#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:05:20 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/24/7122473.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_7122473
loop_
_publ_author_name
'Chen, Cheng-Xia'
'Qiu, Qian-Feng'
'Pan, Mei'
'Cao, Chen-Chen'
'Zhu, Neng-Xiu'
'Wang, Hai-Ping'
'Jiang, Ji-Jun'
'Wei, Zhang-Wen'
'Su, Cheng-Yong'
_publ_section_title
;
 Tunability of fluorescent metal-organic frameworks through dynamic spacer
 installation with multivariate fluorophores.
;
_journal_issue                   97
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13666
_journal_page_last               13669
_journal_paper_doi               10.1039/c8cc07441k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C80 H32 F24 O34 Zr6'
_chemical_formula_sum            'C80 H32 F24 O34 Zr6'
_chemical_formula_weight         2540.37
_chemical_name_common            LIFM-51
_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
_audit_update_record
;
2018-07-30 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.3839(2)
_cell_length_b                   24.3839(2)
_cell_length_c                   14.8719(5)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.1790
_cell_measurement_theta_min      4.0430
_cell_volume                     8842.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16635
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.254
_diffrn_reflns_theta_max         65.254
_diffrn_reflns_theta_min         3.481
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       Block
_exptl_crystal_F_000             2480
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      65.308
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0968
_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)+(0.1563P)²+59.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3110
_reflns_number_total             4091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07441k2.cif
_cod_data_source_block           LIFM-51
_cod_depositor_comments
'Adding full bibliography for 7122472--7122473.cif.'
_cod_database_code               7122473
_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 0.42768(4) 0.0000 0.11831(8) 0.0478(4) Uani 1 2 d S TU P . .
Zr2 Zr 0.5000 0.10036(4) 0.0000 0.0290(4) Uani 1 4 d S T P . .
F1 F 0.3773(6) 0.3273(5) 0.0605(10) 0.225(7) Uani 0.719(7) 1 d D U P A 1
F2 F 0.2942(6) 0.3375(6) 0.0748(11) 0.242(7) Uani 0.719(7) 1 d D U P A 1
F3 F 0.3463(7) 0.3651(4) 0.1724(10) 0.226(6) Uani 0.719(7) 1 d D U P A 1
F1A F 0.2068(6) 0.1795(13) 0.3239(17) 0.201(9) Uani 0.281(7) 1 d D U P A 2
F2A F 0.2548(12) 0.2201(10) 0.4160(13) 0.195(9) Uani 0.281(7) 1 d D U P A 2
F3A F 0.2699(12) 0.1399(9) 0.3868(17) 0.190(9) Uani 0.281(7) 1 d D U P A 2
O1 O 0.4451(2) 0.1478(2) 0.0885(5) 0.0533(16) Uani 1 1 d . . . . .
O2 O 0.3980(3) 0.0834(3) 0.1658(6) 0.091(3) Uani 1 1 d . . . . .
O3 O 0.4297(8) 0.0000 0.2653(10) 0.130(4) Uani 1 2 d DS TU P . .
O5 O 0.5000 0.0490(4) 0.1173(9) 0.086(4) Uani 1 2 d S T P . .
O6 O 0.4278(5) 0.0492(4) 0.0000 0.075(3) Uani 1 2 d S T P . .
O7 O 0.3373(4) 0.0000 0.1075(10) 0.092(3) Uani 1 2 d S TU P . .
C1 C 0.2974(3) 0.2552(3) 0.2348(6) 0.137(4) Uani 1 1 d D U . . .
C2 C 0.3343(3) 0.2675(3) 0.1662(6) 0.132(3) Uani 1 1 d D U . . .
H2 H 0.3349 0.3031 0.1401 0.158 Uiso 0.281(7) 1 calc R U P A 2
C3 C 0.3706(3) 0.2271(3) 0.1362(5) 0.116(3) Uani 1 1 d D U . . .
H3 H 0.3959 0.2352 0.0895 0.140 Uiso 1 1 calc R U . . .
C4 C 0.3696(3) 0.1752(3) 0.1743(6) 0.113(3) Uani 1 1 d D U . . .
C5 C 0.3331(4) 0.1631(3) 0.2423(7) 0.136(4) Uani 1 1 d D U . . .
H5 H 0.3328 0.1276 0.2684 0.163 Uiso 1 1 calc R U . . .
C6 C 0.2964(4) 0.2033(4) 0.2730(7) 0.151(4) Uani 1 1 d D U . . .
H6 H 0.2710 0.1950 0.3196 0.181 Uiso 0.719(7) 1 calc R U P A 1
C7 C 0.4079(4) 0.1323(4) 0.1424(7) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.3379(5) 0.3226(4) 0.1211(8) 0.174(5) Uani 0.719(7) 1 d D U P A 1
C9 C 0.4253(8) 0.0000 0.3503(11) 0.140(4) Uani 0.5 2 d DS TU P . .
C10 C 0.46913(17) 0.0000 0.4211(3) 0.153(5) Uani 0.5 2 d DS TU P . .
C11 C 0.48459(11) -0.04943(15) 0.4606(2) 0.164(5) Uani 0.5 1 d D U P . .
C12 C 0.46924(2) -0.0990(3) 0.4212(3) 0.171(5) Uani 0.5 1 d D U P . .
H12 H 0.4482(2) -0.0990(8) 0.3674(5) 0.205 Uiso 0.5 1 d D U P . .
C13 C 0.48448(18) -0.1486(3) 0.4606(3) 0.176(6) Uani 0.5 1 d D U P . .
H13 H 0.4740(4) -0.1823(5) 0.4334(9) 0.211 Uiso 0.5 1 d D U P . .
C8A C 0.2579(6) 0.1871(6) 0.3472(10) 0.173(6) Uani 0.281(7) 1 d D U P A 2
O4 O 0.3782(15) -0.021(3) 0.3628(19) 0.24(4) Uani 0.25 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'
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 68.2(4) . 3_655
O5 Zr1 O6 108.0(5) . 5
O5 Zr1 O6 71.2(4) 3_655 5
O5 Zr1 O6 71.2(4) . .
O5 Zr1 O6 108.0(5) 3_655 .
O6 Zr1 O6 68.6(4) 5 .
O5 Zr1 O3 89.4(5) . .
O5 Zr1 O3 89.4(5) 3_655 .
O6 Zr1 O3 145.7(2) 5 .
O6 Zr1 O3 145.7(2) . .
O5 Zr1 O7 145.6(2) . .
O5 Zr1 O7 145.6(2) 3_655 .
O6 Zr1 O7 86.6(4) 5 .
O6 Zr1 O7 86.6(4) . .
O3 Zr1 O7 95.4(6) . .
O5 Zr1 O2 76.4(3) . .
O5 Zr1 O2 140.2(3) 3_655 .
O6 Zr1 O2 139.6(3) 5 .
O6 Zr1 O2 75.7(3) . .
O3 Zr1 O2 72.3(3) . .
O7 Zr1 O2 72.8(3) . .
O5 Zr1 O2 140.2(3) . 14
O5 Zr1 O2 76.4(3) 3_655 14
O6 Zr1 O2 75.7(3) 5 14
O6 Zr1 O2 139.6(3) . 14
O3 Zr1 O2 72.3(3) . 14
O7 Zr1 O2 72.8(3) . 14
O2 Zr1 O2 127.1(4) . 14
O5 Zr1 Zr2 88.3(3) . 9_655
O5 Zr1 Zr2 35.4(3) 3_655 9_655
O6 Zr1 Zr2 35.7(2) 5 9_655
O6 Zr1 Zr2 88.7(3) . 9_655
O3 Zr1 Zr2 119.5(3) . 9_655
O7 Zr1 Zr2 117.8(2) . 9_655
O2 Zr1 Zr2 160.94(18) . 9_655
O2 Zr1 Zr2 71.96(18) 14 9_655
O5 Zr1 Zr2 35.4(3) . .
O5 Zr1 Zr2 88.3(3) 3_655 .
O6 Zr1 Zr2 88.7(3) 5 .
O6 Zr1 Zr2 35.7(2) . .
O3 Zr1 Zr2 119.5(3) . .
O7 Zr1 Zr2 117.8(2) . .
O2 Zr1 Zr2 71.96(18) . .
O2 Zr1 Zr2 160.94(18) 14 .
Zr2 Zr1 Zr2 88.98(3) 9_655 .
O5 Zr1 Zr1 89.6(4) . 11
O5 Zr1 Zr1 89.6(4) 3_655 11
O6 Zr1 Zr1 34.3(2) 5 11
O6 Zr1 Zr1 34.3(2) . 11
O3 Zr1 Zr1 178.7(5) . 11
O7 Zr1 Zr1 85.8(4) . 11
O2 Zr1 Zr1 108.1(2) . 11
O2 Zr1 Zr1 108.1(2) 14 11
Zr2 Zr1 Zr1 59.74(2) 9_655 11
Zr2 Zr1 Zr1 59.74(2) . 11
O5 Zr1 Zr1 34.1(2) . 3_655
O5 Zr1 Zr1 34.1(2) 3_655 3_655
O6 Zr1 Zr1 89.9(3) 5 3_655
O6 Zr1 Zr1 89.9(3) . 3_655
O3 Zr1 Zr1 88.7(5) . 3_655
O7 Zr1 Zr1 175.8(4) . 3_655
O2 Zr1 Zr1 108.6(2) . 3_655
O2 Zr1 Zr1 108.6(2) 14 3_655
Zr2 Zr1 Zr1 59.669(19) 9_655 3_655
Zr2 Zr1 Zr1 59.669(19) . 3_655
Zr1 Zr1 Zr1 90.0 11 3_655
O5 Zr2 O5 108.6(7) . 11
O5 Zr2 O6 70.3(2) . .
O5 Zr2 O6 70.3(2) 11 .
O5 Zr2 O6 70.3(2) . 13_655
O5 Zr2 O6 70.3(2) 11 13_655
O6 Zr2 O6 109.4(6) . 13_655
O5 Zr2 O1 79.7(3) . .
O5 Zr2 O1 142.28(17) 11 .
O6 Zr2 O1 78.9(3) . .
O6 Zr2 O1 142.99(19) 13_655 .
O5 Zr2 O1 79.7(3) . 13_655
O5 Zr2 O1 142.28(17) 11 13_655
O6 Zr2 O1 142.99(19) . 13_655
O6 Zr2 O1 78.9(3) 13_655 13_655
O1 Zr2 O1 74.7(3) . 13_655
O5 Zr2 O1 142.28(17) . 11
O5 Zr2 O1 79.7(3) 11 11
O6 Zr2 O1 78.9(3) . 11
O6 Zr2 O1 142.99(19) 13_655 11
O1 Zr2 O1 73.3(4) . 11
O1 Zr2 O1 116.7(3) 13_655 11
O5 Zr2 O1 142.28(17) . 6_655
O5 Zr2 O1 79.7(3) 11 6_655
O6 Zr2 O1 142.99(19) . 6_655
O6 Zr2 O1 78.9(3) 13_655 6_655
O1 Zr2 O1 116.7(3) . 6_655
O1 Zr2 O1 73.3(4) 13_655 6_655
O1 Zr2 O1 74.7(3) 11 6_655
O5 Zr2 Zr1 90.0(3) . 11
O5 Zr2 Zr1 35.10(17) 11 11
O6 Zr2 Zr1 35.20(16) . 11
O6 Zr2 Zr1 90.4(3) 13_655 11
O1 Zr2 Zr1 111.22(15) . 11
O1 Zr2 Zr1 167.15(16) 13_655 11
O1 Zr2 Zr1 76.14(15) 11 11
O1 Zr2 Zr1 111.92(18) 6_655 11
O5 Zr2 Zr1 90.0(3) . 9_655
O5 Zr2 Zr1 35.10(17) 11 9_655
O6 Zr2 Zr1 90.4(3) . 9_655
O6 Zr2 Zr1 35.20(16) 13_655 9_655
O1 Zr2 Zr1 167.15(15) . 9_655
O1 Zr2 Zr1 111.22(15) 13_655 9_655
O1 Zr2 Zr1 111.92(18) 11 9_655
O1 Zr2 Zr1 76.14(15) 6_655 9_655
Zr1 Zr2 Zr1 60.66(4) 11 9_655
O5 Zr2 Zr1 35.10(17) . 3_655
O5 Zr2 Zr1 90.0(3) 11 3_655
O6 Zr2 Zr1 90.4(3) . 3_655
O6 Zr2 Zr1 35.20(16) 13_655 3_655
O1 Zr2 Zr1 111.92(18) . 3_655
O1 Zr2 Zr1 76.14(15) 13_655 3_655
O1 Zr2 Zr1 167.15(15) 11 3_655
O1 Zr2 Zr1 111.22(15) 6_655 3_655
Zr1 Zr2 Zr1 91.02(3) 11 3_655
Zr1 Zr2 Zr1 60.51(4) 9_655 3_655
O5 Zr2 Zr1 35.10(17) . .
O5 Zr2 Zr1 90.0(3) 11 .
O6 Zr2 Zr1 35.20(16) . .
O6 Zr2 Zr1 90.4(3) 13_655 .
O1 Zr2 Zr1 76.14(15) . .
O1 Zr2 Zr1 111.92(18) 13_655 .
O1 Zr2 Zr1 111.22(15) 11 .
O1 Zr2 Zr1 167.15(16) 6_655 .
Zr1 Zr2 Zr1 60.51(4) 11 .
Zr1 Zr2 Zr1 91.02(3) 9_655 .
Zr1 Zr2 Zr1 60.66(4) 3_655 .
C7 O1 Zr2 131.0(5) . .
C7 O2 Zr1 134.2(6) . .
C9 O3 C9 0.0(18) 14 .
C9 O3 Zr1 173.9(16) 14 .
C9 O3 Zr1 173.9(16) . .
Zr1 O5 Zr1 111.8(4) 3_655 .
Zr1 O5 Zr2 109.5(4) 3_655 .
Zr1 O5 Zr2 109.5(4) . .
Zr1 O6 Zr1 111.4(4) 11 .
Zr1 O6 Zr2 109.0(4) 11 .
Zr1 O6 Zr2 109.0(4) . .
C6 C1 C2 120.5(5) . .
C6 C1 C1 118.8(7) . 7
C2 C1 C1 120.6(7) . 7
C1 C2 C3 119.4(5) . .
C1 C2 C8 123.7(6) . .
C3 C2 C8 116.9(6) . .
C4 C3 C2 120.2(5) . .
C5 C4 C3 120.3(5) . .
C5 C4 C7 119.4(7) . .
C3 C4 C7 120.3(7) . .
C4 C5 C6 120.1(5) . .
C1 C6 C5 119.5(5) . .
C1 C6 C8A 123.4(7) . .
C5 C6 C8A 117.1(7) . .
O2 C7 O1 126.3(8) . .
O2 C7 C4 117.2(8) . .
O1 C7 C4 116.3(8) . .
F3 C8 F2 102.4(10) . .
F3 C8 F1 102.5(10) . .
F2 C8 F1 101.9(10) . .
F3 C8 C2 117.3(8) . .
F2 C8 C2 115.7(9) . .
F1 C8 C2 115.0(8) . .
C9 C9 O3 0(10) 14 .
C9 C9 O4 0(10) 14 14
O3 C9 O4 102.9(11) . 14
C9 C9 O4 0(10) 14 .
O3 C9 O4 102.9(11) . .
O4 C9 O4 47(7) 14 .
C9 C9 C10 0(10) 14 14
O3 C9 C10 130(2) . 14
O4 C9 C10 123(2) 14 14
O4 C9 C10 123(2) . 14
C9 C9 C10 0(10) 14 .
O3 C9 C10 130(2) . .
O4 C9 C10 123(2) 14 .
O4 C9 C10 123(2) . .
C10 C9 C10 0.0(3) 14 .
C10 C10 C11 0(10) 14 14
C10 C10 C11 0(10) 14 .
C11 C10 C11 119.9(5) 14 .
C10 C10 C9 0(10) 14 14
C11 C10 C9 119.3(2) 14 14
C11 C10 C9 119.3(2) . 14
C10 C10 C9 0(10) 14 .
C11 C10 C9 119.3(2) 14 .
C11 C10 C9 119.3(2) . .
C9 C10 C9 0.0(8) 14 .
C10 C10 C10 0(10) 14 3_655
C11 C10 C10 74.30(14) 14 3_655
C11 C10 C10 74.30(14) . 3_655
C9 C10 C10 135.4(9) 14 3_655
C9 C10 C10 135.4(9) . 3_655
C10 C10 C11 0(10) 14 3_655
C11 C10 C11 24.38(18) 14 3_655
C11 C10 C11 106.2(4) . 3_655
C9 C10 C11 133.9(3) 14 3_655
C9 C10 C11 133.9(3) . 3_655
C10 C10 C11 49.92(18) 3_655 3_655
C10 C10 C11 0(10) 14 13_655
C11 C10 C11 106.2(4) 14 13_655
C11 C10 C11 24.38(18) . 13_655
C9 C10 C11 133.9(3) 14 13_655
C9 C10 C11 133.9(3) . 13_655
C10 C10 C11 49.92(18) 3_655 13_655
C11 C10 C11 86.9(3) 3_655 13_655
C11 C11 C11 90.000(2) 13_655 11_556
C11 C11 C10 105.70(14) 13_655 .
C11 C11 C10 114.94(19) 11_556 .
C11 C11 C10 105.70(14) 13_655 14
C11 C11 C10 114.94(19) 11_556 14
C10 C11 C10 0.0(5) . 14
C11 C11 C11 57.34(15) 13_655 6_656
C11 C11 C11 32.66(15) 11_556 6_656
C10 C11 C11 120.1(2) . 6_656
C10 C11 C11 120.1(2) 14 6_656
C11 C11 C12 105.57(11) 13_655 .
C11 C11 C12 114.8(2) 11_556 .
C10 C11 C12 120.0(4) . .
C10 C11 C12 120.0(4) 14 .
C11 C11 C12 119.9(3) 6_656 .
C11 C11 C10 49.92(18) 13_655 3_655
C11 C11 C10 109.59(18) 11_556 3_655
C10 C11 C10 55.8(3) . 3_655
C10 C11 C10 55.8(3) 14 3_655
C11 C11 C10 86.3(3) 6_656 3_655
C12 C11 C10 128.9(2) . 3_655
C11 C11 C12 50.03(18) 13_655 13_655
C11 C11 C12 109.51(19) 11_556 13_655
C10 C11 C12 129.0(3) . 13_655
C10 C11 C12 129.0(3) 14 13_655
C11 C11 C12 86.3(3) 6_656 13_655
C12 C11 C12 55.5(2) . 13_655
C10 C11 C12 87.1(2) 3_655 13_655
C13 C12 C11 120.3(4) . .
C13 C12 C12 74.54(19) . 13_655
C11 C12 C12 74.43(11) . 13_655
C13 C12 C11 106.7(3) . 13_655
C11 C12 C11 24.40(19) . 13_655
C12 C12 C11 50.03(17) 13_655 13_655
C13 C12 C13 24.6(3) . 13_655
C11 C12 C13 106.6(3) . 13_655
C12 C12 C13 50.0(2) 13_655 13_655
C11 C12 C13 87.18(19) 13_655 13_655
C13 C13 C13 89.999(3) 13_655 11_556
C13 C13 C12 105.46(19) 13_655 .
C13 C13 C12 114.8(2) 11_556 .
C13 C13 C13 57.2(4) 13_655 6_656
C13 C13 C13 32.8(4) 11_556 6_656
C12 C13 C13 119.8(2) . 6_656
C13 C13 C12 50.0(2) 13_655 13_655
C13 C13 C12 109.49(19) 11_556 13_655
C12 C13 C12 55.5(2) . 13_655
C13 C13 C12 86.1(4) 6_656 13_655
F2A C8A F1A 104.0(11) . .
F2A C8A F3A 101.5(11) . .
F1A C8A F3A 101.8(11) . .
F2A C8A C6 116.8(10) . .
F1A C8A C6 116.0(10) . .
F3A C8A C6 114.6(9) . .
O4 O4 C9 66(4) 14 .
O4 O4 C9 66(4) 14 14
C9 O4 C9 0(2) . 14
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.129(6) .
Zr1 O5 2.129(6) 3_655
Zr1 O6 2.130(6) 5
Zr1 O6 2.130(6) .
Zr1 O3 2.187(15) .
Zr1 O7 2.210(10) .
Zr1 O2 2.272(6) .
Zr1 O2 2.272(6) 14
Zr1 Zr2 3.4920(10) 9_655
Zr1 Zr2 3.4920(10) .
Zr1 Zr1 3.519(2) 11
Zr1 Zr1 3.527(2) 3_655
Zr2 O5 2.148(11) .
Zr2 O5 2.148(11) 11
Zr2 O6 2.158(9) .
Zr2 O6 2.158(9) 13_655
Zr2 O1 2.204(6) .
Zr2 O1 2.204(6) 13_655
Zr2 O1 2.204(6) 11
Zr2 O1 2.204(6) 6_655
Zr2 Zr1 3.4920(10) 11
Zr2 Zr1 3.4920(10) 9_655
Zr2 Zr1 3.4920(10) 3_655
F1 C8 1.322(9) .
F2 C8 1.318(9) .
F3 C8 1.303(9) .
F1A C8A 1.306(9) .
F2A C8A 1.304(9) .
F3A C8A 1.326(9) .
O1 C7 1.268(12) .
O2 C7 1.266(12) .
O3 C9 1.268(10) 14
O3 C9 1.268(10) .
O5 Zr1 2.129(6) 3_655
O6 Zr1 2.130(6) 11
C1 C6 1.389(7) .
C1 C2 1.394(7) .
C1 C1 1.522(13) 7
C2 C3 1.397(7) .
C2 C8 1.504(8) .
C3 C4 1.386(7) .
C4 C5 1.380(7) .
C4 C7 1.480(10) .
C5 C6 1.403(7) .
C6 C8A 1.501(9) .
C9 C9 0.00(3) 14
C9 O4 1.269(10) 14
C9 O4 1.269(10) .
C9 C10 1.501(10) 14
C9 C10 1.501(10) .
C10 C10 0.000(12) 14
C10 C11 1.393(5) 14
C10 C11 1.393(5) .
C10 C9 1.501(10) 14
C10 C10 1.505(8) 3_655
C10 C11 1.753(4) 3_655
C10 C11 1.753(4) 13_655
C11 C11 0.752(5) 13_655
C11 C11 1.173(7) 11_556
C11 C10 1.393(5) 14
C11 C11 1.393(8) 6_656
C11 C12 1.395(7) .
C11 C10 1.753(4) 3_655
C11 C12 1.753(5) 13_655
C12 C13 1.394(7) .
C12 C12 1.5002(10) 13_655
C12 C11 1.753(5) 13_655
C12 C13 1.755(6) 13_655
C13 C13 0.757(9) 13_655
C13 C13 1.172(9) 11_556
C13 C13 1.396(8) 6_656
C13 C12 1.755(6) 13_655
O4 O4 1.02(14) 14
O4 C9 1.269(10) 14
