#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:42:51 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128167.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_4128167
loop_
_publ_author_name
'Cao, Chen-Chen'
'Chen, Cheng-Xia'
'Wei, Zhang-Wen'
'Qiu, Qian-Feng'
'Zhu, Neng-Xiu'
'Xiong, Yang-Yang'
'Jiang, Ji-Jun'
'Wang, Dawei'
'Su, Cheng-Yong'
_publ_section_title
;
 Catalysis through Dynamic Spacer Installation of Multivariate
 Functionalities in Metal-Organic Frameworks.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2589
_journal_page_last               2593
_journal_paper_doi               10.1021/jacs.8b12372
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C96 H43 F24 N3 O32 Zr6'
_chemical_formula_sum            'C96 H43 F24 N3 O32 Zr6'
_chemical_formula_weight         2753.65
_chemical_name_common            LIFM-80
_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                   23.0470(12)
_cell_length_b                   23.0470(12)
_cell_length_c                   18.6989(15)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.4760
_cell_measurement_theta_min      4.2750
_cell_volume                     9932.2(11)
_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 0.983
_diffrn_measured_fraction_theta_max 0.952
_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  0.1336
_diffrn_reflns_av_unetI/netI     0.1270
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16243
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.242
_diffrn_reflns_theta_min         3.836
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53267
_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            Colorless
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_description       Block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1173
_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)+(0.1200P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2937
_refine_ls_wR_factor_ref         0.3377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2290
_reflns_number_total             5157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-80-solved.cif
_cod_data_source_block           LIFM-80
_cod_original_cell_volume        9932.2(13)
_cod_database_code               4128167
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_oxdiff_exptl_absorpt_empirical_full_max 1.634
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
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 0.07541(5) 0.5000 0.40702(6) 0.0660(5) Uani 1 2 d S TU P . .
Zr2 Zr 0.0000 0.39127(10) 0.5000 0.0739(6) Uani 1 4 d S TU P . .
F1 F 0.2769(14) 0.3567(13) 0.2060(17) 0.402(11) Uani 0.444(7) 1 d D U P A 1
F2A F 0.1150(13) 0.1561(11) 0.4054(16) 0.399(11) Uani 0.556(7) 1 d D U P A 2
F3 F 0.2152(11) 0.3206(19) 0.1300(10) 0.393(11) Uani 0.444(7) 1 d D U P A 1
F3A F 0.2078(11) 0.1450(10) 0.3938(17) 0.401(10) Uani 0.556(7) 1 d D U P A 2
O1 O 0.1131(4) 0.4231(5) 0.3591(4) 0.125(3) Uani 1 1 d D U . . .
O2 O 0.0565(4) 0.3388(5) 0.4291(5) 0.155(4) Uani 1 1 d D U . . .
O3 O 0.0490(5) 0.5000 0.2934(5) 0.108(4) Uani 1 2 d S TU P . .
O4 O 0.1671(4) 0.5000 0.4388(6) 0.106(4) Uani 1 2 d S TU P . .
O5 O 0.0752(6) 0.4446(7) 0.5000 0.112(4) Uani 1 2 d S TU P . .
O6 O 0.0000 0.4458(6) 0.4095(7) 0.094(3) Uani 1 2 d S TU P . .
N1 N -0.0523(3) 0.5000 0.0757(5) 0.179(9) Uani 0.5 2 d DS TU P B 2
C1 C 0.2008(5) 0.2376(5) 0.2745(6) 0.336(7) Uani 1 1 d D U . . .
C2 C 0.1645(6) 0.2220(5) 0.3304(6) 0.334(6) Uani 1 1 d D U . . .
H2 H 0.1625 0.1828 0.3458 0.400 Uiso 0.444(7) 1 calc R U P A 1
C3 C 0.1307(4) 0.2646(5) 0.3639(5) 0.308(6) Uani 1 1 d D U . . .
H3 H 0.1058 0.2542 0.4023 0.369 Uiso 1 1 calc R U . . .
C4 C 0.1337(4) 0.3218(5) 0.3413(6) 0.281(5) Uani 1 1 d D U . . .
C5 C 0.1701(5) 0.3375(5) 0.2855(6) 0.310(6) Uani 1 1 d D U . . .
H5 H 0.1720 0.3768 0.2704 0.372 Uiso 1 1 calc R U . . .
C6 C 0.2040(6) 0.2953(6) 0.2515(6) 0.335(6) Uani 1 1 d D U . . .
H6 H 0.2289 0.3058 0.2132 0.402 Uiso 0.556(7) 1 calc R U P A 2
C7 C 0.0968(4) 0.3657(6) 0.3790(6) 0.218(5) Uani 1 1 d D U . . .
C8 C 0.2442(8) 0.3104(8) 0.1906(9) 0.357(8) Uani 0.444(7) 1 d D U P A 1
C8A C 0.1591(8) 0.1605(6) 0.3582(9) 0.358(7) Uani 0.556(7) 1 d D U P A 2
C9 C 0.0000 0.5000 0.2667(6) 0.166(8) Uani 1 4 d DS TU P . .
C10 C 0.0000 0.5000 0.1872(4) 0.171(8) Uani 1 4 d DS TU P . .
C11 C 0.05236(16) 0.5000 0.1501(4) 0.177(7) Uani 1 2 d DS TU P . .
H11 H 0.0881(4) 0.5000 0.1754(9) 0.212 Uiso 1 2 d DS U P . .
C12 C 0.0523(3) 0.5000 0.0757(5) 0.178(8) Uani 0.5 2 d DS TU P B 1
H12 H 0.0880(4) 0.5000 0.0503(9) 0.213 Uiso 0.5 2 d DS U P C 1
C13 C 0.0000 0.5000 0.0395(2) 0.179(8) Uani 1 4 d DS TU P . .
C14 C 0.1886(6) 0.5000 0.5000 0.146(7) Uani 1 4 d DS TU P . .
C15 C 0.2537(5) 0.5000 0.5000 0.164(7) Uani 1 4 d DS TU P . .
C16 C 0.2839(5) 0.5000 0.4355(2) 0.187(6) Uani 1 2 d DS TU P . .
H16 H 0.2633 0.5000 0.3915 0.224 Uiso 1 2 calc R U P . .
C17 C 0.3444(4) 0.5000 0.4355(2) 0.207(7) Uani 1 2 d DS TU P . .
H17 H 0.3650 0.5000 0.3915 0.249 Uiso 1 2 calc DR U P . .
C18 C 0.3747(4) 0.5000 0.5000 0.216(8) Uani 1 4 d DS TU P . .
C19 C 0.43992(18) 0.5000 0.5000 0.220(8) Uani 1 4 d DS TU P F .
F1A F 0.1507(16) 0.1215(7) 0.3069(12) 0.394(11) Uani 0.556(7) 1 d D U P A 2
F2 F 0.2815(13) 0.2666(13) 0.1769(17) 0.392(11) Uani 0.444(7) 1 d D U P A 1
C20A C 0.46971(19) 0.5000 0.4354(2) 0.219(9) Uani 0.3333 2 d DS TU P . .
H20A H 0.4531(4) 0.5000 0.3901(3) 0.263 Uiso 0.25 2 d DS U P D 2
C20 C 0.46861(19) 0.54844(19) 0.4694(3) 0.223(9) Uani 0.3333 1 d D U P F .
H20 H 0.4487(7) 0.5797(4) 0.4497(6) 0.268 Uiso 0.25 1 d D U P E 2
N2 N 0.4367(8) 0.5985(6) 0.4379(7) 0.242(13) Uani 0.0833 1 d D U P F 1
H2A H 0.4202 0.6243 0.4660 0.290 Uiso 0.0833 1 calc R U P F 1
H2B H 0.4343 0.6022 0.3911 0.290 Uiso 0.0833 1 calc R U P F 1
N2A N 0.4370(8) 0.5000 0.3654(7) 0.222(13) Uani 0.0833 2 d DS TU P G 1
H2A2 H 0.4395(4) 0.5322(7) 0.3403(8) 0.266 Uiso 0.0833 1 d D U P H 1
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'
Zr Zr -0.1862 2.2449 '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'
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 71.4(6) 3_565 .
O6 Zr1 O5 68.6(4) 3_565 5_566
O6 Zr1 O5 109.0(5) . 5_566
O6 Zr1 O5 109.0(5) 3_565 .
O6 Zr1 O5 68.6(4) . .
O5 Zr1 O5 72.6(6) 5_566 .
O6 Zr1 O1 144.3(4) 3_565 .
O6 Zr1 O1 81.8(4) . .
O5 Zr1 O1 144.9(4) 5_566 .
O5 Zr1 O1 81.4(4) . .
O6 Zr1 O1 81.8(4) 3_565 14_565
O6 Zr1 O1 144.3(4) . 14_565
O5 Zr1 O1 81.4(4) 5_566 14_565
O5 Zr1 O1 144.9(4) . 14_565
O1 Zr1 O1 109.7(6) . 14_565
O6 Zr1 O4 140.9(3) 3_565 .
O6 Zr1 O4 140.8(3) . .
O5 Zr1 O4 77.5(4) 5_566 .
O5 Zr1 O4 77.5(4) . .
O1 Zr1 O4 74.1(3) . .
O1 Zr1 O4 74.1(3) 14_565 .
O6 Zr1 O3 78.3(4) 3_565 .
O6 Zr1 O3 78.3(4) . .
O5 Zr1 O3 140.7(3) 5_566 .
O5 Zr1 O3 140.7(3) . .
O1 Zr1 O3 73.3(3) . .
O1 Zr1 O3 73.3(3) 14_565 .
O4 Zr1 O3 121.7(4) . .
O6 Zr1 Zr1 35.7(3) 3_565 3_565
O6 Zr1 Zr1 35.7(3) . 3_565
O5 Zr1 Zr1 89.9(4) 5_566 3_565
O5 Zr1 Zr1 89.9(4) . 3_565
O1 Zr1 Zr1 113.6(2) . 3_565
O1 Zr1 Zr1 113.6(2) 14_565 3_565
O4 Zr1 Zr1 164.3(3) . 3_565
O3 Zr1 Zr1 74.0(3) . 3_565
O6 Zr1 Zr1 88.7(3) 3_565 11_556
O6 Zr1 Zr1 88.7(3) . 11_556
O5 Zr1 Zr1 36.3(3) 5_566 11_556
O5 Zr1 Zr1 36.3(3) . 11_556
O1 Zr1 Zr1 114.4(2) . 11_556
O1 Zr1 Zr1 114.4(2) 14_565 11_556
O4 Zr1 Zr1 74.3(3) . 11_556
O3 Zr1 Zr1 164.0(3) . 11_556
Zr1 Zr1 Zr1 90.0 3_565 11_556
O6 Zr1 Zr2 90.2(3) 3_565 .
O6 Zr1 Zr2 34.0(3) . .
O5 Zr1 Zr2 91.3(4) 5_566 .
O5 Zr1 Zr2 34.6(3) . .
O1 Zr1 Zr2 79.6(3) . .
O1 Zr1 Zr2 170.7(3) 14_565 .
O4 Zr1 Zr2 110.03(19) . .
O3 Zr1 Zr2 109.87(19) . .
Zr1 Zr1 Zr2 60.32(2) 3_565 .
Zr1 Zr1 Zr2 60.31(2) 11_556 .
O6 Zr1 Zr2 34.0(3) 3_565 9_566
O6 Zr1 Zr2 90.2(3) . 9_566
O5 Zr1 Zr2 34.6(3) 5_566 9_566
O5 Zr1 Zr2 91.3(4) . 9_566
O1 Zr1 Zr2 170.7(3) . 9_566
O1 Zr1 Zr2 79.6(3) 14_565 9_566
O4 Zr1 Zr2 110.03(19) . 9_566
O3 Zr1 Zr2 109.87(19) . 9_566
Zr1 Zr1 Zr2 60.32(2) 3_565 9_566
Zr1 Zr1 Zr2 60.31(2) 11_556 9_566
Zr2 Zr1 Zr2 91.10(6) . 9_566
O6 Zr2 O6 106.8(8) . 11_556
O6 Zr2 O5 69.8(3) . 13
O6 Zr2 O5 69.8(3) 11_556 13
O6 Zr2 O5 69.8(3) . .
O6 Zr2 O5 69.8(3) 11_556 .
O5 Zr2 O5 109.3(9) 13 .
O6 Zr2 O2 81.1(4) . .
O6 Zr2 O2 143.6(2) 11_556 .
O5 Zr2 O2 142.6(2) 13 .
O5 Zr2 O2 80.6(4) . .
O6 Zr2 O2 81.1(4) . 13
O6 Zr2 O2 143.6(2) 11_556 13
O5 Zr2 O2 80.6(4) 13 13
O5 Zr2 O2 142.6(2) . 13
O2 Zr2 O2 71.9(5) . 13
O6 Zr2 O2 143.6(2) . 11_556
O6 Zr2 O2 81.1(4) 11_556 11_556
O5 Zr2 O2 142.6(2) 13 11_556
O5 Zr2 O2 80.6(4) . 11_556
O2 Zr2 O2 73.4(5) . 11_556
O2 Zr2 O2 113.9(7) 13 11_556
O6 Zr2 O2 143.6(2) . 6_556
O6 Zr2 O2 81.1(4) 11_556 6_556
O5 Zr2 O2 80.6(4) 13 6_556
O5 Zr2 O2 142.6(2) . 6_556
O2 Zr2 O2 113.9(7) . 6_556
O2 Zr2 O2 73.4(5) 13 6_556
O2 Zr2 O2 71.9(5) 11_556 6_556
O6 Zr2 Zr1 88.4(3) . 11_556
O6 Zr2 Zr1 34.59(19) 11_556 11_556
O5 Zr2 Zr1 89.5(4) 13 11_556
O5 Zr2 Zr1 35.2(2) . 11_556
O2 Zr2 Zr1 113.3(3) . 11_556
O2 Zr2 Zr1 167.5(4) 13 11_556
O2 Zr2 Zr1 78.6(3) 11_556 11_556
O2 Zr2 Zr1 112.6(3) 6_556 11_556
O6 Zr2 Zr1 88.4(3) . 9_566
O6 Zr2 Zr1 34.59(19) 11_556 9_566
O5 Zr2 Zr1 35.2(2) 13 9_566
O5 Zr2 Zr1 89.5(4) . 9_566
O2 Zr2 Zr1 167.5(4) . 9_566
O2 Zr2 Zr1 113.3(3) 13 9_566
O2 Zr2 Zr1 112.6(3) 11_556 9_566
O2 Zr2 Zr1 78.6(3) 6_556 9_566
Zr1 Zr2 Zr1 59.35(5) 11_556 9_566
O6 Zr2 Zr1 34.59(19) . 3_565
O6 Zr2 Zr1 88.4(3) 11_556 3_565
O5 Zr2 Zr1 35.2(2) 13 3_565
O5 Zr2 Zr1 89.5(4) . 3_565
O2 Zr2 Zr1 112.6(3) . 3_565
O2 Zr2 Zr1 78.6(3) 13 3_565
O2 Zr2 Zr1 167.5(4) 11_556 3_565
O2 Zr2 Zr1 113.3(3) 6_556 3_565
Zr1 Zr2 Zr1 88.90(6) 11_556 3_565
Zr1 Zr2 Zr1 59.37(5) 9_566 3_565
O6 Zr2 Zr1 34.59(19) . .
O6 Zr2 Zr1 88.4(3) 11_556 .
O5 Zr2 Zr1 89.5(4) 13 .
O5 Zr2 Zr1 35.2(2) . .
O2 Zr2 Zr1 78.6(3) . .
O2 Zr2 Zr1 112.6(3) 13 .
O2 Zr2 Zr1 113.3(3) 11_556 .
O2 Zr2 Zr1 167.5(4) 6_556 .
Zr1 Zr2 Zr1 59.37(5) 11_556 .
Zr1 Zr2 Zr1 88.90(6) 9_566 .
Zr1 Zr2 Zr1 59.35(5) 3_565 .
C7 O1 Zr1 123.1(7) . .
C7 O2 Zr2 121.7(8) . .
C9 O3 Zr1 129.8(9) . .
C14 O4 Zr1 129.2(9) . .
Zr2 O5 Zr1 110.1(4) . 11_556
Zr2 O5 Zr1 110.1(4) . .
Zr1 O5 Zr1 107.4(6) 11_556 .
Zr2 O6 Zr1 111.4(4) . 3_565
Zr2 O6 Zr1 111.4(4) . .
Zr1 O6 Zr1 108.5(6) 3_565 .
C13 N1 C11 119.4(5) . 3_565
C2 C1 C6 120.6(5) . .
C2 C1 C1 130.7(8) . 7
C6 C1 C1 108.5(9) . 7
C1 C2 C3 119.4(5) . .
C1 C2 C8A 123.3(8) . .
C3 C2 C8A 117.3(8) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 120.2(5) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.5(5) . .
C3 C4 C7 118.2(8) . .
C5 C4 C7 121.3(8) . .
C4 C5 C6 119.9(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 119.4(5) . .
C5 C6 C8 121.7(8) . .
C1 C6 C8 118.9(8) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
O1 C7 O2 137.0(11) . .
O1 C7 C4 110.8(9) . .
O2 C7 C4 112.0(9) . .
F3 C8 F1 108.9(12) . .
F3 C8 F2 106.9(11) . .
F1 C8 F2 106.1(11) . .
F3 C8 C6 112.0(10) . .
F1 C8 C6 111.5(10) . .
F2 C8 C6 111.2(9) . .
F1A C8A F2A 108.1(11) . .
F1A C8A F3A 107.4(11) . .
F2A C8A F3A 106.4(11) . .
F1A C8A C2 113.4(10) . .
F2A C8A C2 110.8(9) . .
F3A C8A C2 110.4(9) . .
O3 C9 O3 132.3(14) 3_565 .
O3 C9 C10 113.8(7) 3_565 .
O3 C9 C10 113.8(7) . .
C11 C10 C11 120.2(5) 3_565 .
C11 C10 C9 119.9(3) 3_565 .
C11 C10 C9 119.9(3) . .
N1 C11 C10 119.8(5) 3_565 .
C12 C11 C10 119.9(4) . .
N1 C11 H11 120.0(12) 3_565 .
C12 C11 H11 120.0(11) . .
C10 C11 H11 120.2(11) . .
C13 C12 C11 119.3(5) . .
C13 C12 H12 120.6(12) . .
C11 C12 H12 120.0(12) . .
N1 C13 N1 121.3(6) 3_565 .
C12 C13 C12 121.4(6) 3_565 .
N1 C13 C13 119.3(3) 3_565 5_565
N1 C13 C13 119.3(3) . 5_565
C12 C13 C13 119.3(3) 3_565 5_565
C12 C13 C13 119.3(3) . 5_565
O4 C14 O4 133.0(15) . 11_556
O4 C14 C15 113.5(8) . .
O4 C14 C15 113.5(8) 11_556 .
C16 C15 C16 120.1(7) 5_566 .
C16 C15 C14 120.0(3) 5_566 .
C16 C15 C14 120.0(3) . .
C15 C16 C17 120.0(5) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C17 119.9(6) . 5_566
C17 C18 C19 120.0(3) . .
C17 C18 C19 120.0(3) 5_566 .
C20A C19 C20A 120.7(5) 5_566 .
C20A C19 C20 96.9(3) 5_566 14_565
C20A C19 C20 54.5(2) . 14_565
C20A C19 C20 54.5(2) 5_566 11_556
C20A C19 C20 96.9(3) . 11_556
C20 C19 C20 124.4(4) 14_565 11_556
C20A C19 C20 96.9(3) 5_566 .
C20A C19 C20 54.5(2) . .
C20 C19 C20 103.9(4) 14_565 .
C20 C19 C20 47.6(4) 11_556 .
C20A C19 C20 54.5(2) 5_566 5_566
C20A C19 C20 96.9(3) . 5_566
C20 C19 C20 47.6(4) 14_565 5_566
C20 C19 C20 103.9(4) 11_556 5_566
C20 C19 C20 124.4(4) . 5_566
C20A C19 C18 119.6(2) 5_566 .
C20A C19 C18 119.6(2) . .
C20 C19 C18 117.8(2) 14_565 .
C20 C19 C18 117.8(2) 11_556 .
C20 C19 C18 117.8(2) . .
C20 C19 C18 117.8(2) 5_566 .
C20 C20A C20 120.7(5) 14_565 .
C20 C20A C19 63.9(3) 14_565 .
C20 C20A C19 63.9(3) . .
C20 C20A C20A 91.1(3) 14_565 3_665
C20 C20A C20A 91.1(3) . 3_665
C19 C20A C20A 119.6(2) . 3_665
C20 C20A N2A 114.8(3) 14_565 .
C20 C20A N2A 114.8(3) . .
C19 C20A N2A 120.5(9) . .
C20A C20A N2A 119.9(8) 3_665 .
C20 C20A C20 110.9(3) 14_565 13_655
C20 C20A C20 49.0(3) . 13_655
C19 C20A C20 94.5(3) . 13_655
C20A C20A C20 42.10(19) 3_665 13_655
N2A C20A C20 131.1(6) . 13_655
C20 C20A C20 49.0(3) 14_565 3_665
C20 C20A C20 110.9(3) . 3_665
C19 C20A C20 94.5(3) . 3_665
C20A C20A C20 42.10(19) 3_665 3_665
N2A C20A C20 131.1(6) . 3_665
C20 C20A C20 71.3(3) 13_655 3_665
C20 C20A H20A 116.3(3) 14_565 .
C20 C20A H20A 116.3(3) . .
C19 C20A H20A 126.1(9) . .
C20A C20A H20A 114.3(8) 3_665 .
C20 C20A H20A 127.4(6) 13_655 .
C20 C20A H20A 127.4(5) 3_665 .
C20 C20 C20A 119.6(2) 11_556 .
C20 C20 C19 66.2(2) 11_556 .
C20A C20 C19 61.6(3) . .
C20 C20 C20 90.000(2) 11_556 13_655
C20A C20 C20 88.9(3) . 13_655
C19 C20 C20 117.8(2) . 13_655
C20 C20 N2 113.3(4) 11_556 .
C20A C20 N2 119.1(4) . .
C19 C20 N2 122.6(10) . .
C20 C20 N2 119.6(9) 13_655 .
C20 C20 C20 51.7(3) 11_556 6_656
C20A C20 C20 106.9(3) . 6_656
C19 C20 C20 96.7(3) . 6_656
C20 C20 C20 38.3(3) 13_655 6_656
N2 C20 C20 129.3(7) . 6_656
C20 C20 C20A 109.37(18) 11_556 3_665
C20A C20 C20A 46.8(3) . 3_665
C19 C20 C20A 91.2(3) . 3_665
C20 C20 C20A 42.10(19) 13_655 3_665
N2 C20 C20A 133.3(6) . 3_665
C20 C20 C20A 67.9(2) 6_656 3_665
C20 C20 H20 113.4(5) 11_556 .
C20A C20 H20 119.1(5) . .
C19 C20 H20 122.7(12) . .
C20 C20 H20 119.6(12) 13_655 .
C20 C20 H20 129.3(9) 6_656 .
C20A C20 H20 133.3(8) 3_665 .
C20 N2 H2A 120.0 . .
C20 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C20A N2A H2A2 115.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O6 2.141(8) 3_565
Zr1 O6 2.141(8) .
Zr1 O5 2.157(9) 5_566
Zr1 O5 2.157(9) .
Zr1 O1 2.167(9) .
Zr1 O1 2.167(9) 14_565
Zr1 O4 2.194(10) .
Zr1 O3 2.210(10) .
Zr1 Zr1 3.476(2) 3_565
Zr1 Zr1 3.477(2) 11_556
Zr1 Zr2 3.5105(18) .
Zr1 Zr2 3.5105(18) 9_566
Zr2 O6 2.107(12) .
Zr2 O6 2.107(12) 11_556
Zr2 O5 2.125(12) 13
Zr2 O5 2.125(12) .
Zr2 O2 2.217(9) .
Zr2 O2 2.217(9) 13
Zr2 O2 2.217(9) 11_556
Zr2 O2 2.217(9) 6_556
Zr2 Zr1 3.5104(18) 11_556
Zr2 Zr1 3.5104(18) 9_566
Zr2 Zr1 3.5104(18) 3_565
F1 C8 1.339(9) .
F2A C8A 1.350(9) .
F3 C8 1.336(9) .
F3A C8A 1.352(9) .
O1 C7 1.424(13) .
O2 C7 1.458(13) .
O3 C9 1.235(12) .
O4 C14 1.248(12) .
O5 Zr1 2.157(9) 11_556
O6 Zr1 2.141(8) 3_565
N1 C13 1.383(7) .
N1 C11 1.391(7) 3_565
C1 C2 1.387(7) .
C1 C6 1.401(8) .
C1 C1 1.509(9) 7
C2 C3 1.400(8) .
C2 C8A 1.514(9) .
C2 H2 0.9500 .
C3 C4 1.386(8) .
C3 H3 0.9500 .
C4 C5 1.387(8) .
C4 C7 1.499(9) .
C5 C6 1.400(8) .
C5 H5 0.9500 .
C6 C8 1.509(9) .
C6 H6 0.9500 .
C8 F2 1.351(9) .
C8A F1A 1.328(9) .
C9 O3 1.235(12) 3_565
C9 C10 1.487(10) .
C10 C11 1.392(5) 3_565
C10 C11 1.392(5) .
C11 N1 1.391(7) 3_565
C11 C12 1.391(7) .
C11 H11 0.9500(10) .
C12 C13 1.384(7) .
C12 H12 0.9500(10) .
C13 N1 1.383(7) 3_565
C13 C12 1.384(7) 3_565
C13 C13 1.476(9) 5_565
C14 O4 1.248(12) 11_556
C14 C15 1.500(10) .
C15 C16 1.392(6) 5_566
C15 C16 1.392(6) .
C16 C17 1.395(7) .
C16 H16 0.9500 .
C17 C18 1.394(6) .
C17 H17 0.9500 .
C18 C17 1.394(6) 5_566
C18 C19 1.503(9) .
C19 C20A 1.389(5) 5_566
C19 C20A 1.389(5) .
C19 C20 1.418(5) 14_565
C19 C20 1.418(5) 11_556
C19 C20 1.418(5) .
C19 C20 1.418(5) 5_566
C20A C20 1.285(5) 14_565
C20A C20 1.285(5) .
C20A C20A 1.396(9) 3_665
C20A N2A 1.511(9) .
C20A C20 1.916(5) 13_655
C20A C20 1.916(5) 3_665
C20A H20A 0.9300(10) .
C20 C20 1.143(10) 11_556
C20 C20 1.447(9) 13_655
C20 N2 1.489(9) .
C20 C20 1.844(9) 6_656
C20 C20A 1.916(5) 3_665
C20 H20 0.9300(10) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N2A H2A2 0.8800(10) .
