#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:54:12 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125953.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_4125953
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         'C97 H44 F24 N2 O33 Zr6'
_chemical_formula_sum            'C97 H44 F24 N2 O33 Zr6'
_chemical_formula_weight         2768.66
_chemical_name_common            LIFM-84
_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                   23.1271(3)
_cell_length_b                   23.1271(3)
_cell_length_c                   18.7459(5)
_cell_measurement_reflns_used    8211
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.6870
_cell_measurement_theta_min      4.4420
_cell_volume                     10026.5(3)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18075
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.697
_diffrn_reflns_theta_max         65.697
_diffrn_reflns_theta_min         4.493
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78256
_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
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0692
_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)+(0.0859P)²+62.8512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3558
_reflns_number_total             4602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-84.cif
_cod_data_source_block           LIFM-84
_cod_original_cell_volume        10026.5(4)
_cod_database_code               4125953
_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 0.42459(3) 0.0000 0.09318(3) 0.0235(2) Uani 1 2 d S T P . .
Zr2 Zr 0.5000 0.10777(4) 0.0000 0.0213(3) Uani 1 4 d S T P . .
F1 F 0.3708(7) 0.3483(6) 0.0881(8) 0.272(6) Uani 0.764(7) 1 d D U P A 1
F2 F 0.3394(7) 0.3814(5) 0.1880(9) 0.260(6) Uani 0.764(7) 1 d D U P A 1
F3 F 0.2783(7) 0.3501(7) 0.1081(9) 0.279(7) Uani 0.764(7) 1 d D U P A 1
F1A F 0.282(2) 0.2165(15) 0.3813(13) 0.272(6) Uani 0.236(7) 1 d D . P A 2
F2A F 0.2153(12) 0.1735(16) 0.318(2) 0.272(6) Uani 0.236(7) 1 d D . P A 2
F3A F 0.2943(19) 0.1286(12) 0.3443(19) 0.272(6) Uani 0.236(7) 1 d D . P A 2
O1 O 0.3904(2) 0.0816(2) 0.1366(3) 0.0624(15) Uani 1 1 d . . . . .
O2 O 0.4415(2) 0.1568(2) 0.0721(3) 0.0624(15) Uani 1 1 d . . . . .
O3 O 0.4498(4) 0.0000 0.2064(3) 0.065(2) Uani 1 2 d S TU P . .
O4 O 0.3324(3) 0.0000 0.0611(4) 0.0529(18) Uani 1 2 d S TU P . .
O5 O 0.0481(17) 0.1463(3) 0.0454(14) 0.170(5) Uani 0.125 1 d D U P B 1
H5A H 0.0264 0.1421 0.0098 0.204 Uiso 0.125 1 calc R U P B 1
O6 O 0.4247(4) 0.0542(4) 0.0000 0.068(3) Uani 1 2 d S T P . .
O7 O 0.5000 0.0538(3) 0.0911(4) 0.0508(19) Uani 1 2 d S T P . .
N1 N 0.5521(3) 0.0000 0.4245(4) 0.125(6) Uani 0.5 2 d DS TU P C 1
C1 C 0.2988(8) 0.2597(5) 0.2293(9) 0.197(5) Uani 1 1 d D U . . .
C2 C 0.3335(7) 0.2757(6) 0.1727(9) 0.201(5) Uani 1 1 d D U . . .
H2 H 0.3339 0.3152 0.1587 0.241 Uiso 0.236(7) 1 calc R U P A 2
C3 C 0.3680(5) 0.2366(4) 0.1349(7) 0.107(4) Uani 1 1 d D . . . .
H3 H 0.3903 0.2485 0.0950 0.128 Uiso 1 1 calc R U . . .
C4 C 0.3685(5) 0.1801(4) 0.1580(7) 0.096(4) Uani 1 1 d D . . . .
C5 C 0.3355(7) 0.1618(6) 0.2157(7) 0.161(8) Uani 1 1 d D . . . .
H5 H 0.3355 0.1226 0.2307 0.193 Uiso 1 1 calc R U . . .
C6 C 0.3016(8) 0.2047(7) 0.2517(10) 0.196(6) Uani 1 1 d D U . . .
H6 H 0.2803 0.1937 0.2929 0.235 Uiso 0.764(7) 1 calc R U P A 1
C7 C 0.4027(4) 0.1356(4) 0.1189(5) 0.067(2) Uani 1 1 d D . . . .
C8 C 0.3307(7) 0.3354(6) 0.1416(8) 0.223(5) Uani 0.764(7) 1 d D U P A 1
C9 C 0.5000 0.0000 0.2343(5) 0.076(3) Uani 1 4 d DS TU P . .
C10 C 0.5000 0.0000 0.3134(4) 0.095(4) Uani 1 4 d DS TU P . .
C11 C 0.44780(17) 0.0000 0.3503(3) 0.110(4) Uani 1 2 d DS TU P . .
H11 H 0.4122 0.0000 0.3249 0.133 Uiso 1 2 calc R U P D 2
C12 C 0.4479(3) 0.0000 0.4245(4) 0.116(5) Uani 0.5 2 d DS TU P C 2
H12 H 0.4124 0.0000 0.4501 0.140 Uiso 0.5 2 calc R U P C 2
C13 C 0.5000 0.0000 0.4606(2) 0.120(5) Uani 1 4 d DS TU P . .
C14 C 0.3094(5) 0.0000 0.0000 0.077(3) Uani 1 4 d DS TU P . .
C15 C 0.2452(4) 0.0000 0.0000 0.106(4) Uani 1 4 d DS TU P . .
C16 C 0.2156(4) 0.0000 0.0643(2) 0.133(4) Uani 1 2 d DS TU P . .
H16 H 0.2363 0.0000 0.1081 0.160 Uiso 1 2 calc R U P . .
C17 C 0.1553(4) 0.0000 0.0644(2) 0.153(5) Uani 1 2 d DS TU P . .
H17 H 0.1348 0.0000 0.1083 0.184 Uiso 1 2 calc DR U P . .
C18 C 0.1251(4) 0.0000 0.0000 0.170(5) Uani 1 4 d DS TU P . .
C19 C 0.06027(19) 0.0000 0.0000 0.170(5) Uani 1 4 d DS T P . .
C20 C 0.03023(17) 0.0431(2) 0.0361(3) 0.170(5) Uani 0.5 1 d D . P . .
H20 H 0.0508 0.0725 0.0608 0.204 Uiso 0.375 1 calc DR U P E 2
C21 C 0.0598(7) 0.0913(4) 0.0763(9) 0.170(5) Uani 0.125 1 d D U P B 1
H21A H 0.0465 0.0912 0.1265 0.204 Uiso 0.125 1 calc R U P B 1
H21B H 0.1021 0.0845 0.0763 0.204 Uiso 0.125 1 calc DR U P B 1
C8A C 0.2750(12) 0.1833(9) 0.3197(12) 0.223(5) Uani 0.236(7) 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'
F F 0.0727 0.0534 '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'
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 71.0(3) 3_655 .
O7 Zr1 O6 69.2(2) 3_655 5
O7 Zr1 O6 108.8(3) . 5
O7 Zr1 O6 108.8(3) 3_655 .
O7 Zr1 O6 69.2(2) . .
O6 Zr1 O6 71.4(4) 5 .
O7 Zr1 O3 78.6(3) 3_655 .
O7 Zr1 O3 78.6(3) . .
O6 Zr1 O3 141.52(17) 5 .
O6 Zr1 O3 141.52(17) . .
O7 Zr1 O1 142.8(2) 3_655 .
O7 Zr1 O1 78.6(2) . .
O6 Zr1 O1 143.2(2) 5 .
O6 Zr1 O1 78.5(3) . .
O3 Zr1 O1 74.88(19) . .
O7 Zr1 O1 78.6(2) 3_655 14
O7 Zr1 O1 142.8(2) . 14
O6 Zr1 O1 78.5(3) 5 14
O6 Zr1 O1 143.2(2) . 14
O3 Zr1 O1 74.88(19) . 14
O1 Zr1 O1 118.0(3) . 14
O7 Zr1 O4 141.13(16) 3_655 .
O7 Zr1 O4 141.13(16) . .
O6 Zr1 O4 77.4(3) 5 .
O6 Zr1 O4 77.3(3) . .
O3 Zr1 O4 121.1(3) . .
O1 Zr1 O4 75.79(18) . .
O1 Zr1 O4 75.79(18) 14 .
O7 Zr1 Zr1 35.51(15) 3_655 3_655
O7 Zr1 Zr1 35.51(15) . 3_655
O6 Zr1 Zr1 89.9(2) 5 3_655
O6 Zr1 Zr1 89.9(2) . 3_655
O3 Zr1 Zr1 74.6(2) . 3_655
O1 Zr1 Zr1 111.05(15) . 3_655
O1 Zr1 Zr1 111.05(15) 14 3_655
O4 Zr1 Zr1 164.26(19) . 3_655
O7 Zr1 Zr1 88.9(2) 3_655 11
O7 Zr1 Zr1 89.0(2) . 11
O6 Zr1 Zr1 35.68(18) 5 11
O6 Zr1 Zr1 35.68(18) . 11
O3 Zr1 Zr1 164.6(2) . 11
O1 Zr1 Zr1 111.68(16) . 11
O1 Zr1 Zr1 111.67(16) 14 11
O4 Zr1 Zr1 74.27(19) . 11
Zr1 Zr1 Zr1 90.0 3_655 11
O7 Zr1 Zr2 89.92(19) 3_655 .
O7 Zr1 Zr2 34.28(18) . .
O6 Zr1 Zr2 90.5(2) 5 .
O6 Zr1 Zr2 34.96(18) . .
O3 Zr1 Zr2 110.37(15) . .
O1 Zr1 Zr2 75.73(16) . .
O1 Zr1 Zr2 166.28(16) 14 .
O4 Zr1 Zr2 110.09(12) . .
Zr1 Zr1 Zr2 60.186(12) 3_655 .
Zr1 Zr1 Zr2 60.135(12) 11 .
O7 Zr1 Zr2 34.28(18) 3_655 9_655
O7 Zr1 Zr2 89.93(19) . 9_655
O6 Zr1 Zr2 34.96(18) 5 9_655
O6 Zr1 Zr2 90.5(2) . 9_655
O3 Zr1 Zr2 110.37(15) . 9_655
O1 Zr1 Zr2 166.28(16) . 9_655
O1 Zr1 Zr2 75.73(16) 14 9_655
O4 Zr1 Zr2 110.09(12) . 9_655
Zr1 Zr1 Zr2 60.186(12) 3_655 9_655
Zr1 Zr1 Zr2 60.135(12) 11 9_655
Zr2 Zr1 Zr2 90.56(3) . 9_655
O7 Zr2 O7 107.7(4) . 11
O7 Zr2 O6 70.00(17) . 13_655
O7 Zr2 O6 70.00(17) 11 13_655
O7 Zr2 O6 70.00(17) . .
O7 Zr2 O6 70.00(17) 11 .
O6 Zr2 O6 109.2(5) 13_655 .
O7 Zr2 O2 79.1(2) . 13_655
O7 Zr2 O2 142.35(15) 11 13_655
O6 Zr2 O2 78.4(3) 13_655 13_655
O6 Zr2 O2 142.32(15) . 13_655
O7 Zr2 O2 142.35(15) . 11
O7 Zr2 O2 79.1(2) 11 11
O6 Zr2 O2 142.32(15) 13_655 11
O6 Zr2 O2 78.4(3) . 11
O2 Zr2 O2 118.7(3) 13_655 11
O7 Zr2 O2 142.35(15) . 6_655
O7 Zr2 O2 79.1(2) 11 6_655
O6 Zr2 O2 78.4(3) 13_655 6_655
O6 Zr2 O2 142.32(15) . 6_655
O2 Zr2 O2 74.9(3) 13_655 6_655
O2 Zr2 O2 75.0(3) 11 6_655
O7 Zr2 O2 79.1(2) . .
O7 Zr2 O2 142.34(15) 11 .
O6 Zr2 O2 142.32(15) 13_655 .
O6 Zr2 O2 78.4(3) . .
O2 Zr2 O2 75.0(3) 13_655 .
O2 Zr2 O2 74.9(3) 11 .
O2 Zr2 O2 118.7(3) 6_655 .
O7 Zr2 Zr1 89.00(19) . 11
O7 Zr2 Zr1 34.78(11) 11 11
O6 Zr2 Zr1 89.6(2) 13_655 11
O6 Zr2 Zr1 35.22(14) . 11
O2 Zr2 Zr1 165.37(17) 13_655 11
O2 Zr2 Zr1 75.93(17) 11 11
O2 Zr2 Zr1 111.23(15) 6_655 11
O2 Zr2 Zr1 111.25(16) . 11
O7 Zr2 Zr1 89.00(19) . 9_655
O7 Zr2 Zr1 34.78(11) 11 9_655
O6 Zr2 Zr1 35.22(14) 13_655 9_655
O6 Zr2 Zr1 89.6(2) . 9_655
O2 Zr2 Zr1 111.25(16) 13_655 9_655
O2 Zr2 Zr1 111.23(15) 11 9_655
O2 Zr2 Zr1 75.93(17) 6_655 9_655
O2 Zr2 Zr1 165.37(17) . 9_655
Zr1 Zr2 Zr1 59.63(2) 11 9_655
O7 Zr2 Zr1 34.78(11) . 3_655
O7 Zr2 Zr1 89.00(19) 11 3_655
O6 Zr2 Zr1 35.22(14) 13_655 3_655
O6 Zr2 Zr1 89.6(2) . 3_655
O2 Zr2 Zr1 75.93(17) 13_655 3_655
O2 Zr2 Zr1 165.37(17) 11 3_655
O2 Zr2 Zr1 111.25(16) 6_655 3_655
O2 Zr2 Zr1 111.23(15) . 3_655
Zr1 Zr2 Zr1 89.44(3) 11 3_655
Zr1 Zr2 Zr1 59.73(2) 9_655 3_655
O7 Zr2 Zr1 34.78(11) . .
O7 Zr2 Zr1 89.00(19) 11 .
O6 Zr2 Zr1 89.6(2) 13_655 .
O6 Zr2 Zr1 35.22(14) . .
O2 Zr2 Zr1 111.23(15) 13_655 .
O2 Zr2 Zr1 111.25(16) 11 .
O2 Zr2 Zr1 165.37(17) 6_655 .
O2 Zr2 Zr1 75.93(17) . .
Zr1 Zr2 Zr1 59.73(2) 11 .
Zr1 Zr2 Zr1 89.44(3) 9_655 .
Zr1 Zr2 Zr1 59.63(2) 3_655 .
C7 O1 Zr1 129.7(5) . .
C7 O2 Zr2 128.0(5) . .
C9 O3 Zr1 129.7(6) . .
C14 O4 Zr1 130.6(6) . .
C21 O5 O5 114.0(11) . 11
C21 O5 H5A 109.5 . .
O5 O5 H5A 37.4 11 .
Zr2 O6 Zr1 109.8(3) . 11
Zr2 O6 Zr1 109.8(3) . .
Zr1 O6 Zr1 108.6(4) 11 .
Zr2 O7 Zr1 110.9(2) . 3_655
Zr2 O7 Zr1 110.9(2) . .
Zr1 O7 Zr1 109.0(3) 3_655 .
C13 N1 C11 119.5(5) . 3_655
C6 C1 C2 117.8(9) . .
C6 C1 C1 116.1(12) . 7
C2 C1 C1 126.0(12) . 7
C1 C2 C3 123.2(11) . .
C1 C2 C8 121.4(9) . .
C3 C2 C8 115.0(11) . .
C1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C4 C3 C2 117.3(11) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C3 C4 C5 122.0(9) . .
C3 C4 C7 120.3(10) . .
C5 C4 C7 117.7(10) . .
C4 C5 C6 117.2(12) . .
C4 C5 H5 121.4 . .
C6 C5 H5 121.4 . .
C1 C6 C5 122.4(11) . .
C1 C6 C8A 124.0(10) . .
C5 C6 C8A 113.4(12) . .
C1 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
O1 C7 O2 130.6(6) . .
O1 C7 C4 114.4(8) . .
O2 C7 C4 114.9(8) . .
F2 C8 F1 100.9(12) . .
F2 C8 F3 102.6(11) . .
F1 C8 F3 101.5(12) . .
F2 C8 C2 117.1(12) . .
F1 C8 C2 116.6(11) . .
F3 C8 C2 115.7(12) . .
O3 C9 O3 131.4(10) 3_655 .
O3 C9 C10 114.3(5) 3_655 .
O3 C9 C10 114.3(5) . .
C11 C10 C11 120.3(5) 3_655 .
C11 C10 C9 119.8(3) 3_655 .
C11 C10 C9 119.8(3) . .
C12 C11 C10 119.8(5) . .
N1 C11 C10 119.8(5) 3_655 .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 119.4(5) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N1 C13 N1 121.3(6) 3_655 .
C12 C13 C12 121.3(6) 3_655 .
N1 C13 C13 119.4(3) 3_655 5_556
N1 C13 C13 119.4(3) . 5_556
C12 C13 C13 119.4(3) 3_655 5_556
C12 C13 C13 119.4(3) . 5_556
O4 C14 O4 130.3(11) . 11
O4 C14 C15 114.8(5) . .
O4 C14 C15 114.8(5) 11 .
C16 C15 C16 120.8(6) 5 .
C16 C15 C14 119.6(3) 5 .
C16 C15 C14 119.6(3) . .
C15 C16 C17 119.7(5) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C17 120.0(6) . 5
C17 C18 C19 120.0(3) . .
C17 C18 C19 120.0(3) 5 .
C20 C19 C20 58.3(5) 14 5
C20 C19 C20 91.5(5) 14 .
C20 C19 C20 120.0(5) 5 .
C20 C19 C20 120.0(5) 14 11
C20 C19 C20 91.5(5) 5 11
C20 C19 C20 58.3(5) . 11
C20 C19 C20 120.0(5) 14 11
C20 C19 C20 91.5(5) 5 11
C20 C19 C20 58.3(5) . 11
C20 C19 C20 0.0(5) 11 11
C20 C19 C18 120.0(2) 14 .
C20 C19 C18 120.0(2) 5 .
C20 C19 C18 120.0(2) . .
C20 C19 C18 120.0(2) 11 .
C20 C19 C18 120.0(2) 11 .
C19 C20 C20 120.0(2) . 13
C19 C20 C21 123.1(8) . .
C20 C20 C21 117.0(7) 13 .
C19 C20 C20 91.1(4) . 6
C20 C20 C20 44.1(3) 13 6
C21 C20 C20 132.3(4) . 6
C19 C20 C20 44.3(3) . 14
C20 C20 C20 90.0 13 14
C21 C20 C20 137.6(3) . 14
C20 C20 C20 90.0 6 14
C19 C20 H20 120.0 . .
C20 C20 H20 120.0 13 .
C20 C20 H20 134.3 6 .
C20 C20 H20 135.7 14 .
O5 C21 C20 111.8(10) . .
O5 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
O5 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
F1A C8A F2A 102.5(14) . .
F1A C8A F3A 100.7(14) . .
F2A C8A F3A 99.9(13) . .
F1A C8A C6 118.5(14) . .
F2A C8A C6 116.1(14) . .
F3A C8A C6 116.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O7 2.142(4) 3_655
Zr1 O7 2.143(4) .
Zr1 O6 2.150(5) 5
Zr1 O6 2.151(5) .
Zr1 O3 2.201(7) .
Zr1 O1 2.203(5) .
Zr1 O1 2.203(5) 14
Zr1 O4 2.216(6) .
Zr1 Zr1 3.4880(13) 3_655
Zr1 Zr1 3.4935(13) 11
Zr1 Zr2 3.5078(8) .
Zr1 Zr2 3.5079(8) 9_655
Zr2 O7 2.115(7) .
Zr2 O7 2.115(7) 11
Zr2 O6 2.136(7) 13_655
Zr2 O6 2.136(7) .
Zr2 O2 2.224(5) 13_655
Zr2 O2 2.224(5) 11
Zr2 O2 2.224(5) 6_655
Zr2 O2 2.224(5) .
Zr2 Zr1 3.5078(8) 11
Zr2 Zr1 3.5078(8) 9_655
Zr2 Zr1 3.5078(8) 3_655
F1 C8 1.397(14) .
F2 C8 1.390(14) .
F3 C8 1.408(15) .
F1A C8A 1.395(16) .
F2A C8A 1.400(16) .
F3A C8A 1.419(16) .
O1 C7 1.322(11) .
O2 C7 1.346(11) .
O3 C9 1.272(9) .
O4 C14 1.263(9) .
O5 C21 1.423(10) .
O5 O5 1.70(5) 11
O5 H5A 0.8400 .
O6 Zr1 2.150(5) 11
O7 Zr1 2.143(4) 3_655
N1 C13 1.383(7) .
N1 C11 1.390(7) 3_655
C1 C6 1.342(15) .
C1 C2 1.380(15) .
C1 C1 1.494(9) 7
C2 C3 1.401(14) .
C2 C8 1.499(9) .
C2 H2 0.9500 .
C3 C4 1.376(14) .
C3 H3 0.9500 .
C4 C5 1.389(15) .
C4 C7 1.491(8) .
C5 C6 1.433(15) .
C5 H5 0.9500 .
C6 C8A 1.499(9) .
C6 H6 0.9500 .
C9 O3 1.272(9) 3_655
C9 C10 1.482(9) .
C10 C11 1.392(5) 3_655
C10 C11 1.392(5) .
C11 C12 1.390(7) .
C11 N1 1.390(7) 3_655
C11 H11 0.9500 .
C12 C13 1.384(7) .
C12 H12 0.9500 .
C13 N1 1.383(7) 3_655
C13 C12 1.384(7) 3_655
C13 C13 1.475(9) 5_556
C14 O4 1.263(9) 11
C14 C15 1.485(9) .
C15 C16 1.386(6) 5
C15 C16 1.386(6) .
C16 C17 1.396(7) .
C16 H16 0.9500 .
C17 C18 1.394(6) .
C17 H17 0.9500 .
C18 C17 1.394(6) 5
C18 C19 1.500(8) .
C19 C20 1.390(4) 14
C19 C20 1.390(4) 5
C19 C20 1.390(4) .
C19 C20 1.390(4) 11
C19 C20 1.390(4) 11
C20 C20 1.398(8) 13
C20 C21 1.510(10) .
C20 C20 1.947(10) 6
C20 C20 1.991(10) 14
C20 H20 0.9500 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 4(4) . .
C1 C1 C2 C3 -178.3(18) 7 .
C6 C1 C2 C8 177(2) . .
C1 C1 C2 C8 -6(3) 7 .
C1 C2 C3 C4 -2(3) . .
C8 C2 C3 C4 -175.1(14) . .
C2 C3 C4 C5 1(2) . .
C2 C3 C4 C7 178.0(13) . .
C3 C4 C5 C6 -1(3) . .
C7 C4 C5 C6 -178.4(15) . .
C2 C1 C6 C5 -5(4) . .
C1 C1 C6 C5 177.6(18) 7 .
C2 C1 C6 C8A 169(2) . .
C1 C1 C6 C8A -9(3) 7 .
C4 C5 C6 C1 3(3) . .
C4 C5 C6 C8A -170.9(18) . .
Zr1 O1 C7 O2 -3.7(15) . .
Zr1 O1 C7 C4 177.1(7) . .
Zr2 O2 C7 O1 2.8(14) . .
Zr2 O2 C7 C4 -178.0(7) . .
C3 C4 C7 O1 -166.5(12) . .
C5 C4 C7 O1 10.7(17) . .
C3 C4 C7 O2 14.1(17) . .
C5 C4 C7 O2 -168.6(13) . .
C1 C2 C8 F2 56(2) . .
C3 C2 C8 F2 -131.7(16) . .
C1 C2 C8 F1 175(2) . .
C3 C2 C8 F1 -12(2) . .
C1 C2 C8 F3 -66(2) . .
C3 C2 C8 F3 107.1(17) . .
Zr1 O3 C9 O3 0.000(1) . 3_655
Zr1 O3 C9 C10 180.000(1) . .
O3 C9 C10 C11 0.000(1) 3_655 3_655
O3 C9 C10 C11 180.000(0) . 3_655
O3 C9 C10 C11 180.000(0) 3_655 .
O3 C9 C10 C11 0.000(0) . .
C11 C10 C11 C12 0.000(1) 3_655 .
C9 C10 C11 C12 180.000(1) . .
C11 C10 C11 N1 0.000(1) 3_655 3_655
C9 C10 C11 N1 180.000(1) . 3_655
C10 C11 C12 C13 0.000(1) . .
C11 N1 C13 N1 0.000(1) 3_655 3_655
C11 N1 C13 C13 180.000(1) 3_655 5_556
C11 C12 C13 C12 0.000(1) . 3_655
C11 C12 C13 C13 180.000(1) . 5_556
Zr1 O4 C14 O4 0.000(0) . 11
Zr1 O4 C14 C15 180.000(0) . .
O4 C14 C15 C16 180.000(0) . 5
O4 C14 C15 C16 0.000(0) 11 5
O4 C14 C15 C16 0.000(0) . .
O4 C14 C15 C16 180.000(0) 11 .
C16 C15 C16 C17 0.000(0) 5 .
C14 C15 C16 C17 180.000(0) . .
C15 C16 C17 C18 0.000(0) . .
C16 C17 C18 C17 0.000(0) . 5
C16 C17 C18 C19 180.000(0) . .
C17 C18 C19 C20 -55.8(3) . 14
C17 C18 C19 C20 124.2(3) 5 14
C17 C18 C19 C20 -124.2(3) . 5
C17 C18 C19 C20 55.8(3) 5 5
C17 C18 C19 C20 55.8(3) . .
C17 C18 C19 C20 -124.2(3) 5 .
C17 C18 C19 C20 124.2(3) . 11
C17 C18 C19 C20 -55.8(3) 5 11
C17 C18 C19 C20 124.2(3) . 11
C17 C18 C19 C20 -55.8(3) 5 11
C20 C19 C20 C20 -53.7(4) 14 13
C20 C19 C20 C20 0.000(1) 5 13
C20 C19 C20 C20 71.2(2) 11 13
C20 C19 C20 C20 71.2(2) 11 13
C18 C19 C20 C20 180.000(1) . 13
C20 C19 C20 C21 126.5(4) 14 .
C20 C19 C20 C21 -179.8(3) 5 .
C20 C19 C20 C21 -108.5(3) 11 .
C20 C19 C20 C21 -108.5(3) 11 .
C18 C19 C20 C21 0.2(3) . .
C20 C19 C20 C20 -88.8(4) 14 6
C20 C19 C20 C20 -35.13(14) 5 6
C20 C19 C20 C20 36.1(3) 11 6
C20 C19 C20 C20 36.1(3) 11 6
C18 C19 C20 C20 144.87(14) . 6
C20 C19 C20 C20 53.7(4) 5 14
C20 C19 C20 C20 124.9(3) 11 14
C20 C19 C20 C20 124.9(3) 11 14
C18 C19 C20 C20 -126.3(4) . 14
O5 O5 C21 C20 -40.1(18) 11 .
C19 C20 C21 O5 115(2) . .
C20 C20 C21 O5 -64(2) 13 .
C20 C20 C21 O5 -13(2) 6 .
C20 C20 C21 O5 171.8(18) 14 .
C1 C6 C8A F1A -44(3) . .
C5 C6 C8A F1A 130(2) . .
C1 C6 C8A F2A 79(3) . .
C5 C6 C8A F2A -107(2) . .
C1 C6 C8A F3A -164(3) . .
C5 C6 C8A F3A 10(3) . .
