#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:53:16 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125950.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_4125950
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         'C100 H48 F24 O32 Zr6'
_chemical_formula_sum            'C100 H48 F24 O32 Zr6'
_chemical_formula_weight         2764.70
_chemical_name_common            LIFM-83
_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                   23.0135(3)
_cell_length_b                   23.0135(3)
_cell_length_c                   18.9024(6)
_cell_measurement_reflns_used    6833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.4430
_cell_measurement_theta_min      3.8190
_cell_volume                     10011.1(4)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16679
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        63.661
_diffrn_reflns_theta_max         63.661
_diffrn_reflns_theta_min         3.842
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47515
_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    0.917
_exptl_crystal_description       Block
_exptl_crystal_F_000             2720
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0859
_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)+(0.1557P)²+73.7382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3169
_reflns_number_total             4405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-83.cif
_cod_data_source_block           LIFM-83
_cod_database_code               4125950
_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 0.42398(4) 0.09239(6) 0.0340(4) Uani 1 2 d S T P . .
Zr2 Zr 0.10751(5) 0.5000 0.0000 0.0172(4) Uani 1 4 d S T P . .
F1 F 0.3887(8) 0.3471(11) 0.2018(13) 0.274(6) Uani 0.657(9) 1 d D U P A 1
F2 F 0.3595(9) 0.2820(10) 0.1095(13) 0.274(6) Uani 0.657(9) 1 d D . P A 1
F3 F 0.3549(9) 0.3840(11) 0.0912(12) 0.274(6) Uani 0.657(9) 1 d D . P A 1
F1A F 0.2046(16) 0.2069(11) 0.313(2) 0.274(6) Uani 0.343(9) 1 d D . P A 2
F2A F 0.1923(17) 0.2941(16) 0.3810(12) 0.274(6) Uani 0.343(9) 1 d D . P A 2
F3A F 0.1152(11) 0.2598(18) 0.306(2) 0.274(6) Uani 0.343(9) 1 d D . P A 2
O1 O 0.0863(3) 0.3929(3) 0.1306(4) 0.070(2) Uani 1 1 d . U . . .
O2 O 0.1572(2) 0.4421(2) 0.0718(3) 0.0354(13) Uani 1 1 d . . . . .
O3 O 0.0000 0.4335(7) 0.2083(7) 0.103(4) Uani 1 2 d S TU P . .
O4 O 0.0000 0.3291(7) 0.0702(9) 0.119(5) Uani 1 2 d S TU P . .
O5 O 0.0528(4) 0.5000 0.0921(6) 0.058(3) Uani 1 2 d S TU P . .
O6 O 0.0538(5) 0.4257(5) 0.0000 0.067(3) Uani 1 2 d S TU P . .
C1 C 0.2623(6) 0.3025(5) 0.2297(6) 0.095(3) Uani 1 1 d . U . . .
C2 C 0.2811(6) 0.3369(5) 0.1730(7) 0.116(4) Uani 1 1 d D U . . .
H2 H 0.3207 0.3372 0.1591 0.139 Uiso 0.343(9) 1 calc R U P A 2
C3 C 0.2397(5) 0.3712(4) 0.1373(6) 0.075(3) Uani 1 1 d . U . . .
H3 H 0.2520 0.3948 0.0989 0.090 Uiso 1 1 calc R U . . .
C4 C 0.1831(4) 0.3713(4) 0.1562(5) 0.059(3) Uani 1 1 d . U . . .
C5 C 0.1656(6) 0.3362(5) 0.2133(6) 0.100(5) Uani 1 1 d . U . . .
H5 H 0.1259 0.3359 0.2272 0.120 Uiso 1 1 calc R U . . .
C6 C 0.2047(6) 0.3028(5) 0.2490(6) 0.101(4) Uani 1 1 d D U . . .
H6 H 0.1921 0.2795 0.2875 0.121 Uiso 0.657(9) 1 calc R U P A 1
C7 C 0.1392(4) 0.4044(4) 0.1162(6) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.3431(7) 0.3395(7) 0.1474(9) 0.161(5) Uani 0.657(9) 1 d D U P A 1
C9 C 0.0000 0.5000 0.2333(7) 0.174(8) Uani 1 4 d DS TU P . .
C10 C 0.0000 0.5000 0.3126(5) 0.189(8) Uani 1 4 d DS TU P . .
C11 C 0.0112(14) 0.5513(3) 0.3493(5) 0.200(9) Uani 0.5 1 d D U P C .
H11 H 0.0188 0.5862 0.3242 0.240 Uiso 0.5 1 calc R U P . .
C12 C 0.0112(14) 0.5512(3) 0.4231(5) 0.206(9) Uani 0.5 1 d D U P . .
H12 H 0.0188 0.5862 0.4481 0.247 Uiso 0.375 1 calc R U P B 2
C13 C 0.0000 0.5000 0.4603(3) 0.209(10) Uani 1 4 d DS TU P C .
C14 C 0.023(3) 0.6066(9) 0.4621(11) 0.204(10) Uani 0.125 1 d D U P C 1
H14A H 0.0216 0.5993 0.5132 0.306 Uiso 0.125 1 calc R U P C 1
H14B H 0.0619 0.6209 0.4494 0.306 Uiso 0.125 1 calc R U P C 1
H14C H -0.0060 0.6357 0.4494 0.306 Uiso 0.125 1 calc R U P C 1
C15 C 0.0000 0.3130(7) 0.0000 0.154(6) Uani 1 4 d DS TU P . .
C16 C 0.0000 0.2479(6) 0.0000 0.178(6) Uani 1 4 d DS TU P . .
C17 C 0.0000 0.2178(6) 0.0638(2) 0.204(7) Uani 1 2 d DS TU P . .
H17 H 0.0000 0.2385 0.1073 0.245 Uiso 1 2 calc R U P . .
C18 C 0.0000 0.1570(6) 0.0637(2) 0.221(7) Uani 1 2 d DS TU P . .
H18 H 0.0000 0.1364 0.1073 0.265 Uiso 1 2 calc R U P . .
C19 C 0.0000 0.1266(5) 0.0000 0.234(8) Uani 1 4 d DS TU P . .
C20 C 0.0000 0.0608(2) 0.0000 0.243(9) Uani 1 4 d DS TU P E .
C21 C 0.05240(16) 0.03023(19) 0.0000 0.251(9) Uani 1 2 d DS TU P . .
H21 H 0.0882 0.0508 0.0000 0.302 Uiso 0.75 2 calc R U P D 2
C22 C 0.1092(6) 0.0624(9) 0.0000 0.253(13) Uani 0.25 2 d DS TU P E 1
H22A H 0.1017 0.1044 0.0000 0.380 Uiso 0.25 2 calc R U P E 1
H22B H 0.1314 0.0520 0.0423 0.380 Uiso 0.125 1 calc R U P E 1
H22C H 0.1314 0.0520 -0.0423 0.380 Uiso 0.125 1 calc R U P E 1
C8A C 0.1800(10) 0.2677(8) 0.3087(9) 0.161(5) Uani 0.343(9) 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 69.6(4) . 3_565
O5 Zr1 O6 108.2(4) . 13
O5 Zr1 O6 69.7(4) 3_565 13
O5 Zr1 O6 69.7(4) . .
O5 Zr1 O6 108.2(4) 3_565 .
O6 Zr1 O6 70.7(5) 13 .
O5 Zr1 O3 85.4(5) . .
O5 Zr1 O3 85.4(5) 3_565 .
O6 Zr1 O3 144.1(2) 13 .
O6 Zr1 O3 144.1(2) . .
O5 Zr1 O4 143.7(2) . .
O5 Zr1 O4 143.7(2) 3_565 .
O6 Zr1 O4 82.2(5) 13 .
O6 Zr1 O4 82.2(5) . .
O3 Zr1 O4 106.6(6) . .
O5 Zr1 O1 75.9(3) . .
O5 Zr1 O1 140.5(3) 3_565 .
O6 Zr1 O1 141.7(3) 13 .
O6 Zr1 O1 75.8(3) . .
O3 Zr1 O1 73.1(3) . .
O4 Zr1 O1 75.3(3) . .
O5 Zr1 O1 140.5(3) . 13
O5 Zr1 O1 75.8(3) 3_565 13
O6 Zr1 O1 75.8(3) 13 13
O6 Zr1 O1 141.7(3) . 13
O3 Zr1 O1 73.1(3) . 13
O4 Zr1 O1 75.3(3) . 13
O1 Zr1 O1 125.8(3) . 13
O5 Zr1 Zr1 89.9(3) . 11
O5 Zr1 Zr1 89.9(3) 3_565 11
O6 Zr1 Zr1 35.4(2) 13 11
O6 Zr1 Zr1 35.4(2) . 11
O3 Zr1 Zr1 174.3(4) . 11
O4 Zr1 Zr1 79.1(5) . 11
O1 Zr1 Zr1 108.9(2) . 11
O1 Zr1 Zr1 108.9(2) 13 11
O5 Zr1 Zr2 35.3(3) . .
O5 Zr1 Zr2 89.5(3) 3_565 .
O6 Zr1 Zr2 89.6(3) 13 .
O6 Zr1 Zr2 34.3(3) . .
O3 Zr1 Zr2 116.5(3) . .
O4 Zr1 Zr2 113.4(3) . .
O1 Zr1 Zr2 72.05(17) . .
O1 Zr1 Zr2 162.10(17) 13 .
Zr1 Zr1 Zr2 60.044(18) 11 .
O5 Zr1 Zr2 89.5(3) . 9_565
O5 Zr1 Zr2 35.3(3) 3_565 9_565
O6 Zr1 Zr2 34.3(3) 13 9_565
O6 Zr1 Zr2 89.6(3) . 9_565
O3 Zr1 Zr2 116.5(3) . 9_565
O4 Zr1 Zr2 113.4(3) . 9_565
O1 Zr1 Zr2 162.10(17) . 9_565
O1 Zr1 Zr2 72.05(17) 13 9_565
Zr1 Zr1 Zr2 60.045(18) 11 9_565
Zr2 Zr1 Zr2 90.05(3) . 9_565
O5 Zr1 Zr1 34.8(2) . 3_565
O5 Zr1 Zr1 34.8(2) 3_565 3_565
O6 Zr1 Zr1 88.9(3) 13 3_565
O6 Zr1 Zr1 88.9(3) . 3_565
O3 Zr1 Zr1 84.3(4) . 3_565
O4 Zr1 Zr1 169.1(5) . 3_565
O1 Zr1 Zr1 108.7(2) . 3_565
O1 Zr1 Zr1 108.7(2) 13 3_565
Zr1 Zr1 Zr1 90.0 11 3_565
Zr2 Zr1 Zr1 59.986(18) . 3_565
Zr2 Zr1 Zr1 59.986(18) 9_565 3_565
O6 Zr2 O6 108.3(7) . 5_565
O6 Zr2 O5 69.9(2) . 11
O6 Zr2 O5 69.9(2) 5_565 11
O6 Zr2 O5 69.9(2) . .
O6 Zr2 O5 69.9(2) 5_565 .
O5 Zr2 O5 108.3(6) 11 .
O6 Zr2 O2 142.06(16) . 14_565
O6 Zr2 O2 79.3(3) 5_565 14_565
O5 Zr2 O2 142.86(15) 11 14_565
O5 Zr2 O2 78.8(3) . 14_565
O6 Zr2 O2 79.3(3) . 11
O6 Zr2 O2 142.06(16) 5_565 11
O5 Zr2 O2 78.8(3) 11 11
O5 Zr2 O2 142.86(15) . 11
O2 Zr2 O2 118.0(3) 14_565 11
O6 Zr2 O2 142.06(16) . 5_565
O6 Zr2 O2 79.3(3) 5_565 5_565
O5 Zr2 O2 78.8(3) 11 5_565
O5 Zr2 O2 142.86(15) . 5_565
O2 Zr2 O2 75.4(3) 14_565 5_565
O2 Zr2 O2 73.8(3) 11 5_565
O6 Zr2 O2 79.3(3) . .
O6 Zr2 O2 142.06(16) 5_565 .
O5 Zr2 O2 142.86(15) 11 .
O5 Zr2 O2 78.8(3) . .
O2 Zr2 O2 73.8(3) 14_565 .
O2 Zr2 O2 75.4(3) 11 .
O2 Zr2 O2 118.0(3) 5_565 .
O6 Zr2 Zr1 34.93(17) . .
O6 Zr2 Zr1 89.5(3) 5_565 .
O5 Zr2 Zr1 89.4(3) 11 .
O5 Zr2 Zr1 35.01(15) . .
O2 Zr2 Zr1 111.08(15) 14_565 .
O2 Zr2 Zr1 111.66(14) 11 .
O2 Zr2 Zr1 165.98(15) 5_565 .
O2 Zr2 Zr1 76.04(14) . .
O6 Zr2 Zr1 34.93(17) . 11
O6 Zr2 Zr1 89.5(3) 5_565 11
O5 Zr2 Zr1 35.01(15) 11 11
O5 Zr2 Zr1 89.4(3) . 11
O2 Zr2 Zr1 165.98(15) 14_565 11
O2 Zr2 Zr1 76.04(14) 11 11
O2 Zr2 Zr1 111.08(15) 5_565 11
O2 Zr2 Zr1 111.67(14) . 11
Zr1 Zr2 Zr1 59.91(4) . 11
O6 Zr2 Zr1 89.5(3) . 9_565
O6 Zr2 Zr1 34.93(17) 5_565 9_565
O5 Zr2 Zr1 35.01(15) 11 9_565
O5 Zr2 Zr1 89.4(3) . 9_565
O2 Zr2 Zr1 111.66(14) 14_565 9_565
O2 Zr2 Zr1 111.08(15) 11 9_565
O2 Zr2 Zr1 76.04(14) 5_565 9_565
O2 Zr2 Zr1 165.98(15) . 9_565
Zr1 Zr2 Zr1 89.95(3) . 9_565
Zr1 Zr2 Zr1 60.03(4) 11 9_565
O6 Zr2 Zr1 89.5(3) . 3_565
O6 Zr2 Zr1 34.93(17) 5_565 3_565
O5 Zr2 Zr1 89.4(3) 11 3_565
O5 Zr2 Zr1 35.01(15) . 3_565
O2 Zr2 Zr1 76.04(14) 14_565 3_565
O2 Zr2 Zr1 165.98(15) 11 3_565
O2 Zr2 Zr1 111.66(14) 5_565 3_565
O2 Zr2 Zr1 111.08(15) . 3_565
Zr1 Zr2 Zr1 60.03(4) . 3_565
Zr1 Zr2 Zr1 89.95(3) 11 3_565
Zr1 Zr2 Zr1 59.91(4) 9_565 3_565
C7 O1 Zr1 135.6(6) . .
C7 O2 Zr2 130.0(5) . .
C9 O3 Zr1 112.9(9) . .
C15 O4 Zr1 116.4(12) . .
Zr1 O5 Zr1 110.4(4) 3_565 .
Zr1 O5 Zr2 109.6(3) 3_565 .
Zr1 O5 Zr2 109.6(3) . .
Zr2 O6 Zr1 110.7(4) . .
Zr2 O6 Zr1 110.7(4) . 11
Zr1 O6 Zr1 109.3(5) . 11
C6 C1 C2 119.9(12) . .
C6 C1 C1 117.1(11) . 7
C2 C1 C1 122.9(12) . 7
C1 C2 C3 118.3(13) . .
C1 C2 C8 124.1(12) . .
C3 C2 C8 117.6(12) . .
C4 C3 C2 121.8(11) . .
C3 C4 C5 118.6(10) . .
C3 C4 C7 121.8(9) . .
C5 C4 C7 119.6(10) . .
C6 C5 C4 121.0(13) . .
C5 C6 C1 120.5(13) . .
C5 C6 C8A 115.3(14) . .
C1 C6 C8A 124.3(13) . .
O1 C7 O2 126.3(8) . .
O1 C7 C4 115.9(8) . .
O2 C7 C4 117.8(8) . .
F1 C8 F3 106.3(13) . .
F1 C8 C2 116.9(12) . .
F3 C8 C2 115.2(12) . .
F1 C8 F2 104.4(12) . .
F3 C8 F2 102.1(12) . .
C2 C8 F2 110.3(11) . .
C10 C9 O3 107.2(7) . 3_565
C10 C9 O3 107.2(7) . .
O3 C9 O3 145.7(13) 3_565 .
C11 C10 C11 21(3) . 13
C11 C10 C11 120.2(7) . 3_565
C11 C10 C11 115.8(12) 13 3_565
C11 C10 C11 115.8(12) . 14_565
C11 C10 C11 120.2(7) 13 14_565
C11 C10 C11 21(3) 3_565 14_565
C11 C10 C9 119.9(3) . .
C11 C10 C9 119.9(3) 13 .
C11 C10 C9 119.9(3) 3_565 .
C11 C10 C9 119.9(3) 14_565 .
C10 C11 C12 119.9(5) . .
C11 C12 C13 120.3(5) . .
C11 C12 C14 119.5(9) . .
C13 C12 C14 120.2(10) . .
C12 C13 C12 119.5(7) 3_565 .
C12 C13 C12 115.1(12) 3_565 13
C12 C13 C12 21(3) . 13
C12 C13 C12 21(3) 3_565 14_565
C12 C13 C12 115.1(12) . 14_565
C12 C13 C12 119.5(7) 13 14_565
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
C12 C13 C13 120.3(3) 14_565 5_566
C12 C14 C12 17.6(17) . 13
C12 C14 C14 107(2) . 6_556
C12 C14 C14 94(4) 13 6_556
O4 C15 O4 148.9(19) . 11
O4 C15 C16 105.5(9) . .
O4 C15 C16 105.5(9) 11 .
C17 C16 C17 120.3(7) 6 .
C17 C16 C15 119.8(3) 6 .
C17 C16 C15 119.8(3) . .
C16 C17 C18 119.8(5) . .
C19 C18 C17 120.1(5) . .
C18 C19 C18 119.8(7) . 6
C18 C19 C20 120.1(3) . .
C18 C19 C20 120.1(3) 6 .
C21 C20 C21 119.6(5) 6 .
C21 C20 C19 120.2(2) 6 .
C21 C20 C19 120.2(2) . .
C21 C21 C20 120.2(2) 5 .
C21 C21 C22 119.6(9) 5 .
C20 C21 C22 120.2(9) . .
C6 C8A F3A 114.6(14) . .
C6 C8A F1A 113.6(13) . .
F3A C8A F1A 105.2(13) . .
C6 C8A F2A 113.0(13) . .
F3A C8A F2A 105.1(13) . .
F1A C8A F2A 104.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.131(6) .
Zr1 O5 2.131(6) 3_565
Zr1 O6 2.141(6) 13
Zr1 O6 2.141(6) .
Zr1 O3 2.202(14) .
Zr1 O4 2.224(16) .
Zr1 O1 2.232(6) .
Zr1 O1 2.232(6) 13
Zr1 Zr1 3.493(2) 11
Zr1 Zr2 3.4975(10) .
Zr1 Zr2 3.4976(10) 9_565
Zr1 Zr1 3.499(2) 3_565
Zr2 O6 2.109(10) .
Zr2 O6 2.109(10) 5_565
Zr2 O5 2.148(9) 11
Zr2 O5 2.148(9) .
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 3.4975(10) 11
Zr2 Zr1 3.4975(10) 9_565
Zr2 Zr1 3.4975(10) 3_565
F1 C8 1.481(18) .
F2 C8 1.550(18) .
F3 C8 1.501(18) .
F1A C8A 1.510(19) .
F2A C8A 1.522(19) .
F3A C8A 1.503(19) .
O1 C7 1.274(11) .
O2 C7 1.276(11) .
O3 C9 1.601(18) .
O4 C15 1.377(19) .
O5 Zr1 2.131(6) 3_565
O6 Zr1 2.141(6) 11
C1 C6 1.375(18) .
C1 C2 1.400(18) .
C1 C1 1.52(2) 7
C2 C3 1.408(16) .
C2 C8 1.507(10) .
C3 C4 1.351(15) .
C4 C5 1.406(16) .
C4 C7 1.475(12) .
C5 C6 1.363(16) .
C6 C8A 1.500(10) .
C9 C10 1.499(10) .
C9 O3 1.601(18) 3_565
C10 C11 1.393(6) .
C10 C11 1.393(6) 13
C10 C11 1.393(6) 3_565
C10 C11 1.393(6) 14_565
C11 C12 1.394(8) .
C12 C13 1.396(6) .
C12 C14 1.499(10) .
C13 C12 1.396(6) 3_565
C13 C12 1.396(6) 13
C13 C12 1.396(6) 14_565
C13 C13 1.502(10) 5_566
C14 C12 1.67(4) 13
C14 C14 1.79(9) 6_556
C15 O4 1.377(19) 11
C15 C16 1.500(10) .
C16 C17 1.389(6) 6
C16 C17 1.389(6) .
C17 C18 1.400(8) .
C18 C19 1.393(6) .
C19 C18 1.393(6) 6
C19 C20 1.516(10) .
C20 C21 1.396(5) 6
C20 C21 1.396(5) .
C21 C21 1.391(9) 5
C21 C22 1.502(10) .
