#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:55:23 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125957.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_4125957
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         'C99 H46 F24 N4 O32 Zr6'
_chemical_formula_sum            'C99 H46 F24 N4 O32 Zr6'
_chemical_formula_weight         2806.72
_chemical_name_common            LIFM-85
_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                   23.0855(2)
_cell_length_b                   23.0855(2)
_cell_length_c                   18.8784(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.5890
_cell_measurement_theta_min      4.2640
_cell_volume                     10061.06(16)
_computing_structure_refinement  '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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20208
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        65.953
_diffrn_reflns_theta_max         65.953
_diffrn_reflns_theta_min         3.830
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85485
_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            Block
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_description       'Pale Yellow'
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0612
_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)+(0.1022P)²+51.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3864
_reflns_number_total             4680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-85.cif
_cod_data_source_block           LIFM-85
_cod_original_cell_volume        10061.1(2)
_cod_database_code               4125957
_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 0.42440(3) 0.0000 0.09250(3) 0.0254(2) Uani 1 2 d S T P . .
Zr2 Zr 0.5000 0.10771(3) 0.0000 0.0173(2) Uani 1 4 d S T P . .
F1 F 0.2779(7) 0.3496(6) 0.1081(8) 0.260(6) Uani 0.718(6) 1 d D . P A 1
F1A F 0.2935(17) 0.2140(11) 0.3842(10) 0.260(6) Uani 0.282(6) 1 d D . P A 2
F2 F 0.3380(7) 0.3834(5) 0.1873(8) 0.260(6) Uani 0.718(6) 1 d D U P A 1
F2A F 0.2224(11) 0.1732(12) 0.3287(18) 0.260(6) Uani 0.282(6) 1 d D . P A 2
F3 F 0.3703(7) 0.3507(5) 0.0871(7) 0.260(6) Uani 0.718(6) 1 d D . P A 1
F3A F 0.3025(15) 0.1265(9) 0.3449(15) 0.260(6) Uani 0.282(6) 1 d D . P A 2
O1 O 0.3915(2) 0.08430(18) 0.1328(3) 0.0554(12) Uani 1 1 d . . . . .
O2 O 0.44110(17) 0.15641(17) 0.0717(2) 0.0396(9) Uani 1 1 d . . . . .
O3 O 0.4439(5) 0.0000 0.2062(4) 0.081(2) Uani 1 2 d S TU P . .
O4 O 0.3322(2) 0.0000 0.0615(5) 0.069(2) Uani 1 2 d S TU P . .
O5 O 0.4250(3) 0.0534(3) 0.0000 0.068(2) Uani 1 2 d S T P . .
O6 O 0.5000 0.0532(3) 0.0916(4) 0.061(2) Uani 1 2 d S T P . .
N2 N 0.024(3) 0.146(3) 0.0351(15) 0.262(10) Uani 0.125 1 d D U P B 1
N3 N 0.027(3) 0.145(4) 0.1017(14) 0.264(11) Uani 0.125 1 d D U P B 1
N4 N 0.027(4) 0.150(5) 0.1604(15) 0.265(12) Uani 0.125 1 d D U P B 1
C1 C 0.3020(4) 0.2611(3) 0.2310(5) 0.087(3) Uani 1 1 d D . . . .
C2 C 0.3357(4) 0.2777(3) 0.1738(6) 0.094(3) Uani 1 1 d D . . . .
H2 H 0.3355 0.3171 0.1593 0.113 Uiso 0.282(6) 1 calc R U P A 2
C3 C 0.3697(4) 0.2384(3) 0.1376(5) 0.078(3) Uani 1 1 d D . . . .
H3 H 0.3932 0.2509 0.0992 0.093 Uiso 1 1 calc R U . . .
C4 C 0.3693(3) 0.1815(3) 0.1573(4) 0.0589(19) Uani 1 1 d . . . . .
C5 C 0.3361(5) 0.1650(4) 0.2139(6) 0.121(5) Uani 1 1 d D . . . .
H5 H 0.3346 0.1252 0.2266 0.146 Uiso 1 1 calc R U . . .
C6 C 0.3047(6) 0.2049(4) 0.2531(6) 0.134(6) Uani 1 1 d D . . . .
H6 H 0.2853 0.1933 0.2951 0.161 Uiso 0.718(6) 1 calc R U P A 1
C7 C 0.4037(3) 0.1373(3) 0.1171(3) 0.0476(15) Uani 1 1 d . . . . .
C8 C 0.3320(7) 0.3367(5) 0.1403(8) 0.202(9) Uani 0.718(6) 1 d D U P A 1
C8A C 0.2828(11) 0.1815(8) 0.3225(9) 0.202(9) Uani 0.282(6) 1 d D . P A 2
C9 C 0.5000 0.0000 0.2350(10) 0.110(4) Uani 1 4 d S TU P . .
C10 C 0.5000 0.0000 0.3128(6) 0.136(5) Uani 1 4 d DS TU P . .
C11 C 0.44760(18) 0.0000 0.3495(6) 0.162(5) Uani 1 2 d DS TU P G .
H11 H 0.4120 0.0000 0.3243 0.194 Uiso 1 2 calc R U P . .
C12 C 0.44775(18) 0.0000 0.4233(6) 0.175(6) Uani 1 2 d DS TU P . .
H12 H 0.4121 0.0000 0.4484 0.209 Uiso 0.75 2 calc R U P C 1
C13 C 0.5000 0.0000 0.4605(6) 0.178(7) Uani 1 4 d DS TU P G .
C14 C 0.3095(5) 0.0000 0.0000 0.094(4) Uani 1 4 d DS TU P . .
C15 C 0.2451(4) 0.0000 0.0000 0.135(5) Uani 1 4 d DS TU P . .
C16 C 0.2151(4) 0.0000 0.0638(2) 0.172(5) Uani 1 2 d DS TU P . .
H16 H 0.2358 0.0000 0.1074 0.206 Uiso 1 2 calc R U P . .
C17 C 0.1546(4) 0.0000 0.0638(2) 0.203(6) Uani 1 2 d DS TU P . .
H17 H 0.1339 0.0000 0.1074 0.244 Uiso 1 2 calc R U P . .
C18 C 0.1248(3) 0.0000 0.0000 0.225(7) Uani 1 4 d DS TU P . .
C19 C 0.06038(19) 0.0000 0.0000 0.243(7) Uani 1 4 d DS TU P . .
C20 C 0.03018(18) 0.05225(16) 0.0000 0.257(8) Uani 1 2 d DS TU P . .
H20 H 0.0508 0.0879 0.0000 0.309 Uiso 0.75 2 calc R U P D 2
C21 C 0.0619(7) 0.1092(6) 0.0000 0.259(9) Uani 0.25 2 d DS TU P B 1
H21A H 0.0995(7) 0.1027(11) 0.0239(11) 0.311 Uiso 0.125 1 d D U P E 1
H21B H 0.0701(13) 0.1191(10) -0.0500(3) 0.311 Uiso 0.125 1 d D U P F 1
N1 N 0.3952(6) 0.0000 0.4602(10) 0.176(7) Uani 0.25 2 d DS TU P G 2
H1A H 0.3622 0.0000 0.4369 0.211 Uiso 0.25 2 calc R U P G 2
H1B H 0.3952 0.0000 0.5069 0.211 Uiso 0.25 2 calc R U P G 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 70.3(3) 3_655 .
O6 Zr1 O5 69.9(2) 3_655 5
O6 Zr1 O5 108.7(3) . 5
O6 Zr1 O5 108.7(3) 3_655 .
O6 Zr1 O5 69.9(2) . .
O5 Zr1 O5 70.5(3) 5 .
O6 Zr1 O3 80.8(3) 3_655 .
O6 Zr1 O3 80.8(3) . .
O5 Zr1 O3 142.94(15) 5 .
O5 Zr1 O3 142.94(15) . .
O6 Zr1 O4 141.84(16) 3_655 .
O6 Zr1 O4 141.84(16) . .
O5 Zr1 O4 77.9(3) 5 .
O5 Zr1 O4 77.9(3) . .
O3 Zr1 O4 117.2(4) . .
O6 Zr1 O1 77.2(2) 3_655 14
O6 Zr1 O1 141.83(19) . 14
O5 Zr1 O1 77.1(2) 5 14
O5 Zr1 O1 141.86(19) . 14
O3 Zr1 O1 74.67(18) . 14
O4 Zr1 O1 76.17(17) . 14
O6 Zr1 O1 141.83(19) 3_655 .
O6 Zr1 O1 77.2(2) . .
O5 Zr1 O1 141.86(19) 5 .
O5 Zr1 O1 77.1(2) . .
O3 Zr1 O1 74.66(18) . .
O4 Zr1 O1 76.17(17) . .
O1 Zr1 O1 122.2(2) 14 .
O6 Zr1 Zr1 35.16(14) 3_655 3_655
O6 Zr1 Zr1 35.16(14) . 3_655
O5 Zr1 Zr1 89.6(2) 5 3_655
O5 Zr1 Zr1 89.6(2) . 3_655
O3 Zr1 Zr1 78.2(3) . 3_655
O4 Zr1 Zr1 164.6(2) . 3_655
O1 Zr1 Zr1 109.99(13) 14 3_655
O1 Zr1 Zr1 109.98(13) . 3_655
O6 Zr1 Zr1 89.5(2) 3_655 11
O6 Zr1 Zr1 89.5(2) . 11
O5 Zr1 Zr1 35.24(16) 5 11
O5 Zr1 Zr1 35.24(16) . 11
O3 Zr1 Zr1 168.2(3) . 11
O4 Zr1 Zr1 74.6(2) . 11
O1 Zr1 Zr1 109.99(13) 14 11
O1 Zr1 Zr1 109.99(13) . 11
Zr1 Zr1 Zr1 90.0 3_655 11
O6 Zr1 Zr2 89.85(19) 3_655 .
O6 Zr1 Zr2 34.94(17) . .
O5 Zr1 Zr2 90.0(2) 5 .
O5 Zr1 Zr2 34.95(16) . .
O3 Zr1 Zr2 112.68(18) . .
O4 Zr1 Zr2 110.39(16) . .
O1 Zr1 Zr2 164.12(12) 14 .
O1 Zr1 Zr2 73.70(12) . .
Zr1 Zr1 Zr2 60.127(10) 3_655 .
Zr1 Zr1 Zr2 60.110(10) 11 .
O6 Zr1 Zr2 34.94(17) 3_655 9_655
O6 Zr1 Zr2 89.85(19) . 9_655
O5 Zr1 Zr2 34.95(16) 5 9_655
O5 Zr1 Zr2 90.0(2) . 9_655
O3 Zr1 Zr2 112.67(18) . 9_655
O4 Zr1 Zr2 110.39(16) . 9_655
O1 Zr1 Zr2 73.70(12) 14 9_655
O1 Zr1 Zr2 164.11(12) . 9_655
Zr1 Zr1 Zr2 60.128(10) 3_655 9_655
Zr1 Zr1 Zr2 60.110(10) 11 9_655
Zr2 Zr1 Zr2 90.41(2) . 9_655
O5 Zr2 O5 108.2(5) 13_655 .
O5 Zr2 O6 69.83(16) 13_655 .
O5 Zr2 O6 69.83(16) . .
O5 Zr2 O6 69.83(16) 13_655 11
O5 Zr2 O6 69.83(16) . 11
O6 Zr2 O6 107.9(4) . 11
O5 Zr2 O2 78.5(2) 13_655 13_655
O5 Zr2 O2 142.34(11) . 13_655
O6 Zr2 O2 78.7(2) . 13_655
O6 Zr2 O2 142.16(11) 11 13_655
O5 Zr2 O2 142.34(11) 13_655 11
O5 Zr2 O2 78.5(2) . 11
O6 Zr2 O2 142.16(11) . 11
O6 Zr2 O2 78.7(2) 11 11
O2 Zr2 O2 119.3(2) 13_655 11
O5 Zr2 O2 78.5(2) 13_655 6_655
O5 Zr2 O2 142.34(11) . 6_655
O6 Zr2 O2 142.16(11) . 6_655
O6 Zr2 O2 78.7(2) 11 6_655
O2 Zr2 O2 75.0(2) 13_655 6_655
O2 Zr2 O2 75.4(2) 11 6_655
O5 Zr2 O2 142.34(11) 13_655 .
O5 Zr2 O2 78.5(2) . .
O6 Zr2 O2 78.7(2) . .
O6 Zr2 O2 142.16(11) 11 .
O2 Zr2 O2 75.4(2) 13_655 .
O2 Zr2 O2 75.0(2) 11 .
O2 Zr2 O2 119.3(2) 6_655 .
O5 Zr2 Zr1 89.3(2) 13_655 11
O5 Zr2 Zr1 34.96(12) . 11
O6 Zr2 Zr1 89.18(19) . 11
O6 Zr2 Zr1 34.88(11) 11 11
O2 Zr2 Zr1 165.16(11) 13_655 11
O2 Zr2 Zr1 75.57(11) 11 11
O2 Zr2 Zr1 111.09(11) 6_655 11
O2 Zr2 Zr1 110.96(11) . 11
O5 Zr2 Zr1 34.96(12) 13_655 9_655
O5 Zr2 Zr1 89.3(2) . 9_655
O6 Zr2 Zr1 89.18(19) . 9_655
O6 Zr2 Zr1 34.88(11) 11 9_655
O2 Zr2 Zr1 110.96(11) 13_655 9_655
O2 Zr2 Zr1 111.09(11) 11 9_655
O2 Zr2 Zr1 75.57(11) 6_655 9_655
O2 Zr2 Zr1 165.16(11) . 9_655
Zr1 Zr2 Zr1 59.74(2) 11 9_655
O5 Zr2 Zr1 34.96(12) 13_655 3_655
O5 Zr2 Zr1 89.3(2) . 3_655
O6 Zr2 Zr1 34.88(11) . 3_655
O6 Zr2 Zr1 89.18(19) 11 3_655
O2 Zr2 Zr1 75.57(11) 13_655 3_655
O2 Zr2 Zr1 165.16(11) 11 3_655
O2 Zr2 Zr1 110.96(11) 6_655 3_655
O2 Zr2 Zr1 111.09(11) . 3_655
Zr1 Zr2 Zr1 89.59(2) 11 3_655
Zr1 Zr2 Zr1 59.78(2) 9_655 3_655
O5 Zr2 Zr1 89.3(2) 13_655 .
O5 Zr2 Zr1 34.96(12) . .
O6 Zr2 Zr1 34.88(11) . .
O6 Zr2 Zr1 89.18(19) 11 .
O2 Zr2 Zr1 111.09(11) 13_655 .
O2 Zr2 Zr1 110.96(11) 11 .
O2 Zr2 Zr1 165.16(11) 6_655 .
O2 Zr2 Zr1 75.57(11) . .
Zr1 Zr2 Zr1 59.78(2) 11 .
Zr1 Zr2 Zr1 89.59(2) 9_655 .
Zr1 Zr2 Zr1 59.74(2) 3_655 .
C7 O1 Zr1 132.6(4) . .
C7 O2 Zr2 129.7(4) . .
C9 O3 Zr1 124.6(9) . .
C14 O4 Zr1 129.6(7) . .
Zr2 O5 Zr1 110.1(2) . 11
Zr2 O5 Zr1 110.1(2) . .
Zr1 O5 Zr1 109.5(3) 11 .
Zr1 O6 Zr1 109.7(3) 3_655 .
Zr1 O6 Zr2 110.2(2) 3_655 .
Zr1 O6 Zr2 110.2(2) . .
N2 N2 N3 94(5) 13 .
N2 N2 N2 90.002(12) 13 11
N3 N2 N2 176(3) . 11
N2 N2 C21 129(3) 13 .
N3 N2 C21 114.4(6) . .
N2 N2 C21 61.7(13) 11 .
N2 N2 N2 50(4) 13 6
N3 N2 N2 144(8) . 6
N2 N2 N2 40(4) 11 6
C21 N2 N2 92(2) . 6
N2 N2 N3 47(2) 13 13
N3 N2 N3 47(6) . 13
N2 N2 N3 137(2) 11 13
C21 N2 N3 140(6) . 13
N2 N2 N3 97(5) 6 13
N4 N3 N3 89(6) . 13
N4 N3 N2 171(4) . .
N3 N3 N2 86(5) 13 .
N4 N3 N4 48(7) . 13
N3 N3 N4 42(3) 13 13
N2 N3 N4 128(6) . 13
N4 N3 N2 136(6) . 13
N3 N3 N2 47(2) 13 13
N2 N3 N2 39(5) . 13
N4 N3 N2 88(4) 13 13
N3 N4 N4 91(6) . 13
N3 N4 N3 49(6) . 13
N4 N4 N3 42(3) 13 13
C6 C1 C2 118.4(7) . .
C6 C1 C1 118.4(8) . 7
C2 C1 C1 123.2(8) . 7
C3 C2 C1 121.6(8) . .
C3 C2 C8 114.8(9) . .
C1 C2 C8 123.1(8) . .
C4 C3 C2 119.5(8) . .
C3 C4 C5 118.9(7) . .
C3 C4 C7 120.8(7) . .
C5 C4 C7 120.2(7) . .
C4 C5 C6 121.7(9) . .
C1 C6 C5 119.5(8) . .
C1 C6 C8A 126.4(9) . .
C5 C6 C8A 113.7(10) . .
O1 C7 O2 128.4(5) . .
O1 C7 C4 114.4(6) . .
O2 C7 C4 117.2(6) . .
F3 C8 F2 102.6(11) . .
F3 C8 F1 101.8(11) . .
F2 C8 F1 101.3(11) . .
F3 C8 C2 118.8(11) . .
F2 C8 C2 115.0(11) . .
F1 C8 C2 114.9(11) . .
F1A C8A F2A 100.1(12) . .
F1A C8A F3A 100.1(12) . .
F2A C8A F3A 99.8(12) . .
F1A C8A C6 118.0(13) . .
F2A C8A C6 117.0(13) . .
F3A C8A C6 118.4(13) . .
O3 C9 O3 134.6(15) . 3_655
O3 C9 C10 112.7(8) . .
O3 C9 C10 112.7(8) 3_655 .
C11 C10 C11 120.3(6) 3_655 .
C11 C10 C9 119.8(3) 3_655 .
C11 C10 C9 119.8(3) . .
C12 C11 C10 119.7(5) . .
C11 C12 C13 120.4(5) . .
C11 C12 N1 119.8(9) . .
C13 C12 N1 119.8(9) . .
C12 C13 C12 119.5(6) . 3_655
C12 C13 C13 120.3(3) . 9_656
C12 C13 C13 120.3(3) 3_655 9_656
O4 C14 O4 131.5(11) 11 .
O4 C14 C15 114.3(5) 11 .
O4 C14 C15 114.3(5) . .
C16 C15 C16 120.3(6) 5 .
C16 C15 C14 119.8(3) 5 .
C16 C15 C14 119.8(3) . .
C15 C16 C17 119.8(5) . .
C18 C17 C16 119.7(4) . .
C17 C18 C17 120.5(6) . 5
C17 C18 C19 119.8(3) . .
C17 C18 C19 119.8(3) 5 .
C20 C19 C20 120.0(5) 5 .
C20 C19 C18 120.0(2) 5 .
C20 C19 C18 120.0(2) . .
C19 C20 C20 120.0(2) . 6
C19 C20 C21 120.8(8) . .
C20 C20 C21 119.1(7) 6 .
N2 C21 N2 57(3) 11 .
N2 C21 C20 103(4) 11 .
N2 C21 C20 103(4) . .
C12 N1 N1 119.9(8) . 11_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O6 2.135(4) 3_655
Zr1 O6 2.135(4) .
Zr1 O5 2.138(4) 5
Zr1 O5 2.138(4) .
Zr1 O3 2.194(7) .
Zr1 O4 2.207(6) .
Zr1 O1 2.223(4) 14
Zr1 O1 2.223(4) .
Zr1 Zr1 3.4905(12) 3_655
Zr1 Zr1 3.4923(12) 11
Zr1 Zr2 3.5040(6) .
Zr1 Zr2 3.5041(6) 9_655
Zr2 O5 2.137(6) 13_655
Zr2 O5 2.137(6) .
Zr2 O6 2.138(6) .
Zr2 O6 2.138(6) 11
Zr2 O2 2.224(4) 13_655
Zr2 O2 2.224(4) 11
Zr2 O2 2.224(4) 6_655
Zr2 O2 2.224(4) .
Zr2 Zr1 3.5040(6) 11
Zr2 Zr1 3.5040(6) 9_655
Zr2 Zr1 3.5040(6) 3_655
F1 C8 1.418(15) .
F1A C8A 1.409(16) .
F2 C8 1.404(14) .
F2A C8A 1.412(16) .
F3 C8 1.377(14) .
F3A C8A 1.413(16) .
O1 C7 1.291(8) .
O2 C7 1.293(8) .
O3 C9 1.404(11) .
O4 C14 1.274(10) .
O5 Zr1 2.138(4) 11
O6 Zr1 2.135(4) 3_655
N2 N2 1.09(13) 13
N2 N3 1.262(5) .
N2 N2 1.32(6) 11
N2 C21 1.396(5) .
N2 N2 1.72(9) 6
N2 N3 1.72(6) 13
N3 N4 1.114(5) .
N3 N3 1.26(15) 13
N3 N4 1.67(8) 13
N3 N2 1.72(6) 13
N4 N4 1.24(17) 13
N4 N3 1.67(8) 13
C1 C6 1.364(12) .
C1 C2 1.385(11) .
C1 C1 1.515(15) 7
C2 C3 1.381(10) .
C2 C8 1.505(9) .
C3 C4 1.366(11) .
C4 C5 1.368(11) .
C4 C7 1.498(8) .
C5 C6 1.387(11) .
C6 C8A 1.504(9) .
C9 O3 1.404(11) 3_655
C9 C10 1.47(2) .
C10 C11 1.394(6) 3_655
C10 C11 1.394(6) .
C11 C12 1.392(7) .
C12 C13 1.396(6) .
C12 N1 1.399(10) .
C13 C12 1.396(6) 3_655
C13 C13 1.49(2) 9_656
C14 O4 1.274(10) 11
C14 C15 1.488(9) .
C15 C16 1.389(6) 5
C15 C16 1.389(6) .
C16 C17 1.398(7) .
C17 C18 1.388(6) .
C18 C17 1.388(6) 5
C18 C19 1.486(8) .
C19 C20 1.393(5) 5
C19 C20 1.393(5) .
C20 C20 1.394(8) 6
C20 C21 1.505(10) .
C21 N2 1.396(5) 11
N1 N1 1.50(4) 11_556
