#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:52:57 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125949.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_4125949
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 H43 F30 N O32 Zr6'
_chemical_formula_sum            'C100 H43 F30 N O32 Zr6'
_chemical_formula_weight         2887.67
_chemical_name_common            LIFM-72
_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                   23.12600(10)
_cell_length_b                   23.12600(10)
_cell_length_c                   18.8542(2)
_cell_measurement_reflns_used    10376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.9950
_cell_measurement_theta_min      4.2710
_cell_volume                     10083.45(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19703
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        64.958
_diffrn_reflns_theta_max         64.958
_diffrn_reflns_theta_min         3.823
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75983
_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    0.951
_exptl_crystal_description       Block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1192P)²+40.6056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3977
_reflns_number_total             4618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-72.cif
_cod_data_source_block           LIFM-72
_cod_original_cell_volume        10083.45(14)
_cod_database_code               4125949
_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 0.42432(2) 0.0000 0.09241(3) 0.0231(2) Uani 1 2 d S T P . .
Zr2 Zr 0.5000 0.10750(3) 0.0000 0.0140(2) Uani 1 4 d S T P . .
F1 F 0.3381(5) 0.3807(4) 0.1870(6) 0.221(4) Uani 0.783(5) 1 d D . P A 1
F2 F 0.2800(5) 0.3505(4) 0.1096(6) 0.221(4) Uani 0.783(5) 1 d D . P A 1
F3 F 0.3698(6) 0.3494(4) 0.0885(6) 0.221(4) Uani 0.783(5) 1 d D . P A 1
F4 F 0.3808(7) -0.0487(5) 0.5000 0.79(5) Uani 1 2 d DS TU P B 1
F5 F 0.3451(5) 0.0000 0.4074(12) 0.78(10) Uani 0.5 2 d DS T P B 1
O1 O 0.39148(18) 0.08426(16) 0.1328(2) 0.0518(11) Uani 1 1 d . . . . .
O2 O 0.44124(15) 0.15592(15) 0.0727(2) 0.0361(8) Uani 1 1 d . . . . .
O3 O 0.3326(2) 0.0000 0.0614(4) 0.0600(18) Uani 1 2 d S TU P C .
O4 O 0.4416(5) 0.0000 0.2061(3) 0.089(3) Uani 1 2 d S TU P . .
O5 O 0.4259(3) 0.0532(3) 0.0000 0.065(2) Uani 1 2 d S T P . .
O6 O 0.5000 0.0525(3) 0.0922(4) 0.0589(19) Uani 1 2 d S T P . .
N1 N 0.0599(8) 0.1051(6) 0.0000 0.268(12) Uani 0.25 2 d DS TU P C 1
H1A H 0.0406 0.1379 0.0000 0.322 Uiso 0.25 2 calc R U P C 1
H1B H 0.0979 0.1054 0.0000 0.322 Uiso 0.25 2 calc R U P C 1
C1 C 0.3029(3) 0.2615(3) 0.2308(4) 0.075(2) Uani 1 1 d D . . . .
C2 C 0.3352(3) 0.2775(3) 0.1727(5) 0.078(2) Uani 1 1 d D . . . .
H2 H 0.3340 0.3165 0.1569 0.094 Uiso 0.217(5) 1 calc R U P A 2
C3 C 0.3694(3) 0.2380(3) 0.1366(4) 0.069(2) Uani 1 1 d D . . . .
H3 H 0.3927 0.2501 0.0978 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3692(3) 0.1819(3) 0.1574(4) 0.0540(16) Uani 1 1 d . . . . .
C5 C 0.3366(4) 0.1657(3) 0.2143(5) 0.108(4) Uani 1 1 d D . . . .
H5 H 0.3355 0.1260 0.2276 0.129 Uiso 1 1 calc R U . . .
C6 C 0.3053(4) 0.2055(3) 0.2531(6) 0.118(4) Uani 1 1 d D . . . .
H6 H 0.2857 0.1939 0.2950 0.141 Uiso 0.783(5) 1 calc R U P A 1
C7 C 0.4042(2) 0.1371(2) 0.1174(3) 0.0429(13) Uani 1 1 d . . . . .
C8 C 0.3326(5) 0.3369(4) 0.1410(6) 0.136(5) Uani 0.783(5) 1 d D U P A 1
C9 C 0.03004(17) 0.05224(14) 0.0000 0.259(8) Uani 1 2 d DS TU P . .
H9 H 0.0506 0.0878 0.0000 0.310 Uiso 0.75 2 calc R U P C 2
C10 C 0.06025(19) 0.0000 0.0000 0.244(7) Uani 1 4 d DS TU P C .
C11 C 0.1237(4) 0.0000 0.0000 0.225(6) Uani 1 4 d DS TU P . .
C12 C 0.1538(4) 0.0000 0.0639(2) 0.200(5) Uani 1 2 d DS TU P C .
H12 H 0.1333 0.0000 0.1075 0.241 Uiso 1 2 calc R U P . .
C13 C 0.2138(4) 0.0000 0.0640(2) 0.170(5) Uani 1 2 d DS TU P . .
H13 H 0.2344 0.0000 0.1077 0.204 Uiso 1 2 calc R U P C .
C14 C 0.2440(4) 0.0000 0.0000 0.127(4) Uani 1 4 d DS TU P C .
C15 C 0.3086(6) 0.0000 0.0000 0.084(3) Uani 1 4 d S TU P . .
C16 C 0.5000 0.0000 0.4602(2) 0.195(7) Uani 1 4 d DS TU P . .
C17 C 0.44780(18) 0.0000 0.4231(4) 0.189(6) Uani 1 2 d DS TU P . .
H17 H 0.4122 0.0000 0.4483 0.227 Uiso 0.5 2 calc R U P D 2
C18 C 0.44777(18) 0.0000 0.3493(4) 0.175(5) Uani 1 2 d DS TU P . .
H18 H 0.4122 0.0000 0.3240 0.210 Uiso 1 2 calc R U P . .
C19 C 0.5000 0.0000 0.3126(4) 0.147(5) Uani 1 4 d DS TU P . .
C20 C 0.5000 0.0000 0.2332(6) 0.122(4) Uani 1 4 d DS TU P . .
C21 C 0.3894(5) 0.0000 0.4584(6) 0.196(7) Uani 0.5 2 d DS TU P B 1
C8A C 0.2775(10) 0.1837(7) 0.3199(9) 0.136(5) Uani 0.217(5) 1 d D . P A 2
F1A F 0.2940(15) 0.1290(9) 0.3427(15) 0.221(4) Uani 0.217(5) 1 d D . P A 2
F3A F 0.2839(17) 0.2140(11) 0.3808(10) 0.221(4) Uani 0.217(5) 1 d D . P A 2
F2A F 0.2189(10) 0.1750(12) 0.3187(18) 0.221(4) Uani 0.217(5) 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
O6 Zr1 O6 69.5(3) . 3_655
O6 Zr1 O5 69.9(2) . .
O6 Zr1 O5 108.3(3) 3_655 .
O6 Zr1 O5 108.3(3) . 5
O6 Zr1 O5 69.9(2) 3_655 5
O5 Zr1 O5 70.5(3) . 5
O6 Zr1 O4 81.5(3) . .
O6 Zr1 O4 81.5(3) 3_655 .
O5 Zr1 O4 143.10(14) . .
O5 Zr1 O4 143.10(14) 5 .
O6 Zr1 O3 142.32(14) . .
O6 Zr1 O3 142.32(14) 3_655 .
O5 Zr1 O3 78.4(2) . .
O5 Zr1 O3 78.4(2) 5 .
O4 Zr1 O3 116.0(3) . .
O6 Zr1 O1 141.28(17) . 14
O6 Zr1 O1 77.4(2) 3_655 14
O5 Zr1 O1 142.20(17) . 14
O5 Zr1 O1 77.3(2) 5 14
O4 Zr1 O1 74.12(17) . 14
O3 Zr1 O1 76.23(15) . 14
O6 Zr1 O1 77.4(2) . .
O6 Zr1 O1 141.28(17) 3_655 .
O5 Zr1 O1 77.3(2) . .
O5 Zr1 O1 142.20(17) 5 .
O4 Zr1 O1 74.12(17) . .
O3 Zr1 O1 76.23(15) . .
O1 Zr1 O1 122.2(2) 14 .
O6 Zr1 Zr1 89.9(2) . 11
O6 Zr1 Zr1 89.9(2) 3_655 11
O5 Zr1 Zr1 35.26(14) . 11
O5 Zr1 Zr1 35.26(14) 5 11
O4 Zr1 Zr1 169.5(3) . 11
O3 Zr1 Zr1 74.6(2) . 11
O1 Zr1 Zr1 109.99(12) 14 11
O1 Zr1 Zr1 109.99(12) . 11
O6 Zr1 Zr1 34.76(14) . 3_655
O6 Zr1 Zr1 34.76(14) 3_655 3_655
O5 Zr1 Zr1 89.0(2) . 3_655
O5 Zr1 Zr1 89.0(2) 5 3_655
O4 Zr1 Zr1 79.5(3) . 3_655
O3 Zr1 Zr1 164.6(2) . 3_655
O1 Zr1 Zr1 109.95(11) 14 3_655
O1 Zr1 Zr1 109.95(11) . 3_655
Zr1 Zr1 Zr1 90.0 11 3_655
O6 Zr1 Zr2 89.62(18) . 9_655
O6 Zr1 Zr2 35.35(16) 3_655 9_655
O5 Zr1 Zr2 89.71(19) . 9_655
O5 Zr1 Zr2 34.53(15) 5 9_655
O4 Zr1 Zr2 113.42(18) . 9_655
O3 Zr1 Zr2 110.44(13) . 9_655
O1 Zr1 Zr2 73.69(10) 14 9_655
O1 Zr1 Zr2 164.07(10) . 9_655
Zr1 Zr1 Zr2 60.185(9) 11 9_655
Zr1 Zr1 Zr2 60.036(9) 3_655 9_655
O6 Zr1 Zr2 35.35(16) . .
O6 Zr1 Zr2 89.62(18) 3_655 .
O5 Zr1 Zr2 34.53(15) . .
O5 Zr1 Zr2 89.72(19) 5 .
O4 Zr1 Zr2 113.42(18) . .
O3 Zr1 Zr2 110.44(13) . .
O1 Zr1 Zr2 164.07(10) 14 .
O1 Zr1 Zr2 73.69(10) . .
Zr1 Zr1 Zr2 60.185(9) 11 .
Zr1 Zr1 Zr2 60.036(9) 3_655 .
Zr2 Zr1 Zr2 90.382(18) 9_655 .
O5 Zr2 O5 107.6(4) 13_655 .
O5 Zr2 O6 69.60(15) 13_655 .
O5 Zr2 O6 69.60(15) . .
O5 Zr2 O6 69.60(15) 13_655 11
O5 Zr2 O6 69.60(15) . 11
O6 Zr2 O6 107.6(4) . 11
O5 Zr2 O2 141.97(10) 13_655 .
O5 Zr2 O2 78.8(2) . .
O6 Zr2 O2 78.47(19) . .
O6 Zr2 O2 142.38(9) 11 .
O5 Zr2 O2 78.8(2) 13_655 13_655
O5 Zr2 O2 141.97(10) . 13_655
O6 Zr2 O2 78.47(19) . 13_655
O6 Zr2 O2 142.38(9) 11 13_655
O2 Zr2 O2 75.02(19) . 13_655
O5 Zr2 O2 141.97(10) 13_655 11
O5 Zr2 O2 78.8(2) . 11
O6 Zr2 O2 142.38(9) . 11
O6 Zr2 O2 78.47(19) 11 11
O2 Zr2 O2 75.8(2) . 11
O2 Zr2 O2 119.77(19) 13_655 11
O5 Zr2 O2 78.8(2) 13_655 6_655
O5 Zr2 O2 141.97(10) . 6_655
O6 Zr2 O2 142.39(9) . 6_655
O6 Zr2 O2 78.47(19) 11 6_655
O2 Zr2 O2 119.77(19) . 6_655
O2 Zr2 O2 75.8(2) 13_655 6_655
O2 Zr2 O2 75.02(19) 11 6_655
O5 Zr2 Zr1 89.08(19) 13_655 .
O5 Zr2 Zr1 34.71(11) . .
O6 Zr2 Zr1 34.90(10) . .
O6 Zr2 Zr1 89.00(18) 11 .
O2 Zr2 Zr1 75.30(10) . .
O2 Zr2 Zr1 110.76(10) 13_655 .
O2 Zr2 Zr1 110.94(9) 11 .
O2 Zr2 Zr1 164.92(10) 6_655 .
O5 Zr2 Zr1 89.08(19) 13_655 11
O5 Zr2 Zr1 34.71(11) . 11
O6 Zr2 Zr1 89.00(18) . 11
O6 Zr2 Zr1 34.90(10) 11 11
O2 Zr2 Zr1 110.94(9) . 11
O2 Zr2 Zr1 164.92(10) 13_655 11
O2 Zr2 Zr1 75.30(10) 11 11
O2 Zr2 Zr1 110.77(10) 6_655 11
Zr1 Zr2 Zr1 59.630(19) . 11
O5 Zr2 Zr1 34.71(11) 13_655 9_655
O5 Zr2 Zr1 89.08(19) . 9_655
O6 Zr2 Zr1 89.00(18) . 9_655
O6 Zr2 Zr1 34.90(10) 11 9_655
O2 Zr2 Zr1 164.92(10) . 9_655
O2 Zr2 Zr1 110.94(9) 13_655 9_655
O2 Zr2 Zr1 110.77(10) 11 9_655
O2 Zr2 Zr1 75.30(10) 6_655 9_655
Zr1 Zr2 Zr1 89.618(18) . 9_655
Zr1 Zr2 Zr1 59.930(19) 11 9_655
O5 Zr2 Zr1 34.71(11) 13_655 3_655
O5 Zr2 Zr1 89.08(19) . 3_655
O6 Zr2 Zr1 34.90(10) . 3_655
O6 Zr2 Zr1 89.00(18) 11 3_655
O2 Zr2 Zr1 110.77(10) . 3_655
O2 Zr2 Zr1 75.30(10) 13_655 3_655
O2 Zr2 Zr1 164.92(10) 11 3_655
O2 Zr2 Zr1 110.94(9) 6_655 3_655
Zr1 Zr2 Zr1 59.928(19) . 3_655
Zr1 Zr2 Zr1 89.618(18) 11 3_655
Zr1 Zr2 Zr1 59.629(19) 9_655 3_655
C21 F4 C21 68.8(10) 11_556 .
C7 O1 Zr1 132.5(3) . .
C7 O2 Zr2 130.0(3) . .
C15 O3 Zr1 131.1(7) . .
C20 O4 Zr1 121.2(7) . .
Zr2 O5 Zr1 110.8(2) . 11
Zr2 O5 Zr1 110.8(2) . .
Zr1 O5 Zr1 109.5(3) 11 .
Zr1 O6 Zr1 110.5(3) . 3_655
Zr1 O6 Zr2 109.8(2) . .
Zr1 O6 Zr2 109.7(2) 3_655 .
C6 C1 C2 118.5(6) . .
C6 C1 C1 118.2(7) . 7
C2 C1 C1 123.2(7) . 7
C1 C2 C3 121.5(7) . .
C1 C2 C8 122.8(6) . .
C3 C2 C8 115.5(7) . .
C4 C3 C2 119.1(7) . .
C3 C4 C5 119.6(6) . .
C3 C4 C7 120.5(6) . .
C5 C4 C7 119.9(6) . .
C4 C5 C6 121.5(7) . .
C1 C6 C5 119.5(7) . .
C1 C6 C8A 124.0(8) . .
C5 C6 C8A 116.5(8) . .
O2 C7 O1 128.6(5) . .
O2 C7 C4 117.0(5) . .
O1 C7 C4 114.5(5) . .
F1 C8 F3 104.6(9) . .
F1 C8 F2 100.8(8) . .
F3 C8 F2 101.4(9) . .
F1 C8 C2 115.6(9) . .
F3 C8 C2 117.8(8) . .
F2 C8 C2 114.3(9) . .
C9 C9 C10 120.0(2) 6 .
C9 C9 N1 119.5(9) 6 .
C10 C9 N1 120.5(10) . .
C9 C10 C9 119.9(4) 5 .
C9 C10 C11 120.0(2) 5 .
C9 C10 C11 120.0(2) . .
C12 C11 C12 120.0(5) . 5
C12 C11 C10 120.0(3) . .
C12 C11 C10 120.0(3) 5 .
C13 C12 C11 120.1(4) . .
C12 C13 C14 119.9(4) . .
C13 C14 C13 120.0(5) 5 .
C13 C14 C15 120.0(3) 5 .
C13 C14 C15 120.0(3) . .
O3 C15 O3 128.7(12) . 11
O3 C15 C14 115.7(6) . .
O3 C15 C14 115.7(6) 11 .
C17 C16 C17 119.9(5) . 3_655
C17 C16 C16 120.1(3) . 5_556
C17 C16 C16 120.1(3) 3_655 5_556
C18 C17 C16 120.1(4) . .
C18 C17 C21 116.2(6) . .
C16 C17 C21 123.7(7) . .
C19 C18 C17 119.8(4) . .
C18 C19 C18 120.4(6) 3_655 .
C18 C19 C20 119.8(3) 3_655 .
C18 C19 C20 119.8(3) . .
O4 C20 O4 138.6(10) 3_655 .
O4 C20 C19 110.7(5) 3_655 .
O4 C20 C19 110.7(5) . .
F4 C21 F4 108.6(12) 14 .
F4 C21 F5 106.3(10) 14 .
F4 C21 F5 106.3(10) . .
F4 C21 C17 112.3(9) 14 .
F4 C21 C17 112.3(9) . .
F5 C21 C17 110.6(10) . .
F4 C21 C21 55.6(5) 14 11_556
F4 C21 C21 55.6(5) . 11_556
F5 C21 C21 133.1(10) . 11_556
C17 C21 C21 116.2(5) . 11_556
F3A C8A F2A 101.5(12) . .
F3A C8A F1A 100.4(12) . .
F2A C8A F1A 98.2(12) . .
F3A C8A C6 119.4(13) . .
F2A C8A C6 117.3(13) . .
F1A C8A C6 116.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O6 2.130(4) .
Zr1 O6 2.130(4) 3_655
Zr1 O5 2.134(4) .
Zr1 O5 2.134(4) 5
Zr1 O4 2.181(7) .
Zr1 O3 2.199(6) .
Zr1 O1 2.225(4) 14
Zr1 O1 2.225(4) .
Zr1 Zr1 3.4847(11) 11
Zr1 Zr1 3.5005(11) 3_655
Zr1 Zr2 3.5042(5) 9_655
Zr1 Zr2 3.5043(5) .
Zr2 O5 2.124(5) 13_655
Zr2 O5 2.124(5) .
Zr2 O6 2.154(6) .
Zr2 O6 2.154(6) 11
Zr2 O2 2.232(3) .
Zr2 O2 2.232(3) 13_655
Zr2 O2 2.232(3) 11
Zr2 O2 2.232(3) 6_655
Zr2 Zr1 3.5043(5) 11
Zr2 Zr1 3.5043(5) 9_655
Zr2 Zr1 3.5043(5) 3_655
F1 C8 1.339(12) .
F2 C8 1.389(12) .
F3 C8 1.343(11) .
F4 C21 1.387(9) 11_556
F4 C21 1.387(9) .
F5 C21 1.406(10) .
O1 C7 1.290(7) .
O2 C7 1.278(7) .
O3 C15 1.284(9) .
O4 C20 1.445(11) .
O5 Zr1 2.134(4) 11
O6 Zr1 2.130(4) 3_655
N1 C9 1.404(10) .
C1 C6 1.364(10) .
C1 C2 1.376(10) .
C1 C1 1.535(12) 7
C2 C3 1.388(9) .
C2 C8 1.499(8) .
C3 C4 1.355(9) .
C4 C5 1.363(9) .
C4 C7 1.515(7) .
C5 C6 1.380(9) .
C6 C8A 1.503(9) .
C9 C9 1.389(8) 6
C9 C10 1.396(5) .
C10 C9 1.396(5) 5
C10 C11 1.467(11) .
C11 C12 1.392(5) .
C11 C12 1.392(5) 5
C12 C13 1.388(5) .
C13 C14 1.393(5) .
C14 C13 1.393(5) 5
C14 C15 1.494(16) .
C15 O3 1.284(9) 11
C16 C17 1.395(5) .
C16 C17 1.395(5) 3_655
C16 C16 1.502(9) 5_556
C17 C18 1.393(7) .
C17 C21 1.505(10) .
C18 C19 1.392(5) .
C19 C18 1.392(5) 3_655
C19 C20 1.496(9) .
C20 O4 1.444(11) 3_655
C21 F4 1.387(9) 14
C21 C21 1.57(2) 11_556
C8A F3A 1.353(15) .
C8A F2A 1.371(15) .
C8A F1A 1.389(14) .
