 N1 118.7(8) . 11_556
C6 C1 C2 117.5(7) . .
C6 C1 C1 119.1(8) . 7
C2 C1 C1 123.3(9) . 7
C1 C2 C3 121.6(8) . .
C1 C2 C8 123.0(8) . .
C3 C2 C8 114.8(8) . .
C4 C3 C2 119.4(7) . .
C3 C4 C5 119.4(6) . .
C3 C4 C7 120.4(6) . .
C5 C4 C7 120.1(6) . .
C4 C5 C6 120.1(8) . .
C1 C6 C5 121.8(8) . .
C1 C6 C8A 126.9(10) . .
C5 C6 C8A 111.3(10) . .
O1 C7 O2 128.2(5) . .
O1 C7 C4 114.6(5) . .
O2 C7 C4 117.2(5) . .
F1 C8 F2 102.9(11) . .
F1 C8 F3 100.9(11) . .
F2 C8 F3 100.7(10) . .
F1 C8 C2 118.0(10) . .
F2 C8 C2 115.9(10) . .
F3 C8 C2 115.8(11) . .
O3 C9 O3 139.7(11) . 3_655
O3 C9 C10 110.2(6) . .
O3 C9 C10 110.2(6) 3_655 .
C11 C10 C11 120.3(6) 3_655 .
C11 C10 C9 119.8(3) 3_655 .
C11 C10 C9 119.8(3) . .
C12 C11 C10 119.7(5) . .
C11 C12 C13 120.2(4) . .
C11 C12 N1 118.6(9) . .
C13 C12 N1 121.2(9) . .
C12 C13 C12 119.8(6) . 3_655
C12 C13 C13 120.1(3) . 5_556
C12 C13 C13 120.1(3) 3_655 5_556
O4 C14 O4 133.5(11) . 11
O4 C14 C15 113.2(6) . .
O4 C14 C15 113.2(6) 11 .
C16 C15 C16 120.3(6) 5 .
C16 C15 C14 119.9(3) 5 .
C16 C15 C14 119.9(3) . .
C15 C16 C17 119.8(5) . .
C18 C17 C16 119.8(5) . .
C17 C18 C17 120.6(6) . 5
C17 C18 C19 119.7(3) . .
C17 C18 C19 119.7(3) 5 .
C20 C19 C20 120.1(5) 5 .
C20 C19 C18 119.9(2) 5 .
C20 C19 C18 119.9(2) . .
C19 C20 C20 119.9(2) . 6
C19 C20 N2 121.7(10) . .
C20 C20 N2 118.4(9) 6 .
F1A C8A F3A 101.0(13) . .
F1A C8A F2A 101.2(13) . .
F3A C8A F2A 101.9(13) . .
F1A C8A C6 119.0(13) . .
F3A C8A C6 116.1(13) . .
F2A C8A C6 115.0(13) . .
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) 5
Zr1 O5 2.129(4) .
Zr1 O6 2.134(4) .
Zr1 O6 2.134(4) 3_655
Zr1 O3 2.190(8) .
Zr1 O4 2.193(7) .
Zr1 O1 2.223(4) .
Zr1 O1 2.223(4) 14
Zr1 Zr1 3.4852(12) 11
Zr1 Zr1 3.4911(11) 3_655
Zr1 Zr2 3.4991(6) .
Zr1 Zr2 3.4991(6) 9_655
Zr2 O5 2.135(6) .
Zr2 O5 2.135(6) 13_655
Zr2 O6 2.147(6) 11
Zr2 O6 2.147(6) .
Zr2 O2 2.226(3) 13_655
Zr2 O2 2.226(3) 11
Zr2 O2 2.226(3) 6_655
Zr2 O2 2.226(3) .
Zr2 Zr1 3.4991(6) 11
Zr2 Zr1 3.4991(6) 9_655
Zr2 Zr1 3.4991(6) 3_655
F1 C8 1.376(14) .
F2 C8 1.392(14) .
F3 C8 1.420(14) .
F1A C8A 1.391(16) .
F2A C8A 1.401(16) .
F3A C8A 1.398(16) .
O1 C7 1.277(8) .
O2 C7 1.278(7) .
O3 C9 1.416(12) .
O4 C14 1.315(11) .
O5 Zr1 2.129(4) 11
O6 Zr1 2.134(4) 3_655
N1 C12 1.401(10) .
N1 N1 1.55(4) 11_556
N2 C20 1.43(2) .
C1 C6 1.359(13) .
C1 C2 1.375(12) .
C1 C1 1.492(14) 7
C2 C3 1.399(10) .
C2 C8 1.499(9) .
C3 C4 1.365(10) .
C4 C5 1.369(11) .
C4 C7 1.502(6) .
C5 C6 1.385(11) .
C6 C8A 1.500(10) .
C9 O3 1.416(12) 3_655
C9 C10 1.494(9) .
C10 C11 1.394(6) 3_655
C10 C11 1.394(6) .
C11 C12 1.393(7) .
C12 C13 1.394(6) .
C13 C12 1.394(6) 3_655
C13 C13 1.500(10) 5_556
C14 O4 1.315(11) 11
C14 C15 1.486(9) .
C15 C16 1.393(6) 5
C15 C16 1.393(6) .
C16 C17 1.396(7) .
C17 C18 1.388(6) .
C18 C17 1.388(6) 5
C18 C19 1.489(8) .
C19 C20 1.392(5) 5
C19 C20 1.392(5) .
C20 C20 1.398(9) 6
