#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:52:05 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125946.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_4125946
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 H46 F24 N2 O32 Zr6'
_chemical_formula_sum            'C98 H46 F24 N2 O32 Zr6'
_chemical_formula_weight         2766.69
_chemical_name_common            LIFM-79
_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                   23.09220(10)
_cell_length_b                   23.09220(10)
_cell_length_c                   18.8684(2)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.6120
_cell_measurement_theta_min      4.2670
_cell_volume                     10061.57(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19382
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        64.984
_diffrn_reflns_theta_max         64.984
_diffrn_reflns_theta_min         3.828
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88141
_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    0.913
_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         0.958
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0535
_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)+(0.0907P)²+45.4230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3987
_reflns_number_total             4588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-79.cif
_cod_data_source_block           LIFM-79
_cod_original_cell_volume        10061.57(14)
_cod_database_code               4125946
_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 0.07552(2) 0.09231(3) 0.0194(2) Uani 1 2 d S T P . .
Zr2 Zr 0.39232(3) 0.0000 0.0000 0.0139(2) Uani 1 4 d S T P . .
F1 F 0.1493(6) 0.1290(7) 0.0870(7) 0.250(4) Uani 0.689(5) 1 d D U P A 1
F1A F 0.2933(11) 0.2274(14) 0.3780(9) 0.250(4) Uani 0.311(5) 1 d D . P A 2
F2 F 0.1478(6) 0.2215(6) 0.1110(8) 0.250(4) Uani 0.689(5) 1 d D . P A 1
F2A F 0.3798(8) 0.2190(13) 0.3316(14) 0.250(4) Uani 0.311(5) 1 d D . P A 2
F3 F 0.1158(5) 0.1575(7) 0.1905(8) 0.250(4) Uani 0.689(5) 1 d D . P A 1
F3A F 0.3249(12) 0.2927(8) 0.3001(15) 0.250(4) Uani 0.311(5) 1 d D . P A 2
O1 O 0.41565(16) 0.10798(17) 0.1329(2) 0.0435(10) Uani 1 1 d D . . . .
O2 O 0.34447(15) 0.05890(15) 0.07245(19) 0.0337(8) Uani 1 1 d D . . . .
O3 O 0.5000 0.0533(3) 0.2065(3) 0.0587(17) Uani 1 2 d S T P . .
O4 O 0.5000 0.1679(2) 0.0610(3) 0.0465(14) Uani 1 2 d S T P . .
O5 O 0.4461(3) 0.0750(3) 0.0000 0.068(2) Uani 1 2 d S T P . .
O6 O 0.4462(3) 0.0000 0.0920(4) 0.0543(18) Uani 1 2 d S T P . .
H20 H 0.4313(4) 0.4497(6) 0.0676(5) 0.065 Uiso 0.375 1 d D U P B 2
N1 N 0.5000 -0.1056(6) 0.4586(10) 0.160(7) Uani 0.25 2 d DS TU P C 1
H1A H 0.5000 -0.1382 0.4344 0.192 Uiso 0.25 2 calc R U P C 1
H1B H 0.5000 -0.1065 0.5052 0.192 Uiso 0.5 4 calc R U P C 1
N2 N 0.4170(4) 0.4423(3) 0.0817(6) 0.231(13) Uani 0.125 1 d D U P D 1
H2A H 0.41514(15) 0.4043(4) 0.0834(8) 0.277 Uiso 0.125 1 d D U P E 1
H2B H 0.3921(4) 0.4629(7) 0.1063(6) 0.277 Uiso 0.125 1 d D U P F 1
C1 C 0.2392(3) 0.1988(3) 0.2312(4) 0.090(2) Uani 1 1 d D U . . .
C2 C 0.2217(3) 0.1633(4) 0.1763(5) 0.094(2) Uani 1 1 d D U . . .
H2 H 0.1819 0.1619 0.1635 0.113 Uiso 0.311(5) 1 calc R U P A 2
C3 C 0.2618(3) 0.1292(3) 0.1391(5) 0.0728(19) Uani 1 1 d D U . . .
H3 H 0.2492 0.1052 0.1012 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3187(2) 0.1304(3) 0.1575(4) 0.0544(15) Uani 1 1 d D U . . .
C5 C 0.3364(4) 0.1648(4) 0.2131(5) 0.094(2) Uani 1 1 d D U . . .
H5 H 0.3761 0.1660 0.2258 0.113 Uiso 1 1 calc R U . . .
C6 C 0.2966(4) 0.1976(4) 0.2507(5) 0.107(3) Uani 1 1 d D U . . .
H6 H 0.3091 0.2196 0.2904 0.129 Uiso 0.689(5) 1 calc R U P A 1
C7 C 0.3630(2) 0.0965(2) 0.1173(3) 0.0396(12) Uani 1 1 d D U . . .
C8 C 0.1627(5) 0.1668(6) 0.1439(7) 0.138(4) Uani 0.689(5) 1 d D U P A 1
C8A C 0.3208(6) 0.2320(8) 0.3111(9) 0.138(4) Uani 0.311(5) 1 d D . P A 2
C9 C 0.5000 0.0000 0.2351(8) 0.108(5) Uani 1 4 d S TU P . .
C10 C 0.5000 0.0000 0.3124(4) 0.123(5) Uani 1 4 d DS TU P . .
C11 C 0.5000 -0.05229(18) 0.3490(4) 0.145(5) Uani 1 2 d DS TU P C .
H11 H 0.5000 -0.0879 0.3238 0.173 Uiso 1 2 calc R U P . .
C12 C 0.5000 -0.05219(18) 0.4227(4) 0.156(5) Uani 1 2 d DS TU P . .
H12 H 0.5000 -0.0879 0.4478 0.187 Uiso 0.75 2 calc R U P C 2
C13 C 0.5000 0.0000 0.4602(2) 0.155(6) Uani 1 4 d DS TU P C .
C14 C 0.5000 0.1905(4) 0.0000 0.079(4) Uani 1 4 d DS TU P . .
C15 C 0.5000 0.2550(3) 0.0000 0.114(4) Uani 1 4 d DS TU P . .
C16 C 0.5000 0.2849(3) 0.0639(2) 0.152(4) Uani 1 2 d DS TU P . .
H16 H 0.5000 0.2642 0.1075 0.182 Uiso 1 2 calc R U P . .
C17 C 0.5000 0.3451(4) 0.0639(2) 0.182(5) Uani 1 2 d DS TU P . .
H17 H 0.5000 0.3657 0.1075 0.218 Uiso 1 2 calc DR U P . .
C18 C 0.5000 0.3752(3) 0.0000 0.200(6) Uani 1 4 d DS TU P . .
C19 C 0.5000 0.43972(18) 0.0000 0.213(7) Uani 1 4 d DS TU P D .
C20 C 0.45931(18) 0.46977(16) 0.0401(2) 0.219(8) Uani 0.5 1 d D U P . .
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 71.1(3) 13_655 .
O5 Zr1 O6 69.9(2) 13_655 3_655
O5 Zr1 O6 109.3(3) . 3_655
O5 Zr1 O6 109.3(3) 13_655 .
O5 Zr1 O6 69.9(2) . .
O6 Zr1 O6 70.9(3) 3_655 .
O5 Zr1 O4 77.8(2) 13_655 .
O5 Zr1 O4 77.8(2) . .
O6 Zr1 O4 141.65(13) 3_655 .
O6 Zr1 O4 141.65(13) . .
O5 Zr1 O3 142.22(14) 13_655 .
O5 Zr1 O3 142.22(14) . .
O6 Zr1 O3 79.3(2) 3_655 .
O6 Zr1 O3 79.3(2) . .
O4 Zr1 O3 118.9(3) . .
O5 Zr1 O1 76.9(2) 13_655 13_655
O5 Zr1 O1 142.32(16) . 13_655
O6 Zr1 O1 76.54(18) 3_655 13_655
O6 Zr1 O1 141.61(16) . 13_655
O4 Zr1 O1 76.54(13) . 13_655
O3 Zr1 O1 75.10(14) . 13_655
O5 Zr1 O1 142.32(16) 13_655 .
O5 Zr1 O1 76.9(2) . .
O6 Zr1 O1 141.61(16) 3_655 .
O6 Zr1 O1 76.54(18) . .
O4 Zr1 O1 76.54(13) . .
O3 Zr1 O1 75.11(14) . .
O1 Zr1 O1 122.38(19) 13_655 .
O5 Zr1 Zr1 35.53(15) 13_655 11
O5 Zr1 Zr1 35.53(15) . 11
O6 Zr1 Zr1 89.85(19) 3_655 11
O6 Zr1 Zr1 89.85(19) . 11
O4 Zr1 Zr1 74.50(16) . 11
O3 Zr1 Zr1 166.6(2) . 11
O1 Zr1 Zr1 110.15(11) 13_655 11
O1 Zr1 Zr1 110.14(11) . 11
O5 Zr1 Zr1 89.7(2) 13_655 3_655
O5 Zr1 Zr1 89.7(2) . 3_655
O6 Zr1 Zr1 35.46(13) 3_655 3_655
O6 Zr1 Zr1 35.46(13) . 3_655
O4 Zr1 Zr1 164.50(16) . 3_655
O3 Zr1 Zr1 76.6(2) . 3_655
O1 Zr1 Zr1 109.70(10) 13_655 3_655
O1 Zr1 Zr1 109.70(10) . 3_655
Zr1 Zr1 Zr1 90.0 11 3_655
O5 Zr1 Zr2 90.3(2) 13_655 .
O5 Zr1 Zr2 34.87(15) . .
O6 Zr1 Zr2 90.29(17) 3_655 .
O6 Zr1 Zr2 35.01(15) . .
O4 Zr1 Zr2 110.31(10) . .
O3 Zr1 Zr2 111.63(13) . .
O1 Zr1 Zr2 164.06(10) 13_655 .
O1 Zr1 Zr2 73.56(10) . .
Zr1 Zr1 Zr2 60.169(9) 11 .
Zr1 Zr1 Zr2 60.125(9) 3_655 .
O5 Zr1 Zr2 34.87(15) 13_655 9_655
O5 Zr1 Zr2 90.3(2) . 9_655
O6 Zr1 Zr2 35.02(15) 3_655 9_655
O6 Zr1 Zr2 90.29(17) . 9_655
O4 Zr1 Zr2 110.31(10) . 9_655
O3 Zr1 Zr2 111.63(13) . 9_655
O1 Zr1 Zr2 73.56(10) 13_655 9_655
O1 Zr1 Zr2 164.06(10) . 9_655
Zr1 Zr1 Zr2 60.169(9) 11 9_655
Zr1 Zr1 Zr2 60.126(9) 3_655 9_655
Zr2 Zr1 Zr2 90.508(18) . 9_655
O5 Zr2 O5 108.6(5) . 5
O5 Zr2 O6 70.13(15) . .
O5 Zr2 O6 70.13(15) 5 .
O5 Zr2 O6 70.13(15) . 11
O5 Zr2 O6 70.13(15) 5 11
O6 Zr2 O6 108.7(4) . 11
O5 Zr2 O2 78.0(2) . .
O5 Zr2 O2 141.91(9) 5 .
O6 Zr2 O2 77.86(18) . .
O6 Zr2 O2 142.14(9) 11 .
O5 Zr2 O2 141.91(9) . 5
O5 Zr2 O2 78.0(2) 5 5
O6 Zr2 O2 142.14(9) . 5
O6 Zr2 O2 77.87(18) 11 5
O2 Zr2 O2 120.37(19) . 5
O5 Zr2 O2 141.91(9) . 14
O5 Zr2 O2 78.0(2) 5 14
O6 Zr2 O2 77.87(18) . 14
O6 Zr2 O2 142.14(9) 11 14
O2 Zr2 O2 75.46(19) . 14
O2 Zr2 O2 75.91(19) 5 14
O5 Zr2 O2 78.0(2) . 11
O5 Zr2 O2 141.91(9) 5 11
O6 Zr2 O2 142.14(9) . 11
O6 Zr2 O2 77.87(18) 11 11
O2 Zr2 O2 75.91(19) . 11
O2 Zr2 O2 75.46(19) 5 11
O2 Zr2 O2 120.37(19) 14 11
O5 Zr2 Zr1 35.03(12) . .
O5 Zr2 Zr1 89.4(2) 5 .
O6 Zr2 Zr1 35.10(10) . .
O6 Zr2 Zr1 89.45(17) 11 .
O2 Zr2 Zr1 75.07(9) . .
O2 Zr2 Zr1 164.56(10) 5 .
O2 Zr2 Zr1 110.61(9) 14 .
O2 Zr2 Zr1 110.75(9) 11 .
O5 Zr2 Zr1 89.4(2) . 3_655
O5 Zr2 Zr1 35.03(12) 5 3_655
O6 Zr2 Zr1 35.11(10) . 3_655
O6 Zr2 Zr1 89.45(17) 11 3_655
O2 Zr2 Zr1 110.61(9) . 3_655
O2 Zr2 Zr1 110.75(9) 5 3_655
O2 Zr2 Zr1 75.07(9) 14 3_655
O2 Zr2 Zr1 164.56(10) 11 3_655
Zr1 Zr2 Zr1 59.750(18) . 3_655
O5 Zr2 Zr1 35.03(12) . 11
O5 Zr2 Zr1 89.4(2) 5 11
O6 Zr2 Zr1 89.46(17) . 11
O6 Zr2 Zr1 35.10(10) 11 11
O2 Zr2 Zr1 110.75(9) . 11
O2 Zr2 Zr1 110.61(9) 5 11
O2 Zr2 Zr1 164.56(10) 14 11
O2 Zr2 Zr1 75.07(9) 11 11
Zr1 Zr2 Zr1 59.663(18) . 11
Zr1 Zr2 Zr1 89.494(19) 3_655 11
O5 Zr2 Zr1 89.4(2) . 9_655
O5 Zr2 Zr1 35.03(12) 5 9_655
O6 Zr2 Zr1 89.46(17) . 9_655
O6 Zr2 Zr1 35.10(10) 11 9_655
O2 Zr2 Zr1 164.56(10) . 9_655
O2 Zr2 Zr1 75.07(9) 5 9_655
O2 Zr2 Zr1 110.75(9) 14 9_655
O2 Zr2 Zr1 110.61(9) 11 9_655
Zr1 Zr2 Zr1 89.493(19) . 9_655
Zr1 Zr2 Zr1 59.663(18) 3_655 9_655
Zr1 Zr2 Zr1 59.752(18) 11 9_655
C7 O1 Zr1 133.1(3) . .
C7 O2 Zr2 130.8(3) . .
C9 O3 Zr1 127.0(8) . .
C14 O4 Zr1 129.9(6) . .
Zr2 O5 Zr1 110.1(2) . .
Zr2 O5 Zr1 110.1(2) . 11
Zr1 O5 Zr1 108.9(3) . 11
Zr2 O6 Zr1 109.9(2) . .
Zr2 O6 Zr1 109.9(2) . 3_655
Zr1 O6 Zr1 109.1(3) . 3_655
C12 N1 N1 118.7(8) . 11_556
C6 C1 C2 118.2(5) . .
C6 C1 C1 119.0(6) . 7
C2 C1 C1 122.8(7) . 7
C1 C2 C3 120.9(7) . .
C1 C2 C8 122.8(6) . .
C3 C2 C8 115.3(7) . .
C4 C3 C2 119.9(7) . .
C3 C4 C5 119.5(6) . .
C3 C4 C7 121.4(6) . .
C5 C4 C7 119.1(6) . .
C4 C5 C6 120.5(7) . .
C1 C6 C5 120.8(7) . .
C1 C6 C8A 123.6(7) . .
C5 C6 C8A 115.6(8) . .
O1 C7 O2 127.4(4) . .
O1 C7 C4 115.1(5) . .
O2 C7 C4 117.4(5) . .
F3 C8 F1 102.1(10) . .
F3 C8 F2 102.4(9) . .
F1 C8 F2 99.2(10) . .
F3 C8 C2 115.9(10) . .
F1 C8 C2 118.5(9) . .
F2 C8 C2 116.0(10) . .
F1A C8A F3A 103.5(12) . .
F1A C8A F2A 99.7(12) . .
F3A C8A F2A 100.5(12) . .
F1A C8A C6 118.1(12) . .
F3A C8A C6 115.8(12) . .
F2A C8A C6 116.4(11) . .
O3 C9 O3 132.7(13) . 3_655
O3 C9 C10 113.6(7) . .
O3 C9 C10 113.6(7) 3_655 .
C11 C10 C11 120.4(6) 3_655 .
C11 C10 C9 119.8(3) 3_655 .
C11 C10 C9 119.8(3) . .
C10 C11 C12 119.7(5) . .
C11 C12 C13 120.5(4) . .
C11 C12 N1 118.6(9) . .
C13 C12 N1 120.9(9) . .
C12 C13 C12 119.3(6) . 3_655
C12 C13 C13 120.4(3) . 5_556
C12 C13 C13 120.4(3) 3_655 5_556
O4 C14 O4 131.2(10) 11 .
O4 C14 C15 114.4(5) 11 .
O4 C14 C15 114.4(5) . .
C16 C15 C16 120.4(6) . 6_655
C16 C15 C14 119.8(3) . .
C16 C15 C14 119.8(3) 6_655 .
C15 C16 C17 119.8(4) . .
C16 C17 C18 119.9(4) . .
C17 C18 C17 120.2(6) 6_655 .
C17 C18 C19 119.9(3) 6_655 .
C17 C18 C19 119.9(3) . .
C20 C19 C20 120.2(4) 6_655 .
C20 C19 C20 65.8(4) 6_655 13_655
C20 C19 C20 85.0(4) . 13_655
C20 C19 C20 85.0(4) 6_655 11
C20 C19 C20 65.8(4) . 11
C20 C19 C20 120.2(4) 13_655 11
C20 C19 C18 119.9(2) 6_655 .
C20 C19 C18 119.9(2) . .
C20 C19 C18 119.9(2) 13_655 .
C20 C19 C18 119.9(2) 11 .
C19 C20 C20 119.9(2) . 14_565
C19 C20 N2 123.2(5) . .
C20 C20 N2 116.9(4) 14_565 .
C19 C20 C20 57.1(2) . 11
C20 C20 C20 89.998(1) 14_565 11
N2 C20 C20 124.0(3) . 11
C19 C20 C20 47.5(2) . 13_655
C20 C20 C20 89.998(1) 14_565 13_655
N2 C20 C20 134.06(16) . 13_655
C20 C20 C20 89.999(1) 11 13_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.140(4) 13_655
Zr1 O5 2.140(4) .
Zr1 O6 2.141(3) 3_655
Zr1 O6 2.141(3) .
Zr1 O4 2.213(5) .
Zr1 O3 2.215(6) .
Zr1 O1 2.223(3) 13_655
Zr1 O1 2.223(3) .
Zr1 Zr1 3.4833(10) 11
Zr1 Zr1 3.4880(10) 3_655
Zr1 Zr2 3.5011(6) .
Zr1 Zr2 3.5012(6) 9_655
Zr2 O5 2.131(5) .
Zr2 O5 2.131(5) 5
Zr2 O6 2.136(6) .
Zr2 O6 2.136(6) 11
Zr2 O2 2.222(3) .
Zr2 O2 2.222(3) 5
Zr2 O2 2.222(3) 14
Zr2 O2 2.222(3) 11
Zr2 Zr1 3.5012(6) 3_655
Zr2 Zr1 3.5012(6) 11
Zr2 Zr1 3.5012(6) 9_655
F1 C8 1.417(13) .
F1A C8A 1.417(15) .
F2 C8 1.450(14) .
F2A C8A 1.448(15) .
F3 C8 1.412(13) .
F3A C8A 1.421(15) .
O1 C7 1.280(7) .
O2 C7 1.285(7) .
O3 C9 1.344(9) .
O4 C14 1.263(7) .
O5 Zr1 2.140(4) 11
O6 Zr1 2.141(3) 3_655
N1 C12 1.408(10) .
N1 N1 1.56(4) 11_556
N2 C20 1.404(9) .
C1 C6 1.375(10) .
C1 C2 1.382(10) .
C1 C1 1.500(8) 7
C2 C3 1.403(8) .
C2 C8 1.493(8) .
C3 C4 1.359(9) .
C4 C5 1.378(9) .
C4 C7 1.495(6) .
C5 C6 1.386(9) .
C6 C8A 1.498(9) .
C9 O3 1.344(9) 3_655
C9 C10 1.458(17) .
C10 C11 1.391(6) 3_655
C10 C11 1.391(6) .
C11 C12 1.392(7) .
C12 C13 1.397(5) .
C13 C12 1.397(5) 3_655
C13 C13 1.503(9) 5_556
C14 O4 1.263(7) 11
C14 C15 1.489(9) .
C15 C16 1.390(5) .
C15 C16 1.390(5) 6_655
C16 C17 1.392(7) .
C17 C18 1.392(5) .
C18 C17 1.392(5) 6_655
C18 C19 1.491(7) .
C19 C20 1.391(4) 6_655
C19 C20 1.391(4) .
C19 C20 1.391(4) 13_655
C19 C20 1.391(4) 11
C20 C20 1.396(8) 14_565
C20 C20 1.512(9) 11
C20 C20 1.879(8) 13_655
