#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:51:27 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125944.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_4125944
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 H45 F24 N O34 Zr6'
_chemical_formula_sum            'C98 H45 F24 N O34 Zr6'
_chemical_formula_weight         2783.67
_chemical_name_common            LIFM-75
_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                   23.0500(2)
_cell_length_b                   23.0500(2)
_cell_length_c                   18.8368(3)
_cell_measurement_reflns_used    7914
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.3840
_cell_measurement_theta_min      3.8170
_cell_volume                     10008.0(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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18845
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        65.382
_diffrn_reflns_theta_max         65.382
_diffrn_reflns_theta_min         3.835
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49207
_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    0.924
_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         0.997
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0742
_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)+(0.1315P)²+57.0351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-75.cif
_cod_data_source_block           LIFM-75
_cod_database_code               4125944
_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 0.5000 0.10761(4) 0.0000 0.0173(3) Uani 1 4 d S T P . .
Zr2 Zr 0.42429(3) 0.0000 0.09261(4) 0.0298(3) Uani 1 2 d S TU P . .
F1 F 0.3417(8) 0.3831(6) 0.1879(10) 0.249(5) Uani 0.683(7) 1 d D U P A 1
F2 F 0.2804(7) 0.3521(7) 0.1143(10) 0.249(5) Uani 0.683(7) 1 d D . P A 1
F3 F 0.3691(8) 0.3497(7) 0.0893(9) 0.249(5) Uani 0.683(7) 1 d D . P A 1
O1 O 0.4414(2) 0.15634(19) 0.0725(3) 0.0381(11) Uani 1 1 d . . . . .
O2 O 0.3929(3) 0.0851(2) 0.1326(4) 0.0666(18) Uani 1 1 d . U . . .
O3 O 0.4385(7) 0.0000 0.2053(5) 0.107(4) Uani 1 2 d S TU P . .
O4 O 0.3955(5) 0.0000 0.4590(10) 0.192(7) Uani 0.5 2 d DS TU P B 1
O5 O 0.3316(3) 0.0000 0.0651(7) 0.094(3) Uani 1 2 d S TU P . .
O6 O 0.5000 0.0530(3) 0.0932(5) 0.057(2) Uani 1 2 d S TU P . .
O7 O 0.4248(4) 0.0538(4) 0.0000 0.071(3) Uani 1 2 d S TU P . .
H20 H 0.0505(6) 0.0697(7) 0.0661(11) 0.086 Uiso 0.375 1 d D U P C 2
N1 N 0.0590(6) 0.0825(9) 0.0783(13) 0.243(13) Uani 0.125 1 d D U P D 1
H1A H 0.0971(6) 0.0831(15) 0.0789(18) 0.292 Uiso 0.125 1 d D U P E 1
H1B H 0.0390(15) 0.1082(11) 0.1027(17) 0.292 Uiso 0.125 1 d D U P F 1
C1 C 0.3021(5) 0.2618(4) 0.2307(6) 0.095(3) Uani 1 1 d D U . . .
C2 C 0.3369(5) 0.2795(4) 0.1752(7) 0.100(3) Uani 1 1 d D U . . .
H2 H 0.3377 0.3192 0.1615 0.120 Uiso 0.317(7) 1 calc R U P A 2
C3 C 0.3713(5) 0.2386(4) 0.1391(6) 0.082(3) Uani 1 1 d D U . . .
H3 H 0.3956 0.2509 0.1013 0.098 Uiso 1 1 calc R U . . .
C4 C 0.3704(4) 0.1820(3) 0.1576(6) 0.072(2) Uani 1 1 d D U . . .
C5 C 0.3361(5) 0.1643(5) 0.2133(7) 0.102(3) Uani 1 1 d D U . . .
H5 H 0.3345 0.1245 0.2263 0.123 Uiso 1 1 calc R U . . .
C6 C 0.3038(6) 0.2053(5) 0.2504(7) 0.108(3) Uani 1 1 d D U . . .
H6 H 0.2823 0.1933 0.2909 0.130 Uiso 0.683(7) 1 calc R U P A 1
C7 C 0.4043(3) 0.1373(3) 0.1171(4) 0.051(2) Uani 1 1 d D . . . .
C8 C 0.3324(6) 0.3388(5) 0.1436(7) 0.136(4) Uani 0.683(7) 1 d D U P A 1
C9 C 0.5000 0.0000 0.2344(16) 0.140(5) Uani 1 4 d S TU P . .
C10 C 0.5000 0.0000 0.3120(8) 0.162(5) Uani 1 4 d DS TU P . .
C11 C 0.44758(18) 0.0000 0.3491(8) 0.180(6) Uani 1 2 d DS TU P B .
H11 H 0.4119 0.0000 0.3240 0.217 Uiso 1 2 calc DR U P . .
C12 C 0.44768(18) 0.0000 0.4231(8) 0.186(6) Uani 1 2 d DS TU P . .
H12 H 0.4120 0.0000 0.4484 0.223 Uiso 0.5 2 calc DR U P B 2
C13 C 0.5000 0.0000 0.4602(8) 0.191(7) Uani 1 4 d DS TU P B .
C14 C 0.3106(6) 0.0000 0.0000 0.122(5) Uani 1 4 d DS TU P . .
C15 C 0.2461(4) 0.0000 0.0000 0.153(5) Uani 1 4 d DS TU P . .
C16 C 0.2161(4) 0.0000 0.0640(2) 0.184(6) Uani 1 2 d DS TU P . .
H16 H 0.2368 0.0000 0.1076 0.221 Uiso 1 2 calc R U P . .
C17 C 0.1556(5) 0.0000 0.0640(2) 0.206(6) Uani 1 2 d DS TU P . .
H17 H 0.1350 0.0000 0.1077 0.247 Uiso 1 2 calc R U P . .
C18 C 0.1254(4) 0.0000 0.0000 0.220(7) Uani 1 4 d DS TU P . .
C19 C 0.06043(18) 0.0000 0.0000 0.226(8) Uani 1 4 d DS TU P D .
C20 C 0.03023(16) 0.0413(4) 0.0392(6) 0.231(9) Uani 0.5 1 d D U P . .
C8A C 0.2691(9) 0.1818(7) 0.3120(10) 0.136(4) Uani 0.317(7) 1 d D . P A 2
F3A F 0.2755(16) 0.1246(7) 0.3224(18) 0.249(5) Uani 0.317(7) 1 d D . P A 2
F1A F 0.2822(17) 0.2047(13) 0.3749(9) 0.249(5) Uani 0.317(7) 1 d D . P A 2
F2A F 0.2120(8) 0.1880(14) 0.3049(19) 0.249(5) Uani 0.317(7) 1 d D . P A 2
H4 H 0.3617(6) 0.0000 0.4422(10) 0.298 Uiso 0.5 2 d DS U P G 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
O7 Zr1 O7 108.8(6) . 13_655
O7 Zr1 O6 70.17(19) . .
O7 Zr1 O6 70.17(19) 13_655 .
O7 Zr1 O6 70.17(19) . 11
O7 Zr1 O6 70.17(19) 13_655 11
O6 Zr1 O6 108.7(5) . 11
O7 Zr1 O1 141.95(13) . 13_655
O7 Zr1 O1 78.5(3) 13_655 13_655
O6 Zr1 O1 78.2(2) . 13_655
O6 Zr1 O1 142.44(13) 11 13_655
O7 Zr1 O1 78.5(3) . 11
O7 Zr1 O1 141.95(13) 13_655 11
O6 Zr1 O1 142.44(13) . 11
O6 Zr1 O1 78.2(2) 11 11
O1 Zr1 O1 119.4(2) 13_655 11
O7 Zr1 O1 141.95(13) . 6_655
O7 Zr1 O1 78.5(3) 13_655 6_655
O6 Zr1 O1 142.45(13) . 6_655
O6 Zr1 O1 78.2(2) 11 6_655
O1 Zr1 O1 75.7(3) 13_655 6_655
O1 Zr1 O1 74.8(3) 11 6_655
O7 Zr1 O1 78.5(3) . .
O7 Zr1 O1 141.95(13) 13_655 .
O6 Zr1 O1 78.2(2) . .
O6 Zr1 O1 142.44(13) 11 .
O1 Zr1 O1 74.8(3) 13_655 .
O1 Zr1 O1 75.7(3) 11 .
O1 Zr1 O1 119.4(2) 6_655 .
O7 Zr1 Zr2 35.09(15) . 11
O7 Zr1 Zr2 89.6(3) 13_655 11
O6 Zr1 Zr2 89.5(2) . 11
O6 Zr1 Zr2 35.08(12) 11 11
O1 Zr1 Zr2 165.16(13) 13_655 11
O1 Zr1 Zr2 75.46(12) 11 11
O1 Zr1 Zr2 110.77(13) 6_655 11
O1 Zr1 Zr2 111.15(12) . 11
O7 Zr1 Zr2 89.6(3) . 9_655
O7 Zr1 Zr2 35.09(15) 13_655 9_655
O6 Zr1 Zr2 89.5(2) . 9_655
O6 Zr1 Zr2 35.08(12) 11 9_655
O1 Zr1 Zr2 111.15(12) 13_655 9_655
O1 Zr1 Zr2 110.77(13) 11 9_655
O1 Zr1 Zr2 75.46(12) 6_655 9_655
O1 Zr1 Zr2 165.15(12) . 9_655
Zr2 Zr1 Zr2 59.84(3) 11 9_655
O7 Zr1 Zr2 89.6(3) . 3_655
O7 Zr1 Zr2 35.09(15) 13_655 3_655
O6 Zr1 Zr2 35.08(12) . 3_655
O6 Zr1 Zr2 89.5(2) 11 3_655
O1 Zr1 Zr2 75.46(12) 13_655 3_655
O1 Zr1 Zr2 165.16(12) 11 3_655
O1 Zr1 Zr2 111.15(12) 6_655 3_655
O1 Zr1 Zr2 110.77(13) . 3_655
Zr2 Zr1 Zr2 89.70(3) 11 3_655
Zr2 Zr1 Zr2 59.82(3) 9_655 3_655
O7 Zr1 Zr2 35.09(15) . .
O7 Zr1 Zr2 89.6(3) 13_655 .
O6 Zr1 Zr2 35.08(12) . .
O6 Zr1 Zr2 89.5(2) 11 .
O1 Zr1 Zr2 110.77(13) 13_655 .
O1 Zr1 Zr2 111.15(12) 11 .
O1 Zr1 Zr2 165.16(13) 6_655 .
O1 Zr1 Zr2 75.45(12) . .
Zr2 Zr1 Zr2 59.82(3) 11 .
Zr2 Zr1 Zr2 89.70(3) 9_655 .
Zr2 Zr1 Zr2 59.84(3) 3_655 .
O6 Zr2 O6 69.9(3) . 3_655
O6 Zr2 O7 109.4(4) . 5
O6 Zr2 O7 70.6(3) 3_655 5
O6 Zr2 O7 70.6(3) . .
O6 Zr2 O7 109.4(4) 3_655 .
O7 Zr2 O7 70.8(4) 5 .
O6 Zr2 O3 82.5(4) . .
O6 Zr2 O3 82.5(4) 3_655 .
O7 Zr2 O3 143.58(19) 5 .
O7 Zr2 O3 143.58(19) . .
O6 Zr2 O5 142.90(19) . .
O6 Zr2 O5 142.90(19) 3_655 .
O7 Zr2 O5 79.2(4) 5 .
O7 Zr2 O5 79.2(4) . .
O3 Zr2 O5 112.4(6) . .
O6 Zr2 O2 76.0(2) . .
O6 Zr2 O2 140.4(2) 3_655 .
O7 Zr2 O2 142.2(3) 5 .
O7 Zr2 O2 76.5(3) . .
O3 Zr2 O2 73.4(3) . .
O5 Zr2 O2 76.4(2) . .
O6 Zr2 O2 140.4(2) . 14
O6 Zr2 O2 76.0(2) 3_655 14
O7 Zr2 O2 76.5(3) 5 14
O7 Zr2 O2 142.2(3) . 14
O3 Zr2 O2 73.4(3) . 14
O5 Zr2 O2 76.4(2) . 14
O2 Zr2 O2 123.9(3) . 14
O6 Zr2 Zr2 90.3(2) . 11
O6 Zr2 Zr2 90.3(2) 3_655 11
O7 Zr2 Zr2 35.4(2) 5 11
O7 Zr2 Zr2 35.4(2) . 11
O3 Zr2 Zr2 171.2(4) . 11
O5 Zr2 Zr2 76.4(4) . 11
O2 Zr2 Zr2 109.84(18) . 11
O2 Zr2 Zr2 109.84(18) 14 11
O6 Zr2 Zr2 34.98(16) . 3_655
O6 Zr2 Zr2 34.98(16) 3_655 3_655
O7 Zr2 Zr2 89.7(3) 5 3_655
O7 Zr2 Zr2 89.7(3) . 3_655
O3 Zr2 Zr2 81.2(4) . 3_655
O5 Zr2 Zr2 166.4(4) . 3_655
O2 Zr2 Zr2 108.97(17) . 3_655
O2 Zr2 Zr2 108.97(17) 14 3_655
Zr2 Zr2 Zr2 90.0 11 3_655
O6 Zr2 Zr1 35.7(2) . .
O6 Zr2 Zr1 90.0(2) 3_655 .
O7 Zr2 Zr1 90.1(3) 5 .
O7 Zr2 Zr1 34.9(2) . .
O3 Zr2 Zr1 114.6(3) . .
O5 Zr2 Zr1 111.5(2) . .
O2 Zr2 Zr1 72.88(14) . .
O2 Zr2 Zr1 163.17(14) 14 .
Zr2 Zr2 Zr1 60.092(14) 11 .
Zr2 Zr2 Zr1 60.079(13) 3_655 .
O6 Zr2 Zr1 90.0(2) . 9_655
O6 Zr2 Zr1 35.7(2) 3_655 9_655
O7 Zr2 Zr1 34.9(2) 5 9_655
O7 Zr2 Zr1 90.1(3) . 9_655
O3 Zr2 Zr1 114.6(3) . 9_655
O5 Zr2 Zr1 111.5(2) . 9_655
O2 Zr2 Zr1 163.17(14) . 9_655
O2 Zr2 Zr1 72.88(14) 14 9_655
Zr2 Zr2 Zr1 60.093(14) 11 9_655
Zr2 Zr2 Zr1 60.080(13) 3_655 9_655
Zr1 Zr2 Zr1 90.30(3) . 9_655
C7 O1 Zr1 129.6(4) . .
C7 O2 Zr2 133.9(4) . .
C9 O3 Zr2 119.9(14) . .
C12 O4 O4 119.3(8) . 11_556
C14 O5 Zr2 125.2(9) . .
Zr2 O6 Zr2 110.0(3) 3_655 .
Zr2 O6 Zr1 109.2(3) 3_655 .
Zr2 O6 Zr1 109.2(3) . .
Zr1 O7 Zr2 110.0(3) . .
Zr1 O7 Zr2 110.0(3) . 11
Zr2 O7 Zr2 109.2(4) . 11
C6 C1 C2 118.3(8) . .
C6 C1 C1 118.6(9) . 7
C2 C1 C1 123.0(9) . 7
C1 C2 C3 119.7(9) . .
C1 C2 C8 122.1(8) . .
C3 C2 C8 117.4(9) . .
C4 C3 C2 121.0(9) . .
C3 C4 C5 119.4(8) . .
C3 C4 C7 121.6(8) . .
C5 C4 C7 118.9(8) . .
C4 C5 C6 119.4(10) . .
C1 C6 C5 122.0(9) . .
C1 C6 C8A 122.7(9) . .
C5 C6 C8A 115.2(10) . .
O2 C7 O1 128.1(6) . .
O2 C7 C4 115.3(7) . .
O1 C7 C4 116.5(7) . .
F1 C8 F3 103.3(11) . .
F1 C8 F2 103.0(11) . .
F3 C8 F2 101.8(11) . .
F1 C8 C2 115.9(11) . .
F3 C8 C2 115.4(10) . .
F2 C8 C2 115.5(11) . .
C10 C9 O3 111.2(11) . .
C10 C9 O3 111.2(11) . 3_655
O3 C9 O3 138(2) . 3_655
C11 C10 C11 119.9(7) 3_655 .
C11 C10 C9 120.1(3) 3_655 .
C11 C10 C9 120.1(3) . .
C12 C11 C10 120.0(5) . .
O4 C12 C13 120.6(9) . .
O4 C12 C11 119.2(8) . .
C13 C12 C11 120.2(5) . .
C12 C13 C12 119.9(7) . 3_655
C12 C13 C13 120.1(3) . 9_656
C12 C13 C13 120.1(3) 3_655 9_656
O5 C14 O5 136.8(13) 11 .
O5 C14 C15 111.6(7) 11 .
O5 C14 C15 111.6(7) . .
C16 C15 C16 120.5(7) 5 .
C16 C15 C14 119.8(3) 5 .
C16 C15 C14 119.8(3) . .
C15 C16 C17 119.8(5) . .
C18 C17 C16 120.0(5) . .
C17 C18 C17 120.0(6) . 5
C17 C18 C19 120.0(3) . .
C17 C18 C19 120.0(3) 5 .
C20 C19 C20 120.0(4) 5 .
C20 C19 C20 64.1(11) 5 14
C20 C19 C20 86.4(10) . 14
C20 C19 C20 86.4(10) 5 11
C20 C19 C20 64.1(11) . 11
C20 C19 C20 120.0(4) 14 11
C20 C19 C18 120.0(2) 5 .
C20 C19 C18 120.0(2) . .
C20 C19 C18 120.0(2) 14 .
C20 C19 C18 120.0(2) 11 .
N1 C20 C19 121.1(8) . .
N1 C20 C20 118.9(7) . 13
C19 C20 C20 120.0(2) . 13
N1 C20 C20 122.5(7) . 11
C19 C20 C20 57.9(6) . 11
C20 C20 C20 89.998(1) 13 11
N1 C20 C20 133.8(7) . 14
C19 C20 C20 46.8(5) . 14
C20 C20 C20 89.998(1) 13 14
C20 C20 C20 90.0 11 14
N1 C20 C20 136.2(7) . 6
C19 C20 C20 87.5(7) . 6
C20 C20 C20 46.7(5) 13 6
C20 C20 C20 43.3(5) 11 6
C20 C20 C20 90.0 14 6
F2A C8A F1A 105.6(13) . .
F2A C8A F3A 103.3(13) . .
F1A C8A F3A 103.6(13) . .
F2A C8A C6 114.0(12) . .
F1A C8A C6 114.9(13) . .
F3A C8A C6 114.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O7 2.131(7) .
Zr1 O7 2.131(7) 13_655
Zr1 O6 2.161(7) .
Zr1 O6 2.161(7) 11
Zr1 O1 2.226(4) 13_655
Zr1 O1 2.226(4) 11
Zr1 O1 2.226(4) 6_655
Zr1 O1 2.226(4) .
Zr1 Zr2 3.4987(8) 11
Zr1 Zr2 3.4987(8) 9_655
Zr1 Zr2 3.4987(8) 3_655
Zr1 Zr2 3.4987(8) .
Zr2 O6 2.130(4) .
Zr2 O6 2.130(4) 3_655
Zr2 O7 2.140(5) 5
Zr2 O7 2.140(5) .
Zr2 O3 2.147(10) .
Zr2 O5 2.198(9) .
Zr2 O2 2.223(5) .
Zr2 O2 2.223(5) 14
Zr2 Zr2 3.4889(16) 11
Zr2 Zr2 3.4903(15) 3_655
Zr2 Zr1 3.4987(8) 9_655
F1 C8 1.336(9) .
F2 C8 1.355(9) .
F3 C8 1.351(9) .
O1 C7 1.276(9) .
O2 C7 1.266(9) .
O3 C9 1.520(17) .
O4 C12 1.380(10) .
O4 O4 1.54(4) 11_556
O5 C14 1.318(14) .
O6 Zr2 2.130(4) 3_655
O7 Zr2 2.140(5) 11
N1 C20 1.372(10) .
C1 C6 1.357(13) .
C1 C2 1.379(13) .
C1 C1 1.500(16) 7
C2 C3 1.408(11) .
C2 C8 1.495(9) .
C3 C4 1.349(13) .
C4 C5 1.377(13) .
C4 C7 1.500(7) .
C5 C6 1.391(12) .
C6 C8A 1.509(9) .
C9 C10 1.46(3) .
C9 O3 1.520(17) 3_655
C10 C11 1.396(6) 3_655
C10 C11 1.396(6) .
C11 C12 1.394(7) .
C12 C13 1.393(6) .
C13 C12 1.393(6) 3_655
C13 C13 1.50(3) 9_656
C14 O5 1.318(14) 11
C14 C15 1.487(10) .
C15 C16 1.389(6) 5
C15 C16 1.389(6) .
C16 C17 1.396(7) .
C17 C18 1.392(6) .
C18 C17 1.392(6) 5
C18 C19 1.498(8) .
C19 C20 1.393(4) 5
C19 C20 1.393(4) .
C19 C20 1.393(4) 14
C19 C20 1.393(4) 11
C20 C20 1.393(7) 13
C20 C20 1.48(2) 11
C20 C20 1.906(18) 14
C20 C20 2.032(17) 6
C8A F2A 1.332(10) .
C8A F1A 1.332(10) .
C8A F3A 1.339(9) .
