#------------------------------------------------------------------------------
#$Date: 2017-09-19 04:44:24 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120669.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_7120669
loop_
_publ_author_name
'Chen, Cheng-Xia'
'Qiu, Qian-feng'
'Cao, Chen-Chen'
'Pan, Mei'
'Wang, Hai-Ping'
'Jiang, Ji-Jun'
'Wei, Zhang-Wen'
'Zhu, Kelong'
'Li, Guangqin'
'Su, Cheng-Yong'
_publ_section_title
;
 Stepwise Engineering Pore Environment and Enhancing CO2/R22 Adsorption
 Capacity through Dynamic Spacer Installation and Functionality
 Modification
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06352K
_journal_year                    2017
_chemical_formula_moiety         'C102 H74 N6 O32 Zr6'
_chemical_formula_sum            'C102 H74 N6 O32 Zr6'
_chemical_formula_weight         2442.99
_chemical_name_common            LIFM-92
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-15 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.10920(10)
_cell_length_b                   23.10920(10)
_cell_length_c                   18.7957(3)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.0930
_cell_measurement_theta_min      4.2640
_cell_volume                     10037.56(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 0.983
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19865
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.044
_diffrn_reflns_theta_max         65.044
_diffrn_reflns_theta_min         3.826
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70854
_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    0.808
_exptl_crystal_description       Block
_exptl_crystal_F_000             2448
_exptl_crystal_recrystallization_method 'Solvothermal Reaction'
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0581
_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)+(0.1258P)²+22.3044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             4585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06352k2.cif
_cod_data_source_block           LIFM-92
_cod_original_cell_volume        10037.57(18)
_cod_database_code               7120669
_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 0.42456(2) 0.0000 0.09255(3) 0.0285(2) Uani 1 2 d S T P . .
Zr2 Zr 0.5000 0.10789(3) 0.0000 0.0181(2) Uani 1 4 d S T P . .
O1 O 0.39157(19) 0.08352(17) 0.1349(2) 0.0641(13) Uani 1 1 d . . . . .
O2 O 0.44111(16) 0.15618(15) 0.0728(2) 0.0444(9) Uani 1 1 d . . . . .
O3 O 0.4456(4) 0.0000 0.2057(3) 0.092(3) Uani 1 2 d S TU P . .
O4 O 0.3320(2) 0.0000 0.0621(4) 0.074(2) Uani 1 2 d S TU P . .
O5 O 0.5000 0.0536(3) 0.0930(4) 0.0619(19) Uani 1 2 d S T P . .
O6 O 0.4251(3) 0.0536(3) 0.0000 0.071(2) Uani 1 2 d S T P . .
N1 N 0.0000 0.1526(4) 0.0000 0.403(9) Uani 1 4 d DS TU P A 1
N2 N 0.0178(10) 0.2030(5) 0.0000 0.428(10) Uani 0.5 2 d DS TU P A 1
N3 N 0.0000 0.2505(5) 0.0000 0.444(11) Uani 1 4 d DS TU P A 1
C1 C 0.3006(2) 0.2601(2) 0.2310(3) 0.098(2) Uani 1 1 d D U . . .
C2 C 0.3001(3) 0.2027(3) 0.2508(3) 0.114(2) Uani 1 1 d D U . . .
H2 H 0.2765 0.1904 0.2893 0.137 Uiso 0.667(12) 1 calc R U P B 2
C3 C 0.3344(3) 0.1627(2) 0.2146(3) 0.105(2) Uani 1 1 d D U . . .
H3 H 0.3341 0.1231 0.2283 0.126 Uiso 1 1 calc R U . . .
C4 C 0.3690(3) 0.1809(2) 0.1584(3) 0.0724(17) Uani 1 1 d D U . . .
C5 C 0.3698(3) 0.2385(2) 0.1386(3) 0.086(2) Uani 1 1 d D U . . .
H5 H 0.3939 0.2509 0.1005 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3352(3) 0.2786(2) 0.1748(4) 0.102(2) Uani 1 1 d D U . . .
H6 H 0.3353 0.3182 0.1611 0.122 Uiso 0.333(12) 1 calc R U P B 1
C7 C 0.4034(3) 0.1362(3) 0.1185(4) 0.0569(15) Uani 1 1 d . U . . .
C8 C 0.2647(6) 0.1768(9) 0.3109(6) 0.134(4) Uani 0.333(12) 1 d D U P B 1
H8A H 0.2723 0.1351 0.3138 0.201 Uiso 0.333(12) 1 calc R U P B 1
H8B H 0.2755 0.1952 0.3559 0.201 Uiso 0.333(12) 1 calc R U P B 1
H8C H 0.2235 0.1832 0.3017 0.201 Uiso 0.333(12) 1 calc R U P B 1
C9 C 0.5000 0.0000 0.2326(6) 0.120(4) Uani 1 4 d DS TU P . .
C10 C 0.5000 0.0000 0.3118(4) 0.147(5) Uani 1 4 d DS TU P . .
C11 C 0.4550(4) 0.0265(6) 0.3485(4) 0.171(6) Uani 0.5 1 d D U P D .
H11 H 0.4243 0.0445 0.3231 0.205 Uiso 0.5 1 calc R U P . .
C12 C 0.4550(4) 0.0265(6) 0.4228(5) 0.185(7) Uani 0.5 1 d D U P . .
H12 H 0.4243 0.0446 0.4481 0.222 Uiso 0.25 1 calc R U P C 2
C13 C 0.5000 0.0000 0.4600(2) 0.195(7) Uani 1 4 d DS TU P D .
C14 C 0.4052(9) 0.0558(13) 0.4593(10) 0.204(11) Uani 0.25 1 d D U P D 1
H14A H 0.3787 0.0715 0.4235 0.306 Uiso 0.25 1 calc R U P D 1
H14B H 0.3847 0.0277 0.4891 0.306 Uiso 0.25 1 calc R U P D 1
H14C H 0.4199 0.0874 0.4891 0.306 Uiso 0.25 1 calc R U P D 1
C15 C 0.3090(4) 0.0000 0.0000 0.098(3) Uani 1 4 d DS TU P . .
C16 C 0.2447(3) 0.0000 0.0000 0.141(4) Uani 1 4 d DS TU P . .
C17 C 0.2151(4) 0.0000 0.0641(2) 0.187(5) Uani 1 2 d DS TU P . .
H17 H 0.2358 0.0000 0.1077 0.225 Uiso 1 2 calc R U P . .
C18 C 0.1547(4) 0.0000 0.0641(2) 0.231(6) Uani 1 2 d DS TU P . .
H18 H 0.1342 0.0000 0.1079 0.277 Uiso 1 2 calc R U P . .
C19 C 0.1246(3) 0.0000 0.0000 0.265(7) Uani 1 4 d DS TU P . .
C20 C 0.06013(18) 0.0000 0.0000 0.298(7) Uani 1 4 d DS TU P . .
C21 C 0.03088(17) 0.05177(14) 0.0000 0.335(8) Uani 1 2 d DS TU P . .
H21 H 0.0516 0.0873 0.0000 0.402 Uiso 0.5 2 calc R U P E 2
C22 C 0.0540(5) 0.1146(4) 0.0000 0.374(9) Uani 0.5 2 d DS TU P A 1
H22A H 0.0777 0.1221 0.0428 0.449 Uiso 0.25 1 calc R U P A 1
H22B H 0.0777 0.1221 -0.0428 0.449 Uiso 0.25 1 calc R U P A 1
C8A C 0.3383(5) 0.3408(4) 0.1487(6) 0.134(4) Uani 0.667(12) 1 d D U P B 2
H8A1 H 0.3654 0.3433 0.1088 0.201 Uiso 0.667(12) 1 calc R U P B 2
H8A2 H 0.2998 0.3533 0.1331 0.201 Uiso 0.667(12) 1 calc R U P B 2
H8A3 H 0.3516 0.3658 0.1875 0.201 Uiso 0.667(12) 1 calc R U P B 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'
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 70.9(3) . 5
O6 Zr1 O5 109.5(3) . 3_655
O6 Zr1 O5 70.3(2) 5 3_655
O6 Zr1 O5 70.3(2) . .
O6 Zr1 O5 109.5(3) 5 .
O5 Zr1 O5 70.7(3) 3_655 .
O6 Zr1 O3 142.45(14) . .
O6 Zr1 O3 142.45(14) 5 .
O5 Zr1 O3 79.3(3) 3_655 .
O5 Zr1 O3 79.3(3) . .
O6 Zr1 O4 78.2(3) . .
O6 Zr1 O4 78.2(3) 5 .
O5 Zr1 O4 142.07(13) 3_655 .
O5 Zr1 O4 142.07(13) . .
O3 Zr1 O4 117.9(3) . .
O6 Zr1 O1 142.86(18) . 14
O6 Zr1 O1 77.9(2) 5 14
O5 Zr1 O1 77.03(19) 3_655 14
O5 Zr1 O1 141.36(17) . 14
O3 Zr1 O1 74.20(17) . 14
O4 Zr1 O1 76.17(16) . 14
O6 Zr1 O1 77.9(2) . .
O6 Zr1 O1 142.86(18) 5 .
O5 Zr1 O1 141.36(17) 3_655 .
O5 Zr1 O1 77.03(19) . .
O3 Zr1 O1 74.20(17) . .
O4 Zr1 O1 76.17(16) . .
O1 Zr1 O1 120.6(2) 14 .
O6 Zr1 Zr1 35.43(14) . 11
O6 Zr1 Zr1 35.43(14) 5 11
O5 Zr1 Zr1 90.22(18) 3_655 11
O5 Zr1 Zr1 90.22(18) . 11
O3 Zr1 Zr1 167.1(3) . 11
O4 Zr1 Zr1 75.0(2) . 11
O1 Zr1 Zr1 110.97(12) 14 11
O1 Zr1 Zr1 110.97(12) . 11
O6 Zr1 Zr1 89.64(19) . 3_655
O6 Zr1 Zr1 89.64(19) 5 3_655
O5 Zr1 Zr1 35.37(13) 3_655 3_655
O5 Zr1 Zr1 35.37(13) . 3_655
O3 Zr1 Zr1 77.1(3) . 3_655
O4 Zr1 Zr1 165.0(2) . 3_655
O1 Zr1 Zr1 110.06(12) 14 3_655
O1 Zr1 Zr1 110.06(12) . 3_655
Zr1 Zr1 Zr1 90.0 11 3_655
O6 Zr1 Zr2 90.28(19) . 9_655
O6 Zr1 Zr2 34.91(14) 5 9_655
O5 Zr1 Zr2 35.35(15) 3_655 9_655
O5 Zr1 Zr2 90.46(17) . 9_655
O3 Zr1 Zr2 111.89(17) . 9_655
O4 Zr1 Zr2 110.64(14) . 9_655
O1 Zr1 Zr2 74.36(11) 14 9_655
O1 Zr1 Zr2 165.05(11) . 9_655
Zr1 Zr1 Zr2 60.241(9) 11 9_655
Zr1 Zr1 Zr2 60.167(9) 3_655 9_655
O6 Zr1 Zr2 34.92(14) . .
O6 Zr1 Zr2 90.28(19) 5 .
O5 Zr1 Zr2 90.46(17) 3_655 .
O5 Zr1 Zr2 35.35(15) . .
O3 Zr1 Zr2 111.89(17) . .
O4 Zr1 Zr2 110.64(14) . .
O1 Zr1 Zr2 165.05(11) 14 .
O1 Zr1 Zr2 74.36(11) . .
Zr1 Zr1 Zr2 60.241(9) 11 .
Zr1 Zr1 Zr2 60.167(9) 3_655 .
Zr2 Zr1 Zr2 90.704(18) 9_655 .
O6 Zr2 O6 108.0(4) 13_655 .
O6 Zr2 O5 69.96(14) 13_655 .
O6 Zr2 O5 69.95(14) . .
O6 Zr2 O5 69.95(14) 13_655 11
O6 Zr2 O5 69.95(14) . 11
O5 Zr2 O5 108.6(4) . 11
O6 Zr2 O2 141.99(10) 13_655 .
O6 Zr2 O2 78.47(19) . .
O5 Zr2 O2 78.07(18) . .
O5 Zr2 O2 142.25(10) 11 .
O6 Zr2 O2 78.47(19) 13_655 13_655
O6 Zr2 O2 141.99(10) . 13_655
O5 Zr2 O2 78.07(18) . 13_655
O5 Zr2 O2 142.25(10) 11 13_655
O2 Zr2 O2 75.22(19) . 13_655
O6 Zr2 O2 141.99(10) 13_655 11
O6 Zr2 O2 78.47(19) . 11
O5 Zr2 O2 142.25(10) . 11
O5 Zr2 O2 78.07(18) 11 11
O2 Zr2 O2 75.8(2) . 11
O2 Zr2 O2 119.9(2) 13_655 11
O6 Zr2 O2 78.47(19) 13_655 6_655
O6 Zr2 O2 141.99(10) . 6_655
O5 Zr2 O2 142.25(10) . 6_655
O5 Zr2 O2 78.07(18) 11 6_655
O2 Zr2 O2 119.9(2) . 6_655
O2 Zr2 O2 75.8(2) 13_655 6_655
O2 Zr2 O2 75.22(19) 11 6_655
O6 Zr2 Zr1 89.12(19) 13_655 .
O6 Zr2 Zr1 34.86(11) . .
O5 Zr2 Zr1 35.09(10) . .
O5 Zr2 Zr1 89.31(17) 11 .
O2 Zr2 Zr1 75.38(10) . .
O2 Zr2 Zr1 110.79(10) 13_655 .
O2 Zr2 Zr1 110.93(10) 11 .
O2 Zr2 Zr1 164.68(10) 6_655 .
O6 Zr2 Zr1 89.12(19) 13_655 11
O6 Zr2 Zr1 34.86(11) . 11
O5 Zr2 Zr1 89.31(17) . 11
O5 Zr2 Zr1 35.09(10) 11 11
O2 Zr2 Zr1 110.93(10) . 11
O2 Zr2 Zr1 164.68(10) 13_655 11
O2 Zr2 Zr1 75.38(10) 11 11
O2 Zr2 Zr1 110.79(10) 6_655 11
Zr1 Zr2 Zr1 59.518(19) . 11
O6 Zr2 Zr1 34.86(11) 13_655 9_655
O6 Zr2 Zr1 89.12(19) . 9_655
O5 Zr2 Zr1 89.31(17) . 9_655
O5 Zr2 Zr1 35.09(10) 11 9_655
O2 Zr2 Zr1 164.68(10) . 9_655
O2 Zr2 Zr1 110.93(10) 13_655 9_655
O2 Zr2 Zr1 110.79(10) 11 9_655
O2 Zr2 Zr1 75.38(10) 6_655 9_655
Zr1 Zr2 Zr1 89.295(18) . 9_655
Zr1 Zr2 Zr1 59.666(19) 11 9_655
O6 Zr2 Zr1 34.86(11) 13_655 3_655
O6 Zr2 Zr1 89.12(19) . 3_655
O5 Zr2 Zr1 35.09(10) . 3_655
O5 Zr2 Zr1 89.31(17) 11 3_655
O2 Zr2 Zr1 110.79(10) . 3_655
O2 Zr2 Zr1 75.38(10) 13_655 3_655
O2 Zr2 Zr1 164.68(10) 11 3_655
O2 Zr2 Zr1 110.93(10) 6_655 3_655
Zr1 Zr2 Zr1 59.666(19) . 3_655
Zr1 Zr2 Zr1 89.296(18) 11 3_655
Zr1 Zr2 Zr1 59.519(19) 9_655 3_655
C7 O1 Zr1 131.6(3) . .
C7 O2 Zr2 129.3(3) . .
C9 O3 Zr1 124.8(7) . .
C15 O4 Zr1 129.5(6) . .
Zr1 O5 Zr1 109.3(3) 3_655 .
Zr1 O5 Zr2 109.6(2) 3_655 .
Zr1 O5 Zr2 109.6(2) . .
Zr1 O6 Zr1 109.1(3) . 11
Zr1 O6 Zr2 110.2(2) . .
Zr1 O6 Zr2 110.2(2) 11 .
N2 N1 N2 39(2) . 13
N2 N1 C22 105.7(11) . .
N2 N1 C22 144.5(12) 13 .
N2 N1 C22 144.5(12) . 13
N2 N1 C22 105.7(11) 13 13
C22 N1 C22 109.8(10) . 13
N2 N2 N3 69.5(11) 13 .
N2 N2 N1 70.6(11) 13 .
N3 N2 N1 140(2) . .
N2 N3 N2 41(2) . 13
C2 C1 C6 120.4(4) . .
C2 C1 C1 117.7(5) . 7
C6 C1 C1 121.8(5) . 7
C1 C2 C3 120.1(4) . .
C1 C2 C8 125.9(9) . .
C3 C2 C8 114.1(9) . .
C4 C3 C2 119.8(4) . .
C5 C4 C3 120.3(4) . .
C5 C4 C7 121.3(5) . .
C3 C4 C7 118.4(5) . .
C4 C5 C6 119.8(4) . .
C1 C6 C5 119.6(4) . .
C1 C6 C8A 124.2(6) . .
C5 C6 C8A 116.2(6) . .
O1 C7 O2 129.3(5) . .
O1 C7 C4 114.8(5) . .
O2 C7 C4 116.0(5) . .
O3 C9 O3 136.2(11) . 3_655
O3 C9 C10 111.9(5) . .
O3 C9 C10 111.9(5) 3_655 .
C11 C10 C11 52.2(12) 13_655 3_655
C11 C10 C11 120.5(6) 13_655 14
C11 C10 C11 96.9(11) 3_655 14
C11 C10 C11 96.9(11) 13_655 .
C11 C10 C11 120.5(6) 3_655 .
C11 C10 C11 52.2(12) 14 .
C11 C10 C9 119.8(3) 13_655 .
C11 C10 C9 119.8(3) 3_655 .
C11 C10 C9 119.8(3) 14 .
C11 C10 C9 119.8(3) . .
C10 C11 C12 119.8(5) . .
C10 C11 C12 94.8(8) . 14
C12 C11 C12 41.3(7) . 14
C13 C12 C11 120.1(4) . .
C13 C12 C14 122.7(9) . .
C11 C12 C14 117.2(8) . .
C13 C12 C11 95.0(8) . 14
C11 C12 C11 41.2(7) . 14
C14 C12 C11 129.9(8) . 14
C12 C13 C12 52.1(12) 14 .
C12 C13 C12 119.9(6) 14 13_655
C12 C13 C12 96.4(10) . 13_655
C12 C13 C12 96.4(10) 14 3_655
C12 C13 C12 119.9(6) . 3_655
C12 C13 C12 52.1(12) 13_655 3_655
C12 C13 C13 120.1(3) 14 5_556
C12 C13 C13 120.1(3) . 5_556
C12 C13 C13 120.1(3) 13_655 5_556
C12 C13 C13 120.1(3) 3_655 5_556
O4 C15 O4 131.0(9) . 11
O4 C15 C16 114.5(5) . .
O4 C15 C16 114.5(5) 11 .
C17 C16 C17 120.8(6) 5 .
C17 C16 C15 119.6(3) 5 .
C17 C16 C15 119.6(3) . .
C16 C17 C18 119.7(4) . .
C19 C18 C17 119.9(4) . .
C18 C19 C18 120.1(6) . 5
C18 C19 C20 120.0(3) . .
C18 C19 C20 120.0(3) 5 .
C21 C20 C21 121.1(4) 14 .
C21 C20 C19 119.5(2) 14 .
C21 C20 C19 119.5(2) . .
C20 C21 C21 119.5(2) . 6
C20 C21 C22 130.4(5) . .
C21 C21 C22 110.2(4) 6 .
N1 C22 C21 104.9(8) . .
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) .
Zr1 O6 2.135(4) 5
Zr1 O5 2.138(3) 3_655
Zr1 O5 2.138(3) .
Zr1 O3 2.182(7) .
Zr1 O4 2.214(6) .
Zr1 O1 2.222(4) 14
Zr1 O1 2.222(4) .
Zr1 Zr1 3.4790(11) 11
Zr1 Zr1 3.4869(10) 3_655
Zr1 Zr2 3.5045(5) 9_655
Zr1 Zr2 3.5046(5) .
Zr2 O6 2.138(5) 13_655
Zr2 O6 2.138(5) .
Zr2 O5 2.152(5) .
Zr2 O5 2.152(5) 11
Zr2 O2 2.230(3) .
Zr2 O2 2.230(3) 13_655
Zr2 O2 2.230(3) 11
Zr2 O2 2.230(3) 6_655
Zr2 Zr1 3.5046(5) 11
Zr2 Zr1 3.5046(5) 9_655
Zr2 Zr1 3.5046(5) 3_655
O1 C7 1.286(7) .
O2 C7 1.307(7) .
O3 C9 1.354(10) .
O4 C15 1.284(8) .
O5 Zr1 2.138(3) 3_655
O6 Zr1 2.135(4) 11
N1 N2 1.235(10) .
N1 N2 1.235(10) 13
N1 C22 1.524(8) .
N1 C22 1.524(8) 13
N2 N2 0.82(5) 13
N2 N3 1.172(10) .
N3 N2 1.172(10) 13
C1 C2 1.379(6) .
C1 C6 1.391(6) .
C1 C1 1.504(9) 7
C2 C3 1.394(6) .
C2 C8 1.518(9) .
C3 C4 1.390(6) .
C4 C5 1.383(6) .
C4 C7 1.504(7) .
C5 C6 1.402(6) .
C6 C8A 1.519(8) .
C9 O3 1.354(10) 3_655
C9 C10 1.488(9) .
C10 C11 1.391(6) 13_655
C10 C11 1.391(6) 3_655
C10 C11 1.391(6) 14
C10 C11 1.391(6) .
C11 C12 1.397(7) .
C11 C12 1.858(18) 14
C12 C13 1.395(6) .
C12 C14 1.500(10) .
C12 C11 1.858(18) 14
C13 C12 1.395(6) 14
C13 C12 1.395(6) 13_655
C13 C12 1.395(6) 3_655
C13 C13 1.503(9) 5_556
C15 O4 1.284(8) 11
C15 C16 1.484(8) .
C16 C17 1.385(5) 5
C16 C17 1.385(5) .
C17 C18 1.395(7) .
C18 C19 1.391(6) .
C19 C18 1.391(6) 5
C19 C20 1.491(8) .
C20 C21 1.374(4) 14
C20 C21 1.374(4) .
C21 C21 1.427(8) 6
C21 C22 1.547(10) .
