#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:52:23 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125947.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_4125947
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         '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                   23.1592(2)
_cell_length_b                   23.1592(2)
_cell_length_c                   18.7447(3)
_cell_measurement_reflns_used    6897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.2160
_cell_measurement_theta_min      4.2300
_cell_volume                     10053.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_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_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0472
_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       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17804
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        65.276
_diffrn_reflns_theta_max         65.276
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13385
_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    0.910
_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         1.260
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0733
_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)+(0.0959P)²+65.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3476
_reflns_number_total             4591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-80.cif
_cod_data_source_block           LIFM-80
_cod_database_code               4125947
_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 0.07546(3) 0.09311(4) 0.0210(2) Uani 1 2 d S T P . .
Zr2 Zr 0.39262(4) 0.0000 0.0000 0.0186(3) Uani 1 4 d S T P . .
F1 F 0.1505(7) 0.2208(7) 0.1079(9) 0.263(5) Uani 0.786(7) 1 d D U P A 1
F1A F 0.328(2) 0.2879(10) 0.308(2) 0.263(5) Uani 0.214(7) 1 d D . P A 2
H20 H 0.4337(5) 0.4496(6) 0.0710(7) 0.316 Uiso 0.375 1 d D U P B 2
F2 F 0.1514(7) 0.1277(8) 0.0882(9) 0.263(5) Uani 0.786(7) 1 d D . P A 1
F2A F 0.3720(14) 0.208(2) 0.345(2) 0.263(5) Uani 0.214(7) 1 d D . P A 2
F3 F 0.1176(6) 0.1603(8) 0.1892(9) 0.263(5) Uani 0.786(7) 1 d D . P A 1
F3A F 0.2830(18) 0.227(2) 0.3801(13) 0.263(5) Uani 0.214(7) 1 d D . P A 2
O1 O 0.4176(2) 0.1091(2) 0.1361(3) 0.0562(15) Uani 1 1 d D . . . .
O2 O 0.3433(2) 0.0588(2) 0.0724(3) 0.0529(15) Uani 1 1 d D . . . .
O3 O 0.5000 0.0507(4) 0.2071(4) 0.064(2) Uani 1 2 d S T P . .
O5 O 0.5000 0.1678(3) 0.0617(4) 0.0452(18) Uani 1 2 d S T P . .
O6 O 0.4453(4) 0.0754(4) 0.0000 0.059(3) Uani 1 2 d S T P . .
O7 O 0.4466(3) 0.0000 0.0914(4) 0.050(2) Uani 1 2 d S T P . .
N1 N 0.5000 0.0521(3) 0.4237(4) 0.128(6) Uani 0.5 2 d DS TU P C 1
N2 N 0.4202(3) 0.4409(7) 0.0855(10) 0.175(12) Uani 0.125 1 d D U P D 1
H2A H 0.4193 0.4029 0.0864 0.210 Uiso 0.125 1 calc DR U P D 1
H2B H 0.3957 0.4609 0.1117 0.210 Uiso 0.125 1 calc R U P D 1
C1 C 0.2393(4) 0.1986(3) 0.2315(5) 0.121(4) Uani 1 1 d D U . . .
C2 C 0.2243(5) 0.1671(4) 0.1729(5) 0.120(4) Uani 1 1 d D U . . .
H2 H 0.1854 0.1687 0.1568 0.144 Uiso 0.214(7) 1 calc R U P A 2
C3 C 0.2636(4) 0.1323(4) 0.1352(6) 0.096(4) Uani 1 1 d D . . . .
H3 H 0.2518 0.1108 0.0945 0.115 Uiso 1 1 calc R U . . .
C4 C 0.3194(4) 0.1306(4) 0.1592(5) 0.077(3) Uani 1 1 d D . . . .
C5 C 0.3362(6) 0.1616(4) 0.2177(6) 0.136(7) Uani 1 1 d D . . . .
H5 H 0.3751 0.1602 0.2338 0.163 Uiso 1 1 calc R U . . .
C6 C 0.2950(5) 0.1959(5) 0.2539(7) 0.136(4) Uani 1 1 d D U . . .
H6 H 0.3065 0.2175 0.2946 0.163 Uiso 0.786(7) 1 calc R U P A 1
C7 C 0.3634(4) 0.0963(4) 0.1189(5) 0.059(2) Uani 1 1 d D . . . .
C8 C 0.1638(6) 0.1674(6) 0.1435(7) 0.261(17) Uani 0.786(7) 1 d D U P A 1
C8A C 0.3172(8) 0.2283(7) 0.3176(8) 0.261(17) Uani 0.214(7) 1 d D . P A 2
C9 C 0.5000 0.0000 0.2380(10) 0.092(5) Uani 1 4 d S TU P . .
C10 C 0.5000 0.0000 0.3124(4) 0.103(5) Uani 1 4 d DS TU P . .
C11 C 0.5000 -0.05207(18) 0.3496(4) 0.114(4) Uani 1 2 d DS TU P . .
H11 H 0.5000 -0.0876 0.3243 0.137 Uiso 1 2 calc R U P E 2
C12 C 0.5000 -0.0521(3) 0.4237(5) 0.120(5) Uani 0.5 2 d DS TU P C 2
H12 H 0.5000 -0.0876 0.4492 0.144 Uiso 0.5 2 calc R U P C 2
C13 C 0.5000 0.0000 0.4603(2) 0.124(5) Uani 1 4 d DS TU P . .
C14 C 0.5000 0.1902(5) 0.0000 0.101(6) Uani 1 4 d DS TU P . .
C15 C 0.5000 0.2549(4) 0.0000 0.118(5) Uani 1 4 d DS TU P . .
C16 C 0.5000 0.2846(4) 0.0643(2) 0.139(5) Uani 1 2 d DS TU P . .
H16 H 0.5000 0.2640 0.1081 0.167 Uiso 1 2 calc R U P . .
C17 C 0.5000 0.3450(4) 0.0643(2) 0.158(5) Uani 1 2 d DS TU P . .
H17 H 0.5000 0.3655 0.1082 0.190 Uiso 1 2 calc DR U P . .
C18 C 0.5000 0.3750(3) 0.0000 0.164(6) Uani 1 4 d DS TU P . .
C19 C 0.5000 0.43984(18) 0.0000 0.161(6) Uani 1 4 d DS TU P D .
C20 C 0.4607(3) 0.46982(17) 0.0421(3) 0.164(7) 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
O7 Zr1 O7 70.6(3) . 3_655
O7 Zr1 O6 69.4(3) . .
O7 Zr1 O6 109.1(3) 3_655 .
O7 Zr1 O6 109.1(3) . 13_655
O7 Zr1 O6 69.4(3) 3_655 13_655
O6 Zr1 O6 72.0(4) . 13_655
O7 Zr1 O1 142.3(2) . 13_655
O7 Zr1 O1 78.1(2) 3_655 13_655
O6 Zr1 O1 143.3(2) . 13_655
O6 Zr1 O1 77.8(3) 13_655 13_655
O7 Zr1 O1 78.1(2) . .
O7 Zr1 O1 142.3(2) 3_655 .
O6 Zr1 O1 77.8(3) . .
O6 Zr1 O1 143.3(2) 13_655 .
O1 Zr1 O1 119.2(3) 13_655 .
O7 Zr1 O3 78.6(3) . .
O7 Zr1 O3 78.6(3) 3_655 .
O6 Zr1 O3 141.39(18) . .
O6 Zr1 O3 141.39(18) 13_655 .
O1 Zr1 O3 74.9(2) 13_655 .
O1 Zr1 O3 74.9(2) . .
O7 Zr1 O5 141.53(16) . .
O7 Zr1 O5 141.53(16) 3_655 .
O6 Zr1 O5 77.6(3) . .
O6 Zr1 O5 77.6(3) 13_655 .
O1 Zr1 O5 75.95(17) 13_655 .
O1 Zr1 O5 75.95(17) . .
O3 Zr1 O5 120.4(3) . .
O7 Zr1 Zr1 89.2(2) . 11
O7 Zr1 Zr1 89.2(2) 3_655 11
O6 Zr1 Zr1 35.98(18) . 11
O6 Zr1 Zr1 35.98(18) 13_655 11
O1 Zr1 Zr1 111.34(16) 13_655 11
O1 Zr1 Zr1 111.34(16) . 11
O3 Zr1 Zr1 165.0(3) . 11
O5 Zr1 Zr1 74.62(19) . 11
O7 Zr1 Zr1 35.31(16) . 3_655
O7 Zr1 Zr1 35.31(16) 3_655 3_655
O6 Zr1 Zr1 90.0(2) . 3_655
O6 Zr1 Zr1 90.0(2) 13_655 3_655
O1 Zr1 Zr1 110.61(15) 13_655 3_655
O1 Zr1 Zr1 110.61(15) . 3_655
O3 Zr1 Zr1 75.0(3) . 3_655
O5 Zr1 Zr1 164.62(19) . 3_655
Zr1 Zr1 Zr1 90.0 11 3_655
O7 Zr1 Zr2 89.8(2) . 9_655
O7 Zr1 Zr2 34.49(18) 3_655 9_655
O6 Zr1 Zr2 90.8(2) . 9_655
O6 Zr1 Zr2 34.91(19) 13_655 9_655
O1 Zr1 Zr2 75.22(16) 13_655 9_655
O1 Zr1 Zr2 165.60(16) . 9_655
O3 Zr1 Zr2 110.60(17) . 9_655
O5 Zr1 Zr2 110.41(13) . 9_655
Zr1 Zr1 Zr2 60.134(12) 11 9_655
Zr1 Zr1 Zr2 60.092(12) 3_655 9_655
O7 Zr1 Zr2 34.49(18) . .
O7 Zr1 Zr2 89.8(2) 3_655 .
O6 Zr1 Zr2 34.91(19) . .
O6 Zr1 Zr2 90.8(2) 13_655 .
O1 Zr1 Zr2 165.60(16) 13_655 .
O1 Zr1 Zr2 75.22(16) . .
O3 Zr1 Zr2 110.60(17) . .
O5 Zr1 Zr2 110.41(13) . .
Zr1 Zr1 Zr2 60.135(12) 11 .
Zr1 Zr1 Zr2 60.092(12) 3_655 .
Zr2 Zr1 Zr2 90.39(3) 9_655 .
O7 Zr2 O7 107.8(5) 11 .
O7 Zr2 O6 70.29(18) 11 5
O7 Zr2 O6 70.29(18) . 5
O7 Zr2 O6 70.29(18) 11 .
O7 Zr2 O6 70.29(18) . .
O6 Zr2 O6 110.2(5) 5 .
O7 Zr2 O2 142.30(15) 11 .
O7 Zr2 O2 79.1(2) . .
O6 Zr2 O2 142.34(14) 5 .
O6 Zr2 O2 78.1(3) . .
O7 Zr2 O2 79.1(2) 11 5
O7 Zr2 O2 142.30(15) . 5
O6 Zr2 O2 78.1(3) 5 5
O6 Zr2 O2 142.34(14) . 5
O2 Zr2 O2 118.6(3) . 5
O7 Zr2 O2 142.30(15) 11 14
O7 Zr2 O2 79.1(2) . 14
O6 Zr2 O2 78.1(3) 5 14
O6 Zr2 O2 142.34(14) . 14
O2 Zr2 O2 75.0(3) . 14
O2 Zr2 O2 74.7(3) 5 14
O7 Zr2 O2 79.1(2) 11 11
O7 Zr2 O2 142.30(15) . 11
O6 Zr2 O2 142.34(14) 5 11
O6 Zr2 O2 78.1(3) . 11
O2 Zr2 O2 74.7(3) . 11
O2 Zr2 O2 75.0(3) 5 11
O2 Zr2 O2 118.6(3) 14 11
O7 Zr2 Zr1 89.1(2) 11 .
O7 Zr2 Zr1 34.88(12) . .
O6 Zr2 Zr1 90.2(2) 5 .
O6 Zr2 Zr1 35.41(14) . .
O2 Zr2 Zr1 75.91(16) . .
O2 Zr2 Zr1 165.51(16) 5 .
O2 Zr2 Zr1 111.33(14) 14 .
O2 Zr2 Zr1 111.15(16) 11 .
O7 Zr2 Zr1 89.1(2) 11 3_655
O7 Zr2 Zr1 34.88(12) . 3_655
O6 Zr2 Zr1 35.41(14) 5 3_655
O6 Zr2 Zr1 90.2(2) . 3_655
O2 Zr2 Zr1 111.33(14) . 3_655
O2 Zr2 Zr1 111.15(16) 5 3_655
O2 Zr2 Zr1 75.90(16) 14 3_655
O2 Zr2 Zr1 165.51(16) 11 3_655
Zr1 Zr2 Zr1 59.82(2) . 3_655
O7 Zr2 Zr1 34.88(12) 11 11
O7 Zr2 Zr1 89.1(2) . 11
O6 Zr2 Zr1 90.2(2) 5 11
O6 Zr2 Zr1 35.41(14) . 11
O2 Zr2 Zr1 111.16(16) . 11
O2 Zr2 Zr1 111.33(14) 5 11
O2 Zr2 Zr1 165.51(16) 14 11
O2 Zr2 Zr1 75.90(16) 11 11
Zr1 Zr2 Zr1 59.73(2) . 11
Zr1 Zr2 Zr1 89.61(3) 3_655 11
O7 Zr2 Zr1 34.88(12) 11 9_655
O7 Zr2 Zr1 89.1(2) . 9_655
O6 Zr2 Zr1 35.41(14) 5 9_655
O6 Zr2 Zr1 90.2(2) . 9_655
O2 Zr2 Zr1 165.52(16) . 9_655
O2 Zr2 Zr1 75.90(16) 5 9_655
O2 Zr2 Zr1 111.15(16) 14 9_655
O2 Zr2 Zr1 111.33(14) 11 9_655
Zr1 Zr2 Zr1 89.61(3) . 9_655
Zr1 Zr2 Zr1 59.73(2) 3_655 9_655
Zr1 Zr2 Zr1 59.82(2) 11 9_655
C7 O1 Zr1 130.4(5) . .
C7 O2 Zr2 128.6(5) . .
C9 O3 Zr1 131.3(9) . .
C14 O5 Zr1 129.6(6) . .
Zr2 O6 Zr1 109.7(3) . 11
Zr2 O6 Zr1 109.7(3) . .
Zr1 O6 Zr1 108.0(4) 11 .
Zr2 O7 Zr1 110.6(3) . .
Zr2 O7 Zr1 110.6(3) . 3_655
Zr1 O7 Zr1 109.4(3) . 3_655
C13 N1 C11 119.6(5) . 3_655
C6 C1 C2 117.8(9) . .
C6 C1 C1 118.8(8) . 7
C2 C1 C1 123.2(9) . 7
C1 C2 C3 123.1(11) . .
C1 C2 C8 122.0(8) . .
C3 C2 C8 114.9(10) . .
C4 C3 C2 117.5(11) . .
C5 C4 C3 121.2(9) . .
C5 C4 C7 119.3(9) . .
C3 C4 C7 119.5(9) . .
C4 C5 C6 119.2(12) . .
C1 C6 C5 121.2(11) . .
C1 C6 C8A 123.3(10) . .
C5 C6 C8A 115.5(11) . .
O2 C7 O1 129.8(6) . .
O2 C7 C4 116.4(8) . .
O1 C7 C4 113.8(7) . .
F3 C8 F2 102.7(12) . .
F3 C8 F1 103.0(12) . .
F2 C8 F1 100.1(11) . .
F3 C8 C2 119.6(11) . .
F2 C8 C2 117.0(11) . .
F1 C8 C2 111.8(10) . .
F3A C8A F1A 103.4(17) . .
F3A C8A F2A 101.0(16) . .
F1A C8A F2A 101.3(17) . .
F3A C8A C6 117.1(16) . .
F1A C8A C6 116.7(15) . .
F2A C8A C6 114.9(15) . .
O3 C9 O3 127.4(16) 3_655 .
O3 C9 C10 116.3(8) 3_655 .
O3 C9 C10 116.3(8) . .
C9 C10 C11 120.1(3) . 3_655
C9 C10 C11 120.1(3) . .
C11 C10 C11 119.9(5) 3_655 .
C12 C11 C10 120.1(5) . .
N1 C11 C10 120.1(5) 3_655 .
C13 C12 C11 119.6(5) . .
N1 C13 N1 120.8(6) 3_655 .
C12 C13 C12 120.8(6) . 3_655
N1 C13 C13 119.6(3) 3_655 5_556
C12 C13 C13 119.6(3) . 5_556
N1 C13 C13 119.6(3) . 5_556
C12 C13 C13 119.6(3) 3_655 5_556
O5 C14 O5 131.6(11) 11 .
O5 C14 C15 114.2(5) 11 .
O5 C14 C15 114.2(5) . .
C16 C15 C16 120.5(6) . 6_655
C16 C15 C14 119.8(3) . .
C16 C15 C14 119.8(3) 6_655 .
C15 C16 C17 119.8(5) . .
C18 C17 C16 119.9(4) . .
C17 C18 C17 120.0(6) 6_655 .
C17 C18 C19 120.0(3) 6_655 .
C17 C18 C19 120.0(3) . .
C20 C19 C20 120.1(4) 6_655 .
C20 C19 C20 69.2(6) 6_655 13_655
C20 C19 C20 81.8(6) . 13_655
C20 C19 C20 81.8(6) 6_655 11
C20 C19 C20 69.2(6) . 11
C20 C19 C20 120.1(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 121.7(9) . .
C20 C20 N2 118.3(8) 14_565 .
C19 C20 C20 55.4(3) . 11
C20 C20 C20 89.997(1) 14_565 11
N2 C20 C20 125.2(6) . 11
C19 C20 C20 49.1(3) . 13_655
C20 C20 C20 89.998(2) 14_565 13_655
N2 C20 C20 131.70(18) . 13_655
C20 C20 C20 89.998(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 O7 2.141(4) .
Zr1 O7 2.141(4) 3_655
Zr1 O6 2.157(5) .
Zr1 O6 2.157(5) 13_655
Zr1 O1 2.212(5) 13_655
Zr1 O1 2.212(5) .
Zr1 O3 2.212(7) .
Zr1 O5 2.218(6) .
Zr1 Zr1 3.4906(14) 11
Zr1 Zr1 3.4951(13) 3_655
Zr1 Zr2 3.5048(8) 9_655
Zr1 Zr2 3.5049(8) .
Zr2 O7 2.121(7) 11
Zr2 O7 2.121(7) .
Zr2 O6 2.130(7) 5
Zr2 O6 2.130(7) .
Zr2 O2 2.237(5) .
Zr2 O2 2.237(5) 5
Zr2 O2 2.237(5) 14
Zr2 O2 2.237(5) 11
Zr2 Zr1 3.5049(8) 3_655
Zr2 Zr1 3.5049(8) 11
Zr2 Zr1 3.5049(8) 9_655
F1 C8 1.439(15) .
F1A C8A 1.416(19) .
F2 C8 1.414(15) .
F2A C8A 1.442(19) .
F3 C8 1.381(15) .
F3A C8A 1.415(19) .
O1 C7 1.330(10) .
O2 C7 1.315(10) .
O3 C9 1.310(11) .
O5 C14 1.269(8) .
O6 Zr1 2.157(5) 11
O7 Zr1 2.141(4) 3_655
N1 C13 1.388(7) .
N1 C11 1.389(7) 3_655
N2 C20 1.410(10) .
C1 C6 1.359(14) .
C1 C2 1.364(13) .
C1 C1 1.502(9) 7
C2 C3 1.406(13) .
C2 C8 1.505(9) .
C3 C4 1.369(14) .
C4 C5 1.368(14) .
C4 C7 1.496(8) .
C5 C6 1.415(14) .
C6 C8A 1.500(10) .
C9 O3 1.310(11) 3_655
C9 C10 1.394(19) .
C10 C11 1.393(5) 3_655
C10 C11 1.393(5) .
C11 C12 1.389(7) .
C11 N1 1.389(7) 3_655
C12 C13 1.388(7) .
C13 N1 1.388(7) 3_655
C13 C12 1.388(7) 3_655
C13 C13 1.488(9) 5_556
C14 O5 1.268(8) 11
C14 C15 1.497(9) .
C15 C16 1.388(6) .
C15 C16 1.388(6) 6_655
C16 C17 1.398(7) .
C17 C18 1.392(6) .
C18 C17 1.392(6) 6_655
C18 C19 1.501(8) .
C19 C20 1.392(4) 6_655
C19 C20 1.392(4) .
C19 C20 1.392(4) 13_655
C19 C20 1.392(4) 11
C20 C20 1.398(8) 14_565
C20 C20 1.580(12) 11
C20 C20 1.822(12) 13_655
