#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:54:29 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125954.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_4125954
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 H49 F24 N O32 Zr6'
_chemical_formula_sum            'C100 H49 F24 N O32 Zr6'
_chemical_formula_weight         2779.72
_chemical_name_common            LIFM-78
_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                   23.10140(10)
_cell_length_b                   23.10140(10)
_cell_length_c                   18.8999(3)
_cell_measurement_reflns_used    11108
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.1100
_cell_measurement_theta_min      4.2660
_cell_volume                     10086.40(17)
_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_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21055
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.351
_diffrn_reflns_theta_max         65.351
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74783
_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            'Pale Yellow'
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0566
_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)+(0.1062P)²+34.9437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4017
_reflns_number_total             4656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-78.cif
_cod_data_source_block           LIFM-78
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        10086.40(18)
_cod_database_code               4125954
_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 0.0000 0.39242(3) 0.0000 0.0177(2) Uani 1 4 d S T P . .
Zr2 Zr 0.07555(2) 0.5000 0.09226(3) 0.0239(2) Uani 1 2 d S T P . .
F1 F 0.1617(7) 0.1157(5) 0.1856(8) 0.288(6) Uani 0.719(6) 1 d D . P A 1
F1A F 0.2242(16) 0.2949(14) 0.3789(10) 0.288(6) Uani 0.281(6) 1 d D . P A 2
F2 F 0.1320(7) 0.1508(5) 0.0833(7) 0.288(6) Uani 0.719(6) 1 d D . P A 1
F2A F 0.2896(9) 0.3279(13) 0.3033(18) 0.288(6) Uani 0.281(6) 1 d D . P A 2
F3 F 0.2250(7) 0.1514(6) 0.1089(8) 0.288(6) Uani 0.719(6) 1 d D . P A 1
F3A F 0.2118(15) 0.3766(11) 0.3374(18) 0.288(6) Uani 0.281(6) 1 d D . P A 2
O1 O 0.05871(15) 0.34380(15) 0.0722(2) 0.0401(8) Uani 1 1 d . . . . .
O2 O 0.10829(18) 0.41583(17) 0.1330(2) 0.0538(11) Uani 1 1 d . . . . .
O3 O 0.0558(4) 0.5000 0.2065(3) 0.079(2) Uani 1 2 d S TU P . .
O4 O 0.1677(2) 0.5000 0.0608(4) 0.0546(15) Uani 1 2 d S T P . .
O5 O 0.0750(3) 0.4461(3) 0.0000 0.0654(19) Uani 1 2 d S TU P . .
O6 O 0.0000 0.4466(2) 0.0925(4) 0.0552(17) Uani 1 2 d S T P . .
N1 N 0.1052(6) 0.5000 0.4590(10) 0.180(7) Uani 0.25 2 d DS TU P B 1
H1A H 0.1379 0.5000 0.4352 0.216 Uiso 0.25 2 calc R U P B 1
H1B H 0.1057 0.5000 0.5056 0.216 Uiso 0.25 2 calc R U P B 1
C1 C 0.1979(3) 0.2390(3) 0.2312(5) 0.089(3) Uani 1 1 d D . . . .
C2 C 0.1643(4) 0.2219(3) 0.1742(5) 0.097(3) Uani 1 1 d D . . . .
H2 H 0.1646 0.1824 0.1600 0.116 Uiso 0.281(6) 1 calc R U P A 2
C3 C 0.1302(4) 0.2614(3) 0.1372(5) 0.081(2) Uani 1 1 d D . . . .
H3 H 0.1070 0.2491 0.0985 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1304(3) 0.3183(3) 0.1576(4) 0.0585(17) Uani 1 1 d . . . . .
C5 C 0.1640(5) 0.3353(4) 0.2137(5) 0.121(4) Uani 1 1 d D . . . .
H5 H 0.1654 0.3750 0.2267 0.145 Uiso 1 1 calc R U . . .
C6 C 0.1961(5) 0.2950(4) 0.2516(6) 0.133(5) Uani 1 1 d D . . . .
H6 H 0.2169 0.3069 0.2924 0.159 Uiso 0.719(6) 1 calc R U P A 1
C7 C 0.1685(6) 0.1639(5) 0.1398(7) 0.159(6) Uani 0.719(6) 1 d D U P A 1
C7A C 0.2289(9) 0.3216(8) 0.3117(10) 0.159(6) Uani 0.281(6) 1 d D . P A 2
C8 C 0.0962(3) 0.3631(2) 0.1173(3) 0.0483(14) Uani 1 1 d . . . . .
C9 C 0.0000 0.5000 0.4602(2) 0.182(7) Uani 1 4 d DS TU P B .
C10 C 0.05236(18) 0.5000 0.4229(4) 0.179(5) Uani 1 2 d DS TU P . .
H10 H 0.0880 0.5000 0.4479 0.215 Uiso 0.75 2 calc R U P B 2
C11 C 0.05243(18) 0.5000 0.3497(4) 0.163(5) Uani 1 2 d DS TU P B .
H11 H 0.0880 0.5000 0.3245 0.195 Uiso 1 2 calc R U P . .
C12 C 0.0000 0.5000 0.3130(4) 0.134(4) Uani 1 4 d DS TU P . .
C13 C 0.0000 0.5000 0.2340(5) 0.106(4) Uani 1 4 d DS TU P B .
C14 C 0.1909(4) 0.5000 0.0000 0.067(4) Uani 1 4 d DS T P . .
C15 C 0.2553(3) 0.5000 0.0000 0.142(6) Uani 1 4 d DS TU P . .
C16 C 0.2852(3) 0.5000 0.0638(2) 0.158(5) Uani 1 2 d DS TU P . .
H16 H 0.2645 0.5000 0.1072 0.190 Uiso 1 2 calc R U P . .
C17 C 0.3457(4) 0.5000 0.0637(2) 0.165(5) Uani 1 2 d DS TU P . .
H17 H 0.3663 0.5000 0.1072 0.198 Uiso 1 2 calc R U P . .
C18 C 0.3753(3) 0.5000 0.0000 0.170(5) Uani 1 4 d DS TU P . .
C19 C 0.43989(17) 0.5000 0.0000 0.173(6) Uani 1 4 d DS TU P D .
C20 C 0.46977(16) 0.4564(4) 0.0351(7) 0.181(7) Uani 0.5 1 d D U P . .
H20 H 0.4496(6) 0.4265(7) 0.0591(12) 0.218 Uiso 0.25 1 d D U P C 2
C21 C 0.4404(8) 0.4077(9) 0.0742(15) 0.196(11) Uani 0.25 1 d D U P D 1
H21A H 0.4442 0.4140 0.1253 0.294 Uiso 0.25 1 calc R U P D 1
H21B H 0.3993 0.4067 0.0614 0.294 Uiso 0.25 1 calc R U P D 1
H21C H 0.4586 0.3709 0.0614 0.294 Uiso 0.25 1 calc R U P D 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'
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 108.9(4) 13 .
O5 Zr1 O6 70.22(14) 13 .
O5 Zr1 O6 70.22(14) . .
O5 Zr1 O6 70.22(14) 13 11
O5 Zr1 O6 70.22(14) . 11
O6 Zr1 O6 108.8(4) . 11
O5 Zr1 O1 78.34(19) 13 6
O5 Zr1 O1 142.06(10) . 6
O6 Zr1 O1 142.32(10) . 6
O6 Zr1 O1 78.19(18) 11 6
O5 Zr1 O1 78.34(19) 13 13
O5 Zr1 O1 142.06(10) . 13
O6 Zr1 O1 78.19(18) . 13
O6 Zr1 O1 142.32(10) 11 13
O1 Zr1 O1 75.5(2) 6 13
O5 Zr1 O1 142.06(10) 13 11
O5 Zr1 O1 78.35(19) . 11
O6 Zr1 O1 142.32(10) . 11
O6 Zr1 O1 78.19(18) 11 11
O1 Zr1 O1 75.02(19) 6 11
O1 Zr1 O1 119.4(2) 13 11
O5 Zr1 O1 142.06(10) 13 .
O5 Zr1 O1 78.35(19) . .
O6 Zr1 O1 78.19(18) . .
O6 Zr1 O1 142.32(10) 11 .
O1 Zr1 O1 119.4(2) 6 .
O1 Zr1 O1 75.02(19) 13 .
O1 Zr1 O1 75.5(2) 11 .
O5 Zr1 Zr2 35.10(11) 13 3_565
O5 Zr1 Zr2 89.58(19) . 3_565
O6 Zr1 Zr2 35.13(9) . 3_565
O6 Zr1 Zr2 89.54(16) 11 3_565
O1 Zr1 Zr2 111.06(10) 6 3_565
O1 Zr1 Zr2 75.49(10) 13 3_565
O1 Zr1 Zr2 165.07(10) 11 3_565
O1 Zr1 Zr2 110.88(10) . 3_565
O5 Zr1 Zr2 89.58(19) 13 11
O5 Zr1 Zr2 35.10(11) . 11
O6 Zr1 Zr2 89.55(16) . 11
O6 Zr1 Zr2 35.13(9) 11 11
O1 Zr1 Zr2 110.88(10) 6 11
O1 Zr1 Zr2 165.07(10) 13 11
O1 Zr1 Zr2 75.49(10) 11 11
O1 Zr1 Zr2 111.06(10) . 11
Zr2 Zr1 Zr2 89.581(19) 3_565 11
O5 Zr1 Zr2 35.10(11) 13 9_565
O5 Zr1 Zr2 89.58(19) . 9_565
O6 Zr1 Zr2 89.55(16) . 9_565
O6 Zr1 Zr2 35.13(9) 11 9_565
O1 Zr1 Zr2 75.49(10) 6 9_565
O1 Zr1 Zr2 111.06(10) 13 9_565
O1 Zr1 Zr2 110.88(10) 11 9_565
O1 Zr1 Zr2 165.07(10) . 9_565
Zr2 Zr1 Zr2 59.727(18) 3_565 9_565
Zr2 Zr1 Zr2 59.788(18) 11 9_565
O5 Zr1 Zr2 89.58(19) 13 .
O5 Zr1 Zr2 35.09(11) . .
O6 Zr1 Zr2 35.13(9) . .
O6 Zr1 Zr2 89.54(16) 11 .
O1 Zr1 Zr2 165.07(10) 6 .
O1 Zr1 Zr2 110.88(10) 13 .
O1 Zr1 Zr2 111.06(10) 11 .
O1 Zr1 Zr2 75.49(10) . .
Zr2 Zr1 Zr2 59.790(18) 3_565 .
Zr2 Zr1 Zr2 59.726(18) 11 .
Zr2 Zr1 Zr2 89.581(19) 9_565 .
O6 Zr2 O6 70.5(3) 3_565 .
O6 Zr2 O5 109.4(3) 3_565 .
O6 Zr2 O5 70.2(2) . .
O6 Zr2 O5 70.2(2) 3_565 5_565
O6 Zr2 O5 109.4(3) . 5_565
O5 Zr2 O5 71.1(3) . 5_565
O6 Zr2 O3 80.2(3) 3_565 .
O6 Zr2 O3 80.2(3) . .
O5 Zr2 O3 142.65(14) . .
O5 Zr2 O3 142.64(14) 5_565 .
O6 Zr2 O4 141.89(13) 3_565 .
O6 Zr2 O4 141.89(13) . .
O5 Zr2 O4 77.7(2) . .
O5 Zr2 O4 77.7(2) 5_565 .
O3 Zr2 O4 117.5(3) . .
O6 Zr2 O2 76.82(18) 3_565 14_565
O6 Zr2 O2 141.42(17) . 14_565
O5 Zr2 O2 142.39(17) . 14_565
O5 Zr2 O2 77.0(2) 5_565 14_565
O3 Zr2 O2 74.40(16) . 14_565
O4 Zr2 O2 76.46(14) . 14_565
O6 Zr2 O2 141.42(17) 3_565 .
O6 Zr2 O2 76.82(18) . .
O5 Zr2 O2 77.0(2) . .
O5 Zr2 O2 142.39(17) 5_565 .
O3 Zr2 O2 74.40(16) . .
O4 Zr2 O2 76.46(14) . .
O2 Zr2 O2 121.9(2) 14_565 .
O6 Zr2 Zr2 90.12(18) 3_565 11
O6 Zr2 Zr2 90.12(18) . 11
O5 Zr2 Zr2 35.55(14) . 11
O5 Zr2 Zr2 35.55(14) 5_565 11
O3 Zr2 Zr2 168.1(2) . 11
O4 Zr2 Zr2 74.38(17) . 11
O2 Zr2 Zr2 110.28(12) 14_565 11
O2 Zr2 Zr2 110.28(12) . 11
O6 Zr2 Zr2 35.27(13) 3_565 3_565
O6 Zr2 Zr2 35.28(13) . 3_565
O5 Zr2 Zr2 89.67(19) . 3_565
O5 Zr2 Zr2 89.67(19) 5_565 3_565
O3 Zr2 Zr2 78.1(2) . 3_565
O4 Zr2 Zr2 164.38(18) . 3_565
O2 Zr2 Zr2 109.88(11) 14_565 3_565
O2 Zr2 Zr2 109.88(11) . 3_565
Zr2 Zr2 Zr2 90.0 11 3_565
O6 Zr2 Zr1 90.23(16) 3_565 .
O6 Zr2 Zr1 35.34(15) . .
O5 Zr2 Zr1 34.86(14) . .
O5 Zr2 Zr1 90.27(19) 5_565 .
O3 Zr2 Zr1 112.60(16) . .
O4 Zr2 Zr1 110.24(11) . .
O2 Zr2 Zr1 164.26(11) 14_565 .
O2 Zr2 Zr1 73.84(10) . .
Zr2 Zr2 Zr1 60.137(9) 11 .
Zr2 Zr2 Zr1 60.105(9) 3_565 .
O6 Zr2 Zr1 35.35(15) 3_565 9_565
O6 Zr2 Zr1 90.23(16) . 9_565
O5 Zr2 Zr1 90.27(19) . 9_565
O5 Zr2 Zr1 34.86(14) 5_565 9_565
O3 Zr2 Zr1 112.60(16) . 9_565
O4 Zr2 Zr1 110.24(12) . 9_565
O2 Zr2 Zr1 73.84(10) 14_565 9_565
O2 Zr2 Zr1 164.26(11) . 9_565
Zr2 Zr2 Zr1 60.137(9) 11 9_565
Zr2 Zr2 Zr1 60.105(9) 3_565 9_565
Zr1 Zr2 Zr1 90.419(19) . 9_565
C8 O1 Zr1 129.6(3) . .
C8 O2 Zr2 132.4(3) . .
C13 O3 Zr2 123.9(6) . .
C14 O4 Zr2 130.7(5) . .
Zr1 O5 Zr2 110.0(2) . .
Zr1 O5 Zr2 110.0(2) . 11
Zr2 O5 Zr2 108.9(3) . 11
Zr2 O6 Zr2 109.4(3) 3_565 .
Zr2 O6 Zr1 109.5(2) 3_565 .
Zr2 O6 Zr1 109.5(2) . .
C10 N1 N1 119.2(8) . 11_556
C6 C1 C2 118.6(7) . .
C6 C1 C1 119.0(7) . 7
C2 C1 C1 122.3(8) . 7
C1 C2 C3 121.2(7) . .
C1 C2 C7 124.0(7) . .
C3 C2 C7 114.0(8) . .
C4 C3 C2 119.1(7) . .
C3 C4 C5 119.6(6) . .
C3 C4 C8 120.9(6) . .
C5 C4 C8 119.4(6) . .
C4 C5 C6 120.6(8) . .
C1 C6 C5 120.7(8) . .
C1 C6 C7A 126.4(9) . .
C5 C6 C7A 112.8(9) . .
F2 C7 F1 103.3(10) . .
F2 C7 F3 101.0(10) . .
F1 C7 F3 100.9(9) . .
F2 C7 C2 119.3(10) . .
F1 C7 C2 115.6(10) . .
F3 C7 C2 114.2(10) . .
F1A C7A F3A 94(2) . .
F1A C7A F2A 102.8(13) . .
F3A C7A F2A 102.8(14) . .
F1A C7A C6 117.6(13) . .
F3A C7A C6 119.1(13) . .
F2A C7A C6 117.3(13) . .
O2 C8 O1 128.6(5) . .
O2 C8 C4 114.8(5) . .
O1 C8 C4 116.6(5) . .
C10 C9 C10 119.5(5) 3_565 .
C10 C9 C9 120.3(3) 3_565 5_566
C10 C9 C9 120.3(3) . 5_566
C11 C10 N1 119.1(9) . .
C11 C10 C9 120.3(4) . .
N1 C10 C9 120.5(9) . .
C10 C11 C12 119.7(4) . .
C11 C12 C11 120.4(5) . 3_565
C11 C12 C13 119.8(3) . .
C11 C12 C13 119.8(3) 3_565 .
O3 C13 O3 136.1(10) 3_565 .
O3 C13 C12 112.0(5) 3_565 .
O3 C13 C12 112.0(5) . .
O4 C14 O4 129.8(9) . 11
O4 C14 C15 115.1(4) . .
O4 C14 C15 115.1(4) 11 .
C16 C15 C16 120.4(5) . 5_565
C16 C15 C14 119.8(3) . .
C16 C15 C14 119.8(3) 5_565 .
C15 C16 C17 119.8(4) . .
C18 C17 C16 119.6(4) . .
C17 C18 C17 120.8(5) 5_565 .
C17 C18 C19 119.6(3) 5_565 .
C17 C18 C19 119.6(3) . .
C20 C19 C20 120.4(4) 14_565 11
C20 C19 C20 57.0(12) 14_565 5_565
C20 C19 C20 93.0(10) 11 5_565
C20 C19 C20 93.0(10) 14_565 .
C20 C19 C20 57.0(12) 11 .
C20 C19 C20 120.4(4) 5_565 .
C20 C19 C18 119.8(2) 14_565 .
C20 C19 C18 119.8(2) 11 .
C20 C19 C18 119.8(2) 5_565 .
C20 C19 C18 119.8(2) . .
C20 C20 C19 61.5(6) 11 .
C20 C20 C20 89.998(3) 11 13_655
C19 C20 C20 119.8(2) . 13_655
C20 C20 C21 119.4(7) 11 .
C19 C20 C21 123.4(9) . .
C20 C20 C21 116.8(8) 13_655 .
C20 C20 C20 46.5(6) 11 6_655
C19 C20 C20 91.8(7) . 6_655
C20 C20 C20 43.5(6) 13_655 6_655
C21 C20 C20 131.6(8) . 6_655
C20 C20 C20 90.0 11 14_565
C19 C20 C20 43.5(5) . 14_565
C20 C20 C20 89.998(1) 13_655 14_565
C21 C20 C20 138.2(7) . 14_565
C20 C20 C20 89.998(1) 6_655 14_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.130(5) 13
Zr1 O5 2.131(5) .
Zr1 O6 2.149(6) .
Zr1 O6 2.149(6) 11
Zr1 O1 2.227(3) 6
Zr1 O1 2.227(3) 13
Zr1 O1 2.227(3) 11
Zr1 O1 2.227(3) .
Zr1 Zr2 3.5018(6) 3_565
Zr1 Zr2 3.5018(6) 11
Zr1 Zr2 3.5018(6) 9_565
Zr1 Zr2 3.5018(6) .
Zr2 O6 2.138(3) 3_565
Zr2 O6 2.138(3) .
Zr2 O5 2.143(4) .
Zr2 O5 2.143(4) 5_565
Zr2 O3 2.206(7) .
Zr2 O4 2.209(5) .
Zr2 O2 2.224(4) 14_565
Zr2 O2 2.224(4) .
Zr2 Zr2 3.4873(10) 11
Zr2 Zr2 3.4907(10) 3_565
Zr2 Zr1 3.5018(6) 9_565
F1 C7 1.419(14) .
F1A C7A 1.415(16) .
F2 C7 1.395(13) .
F2A C7A 1.419(16) .
F3 C7 1.458(14) .
F3A C7A 1.416(16) .
O1 C8 1.295(7) .
O2 C8 1.285(7) .
O3 C13 1.391(9) .
O4 C14 1.268(7) .
O5 Zr2 2.143(4) 11
O6 Zr2 2.138(3) 3_565
N1 C10 1.399(10) .
N1 N1 1.55(4) 11_556
C1 C6 1.350(11) .
C1 C2 1.385(10) .
C1 C1 1.522(13) 7
C2 C3 1.395(9) .
C2 C7 1.492(9) .
C3 C4 1.369(10) .
C4 C5 1.371(10) .
C4 C8 1.508(7) .
C5 C6 1.389(10) .
C6 C7A 1.498(9) .
C9 C10 1.400(5) 3_565
C9 C10 1.400(5) .
C9 C9 1.504(9) 5_566
C10 C11 1.383(7) .
C11 C12 1.396(5) .
C12 C11 1.396(5) 3_565
C12 C13 1.493(9) .
C13 O3 1.391(10) 3_565
C14 O4 1.268(7) 11
C14 C15 1.488(8) .
C15 C16 1.388(5) .
C15 C16 1.388(5) 5_565
C16 C17 1.397(7) .
C17 C18 1.385(5) .
C18 C17 1.385(5) 5_565
C18 C19 1.493(7) .
C19 C20 1.390(4) 14_565
C19 C20 1.390(4) 11
C19 C20 1.390(4) 5_565
C19 C20 1.390(4) .
C20 C20 1.33(3) 11
C20 C20 1.397(8) 13_655
C20 C21 1.507(10) .
C20 C20 1.925(18) 6_655
C20 C20 2.015(17) 14_565
