#------------------------------------------------------------------------------
#$Date: 2017-09-19 04:44:24 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120668.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_7120668
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         'C104 H76 N12 O34 Zr6'
_chemical_formula_sum            'C104 H76 N12 O34 Zr6'
_chemical_formula_weight         2585.08
_chemical_name_common            LIFM-94
_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
;
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                   23.0742(4)
_cell_length_b                   23.0742(4)
_cell_length_c                   18.6187(8)
_cell_measurement_reflns_used    6601
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.9040
_cell_measurement_theta_min      4.2700
_cell_volume                     9912.9(5)
_computing_structure_refinement  '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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0538
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19426
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        65.298
_diffrn_reflns_theta_max         65.298
_diffrn_reflns_theta_min         3.831
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58534
_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    0.866
_exptl_crystal_description       Block
_exptl_crystal_F_000             2592
_exptl_crystal_recrystallization_method 'Solvothermal Reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.870
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     475
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0926
_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)+(0.1465P)²+90.1019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3299
_reflns_number_total             4560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06352k2.cif
_cod_data_source_block           LIFM-94
_cod_database_code               7120668
_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 0.10726(4) 0.0000 0.0237(3) Uani 1 4 d S T P A .
Zr2 Zr 0.42413(5) 0.0000 0.09336(7) 0.0577(5) Uani 1 2 d S T P . .
O1 O 0.4416(2) 0.1563(2) 0.0725(3) 0.0507(15) Uani 1 1 d . U . . .
O2 O 0.3932(4) 0.0864(3) 0.1311(5) 0.103(3) Uani 1 1 d . U . . .
O3 O 0.4106(12) 0.0000 0.199(2) 0.137(8) Uani 0.5 2 d DS TU P A 1
O4 O 0.3056(11) 0.0000 0.2068(18) 0.147(9) Uani 0.5 2 d DS TU P . .
O5 O 0.3338(13) 0.0000 0.0892(12) 0.105(6) Uani 0.5 2 d DS TU P A .
O6 O 0.3238(13) 0.0000 -0.0430(12) 0.114(6) Uani 0.5 2 d DS TU P A .
O7 O 0.4242(5) 0.0529(4) 0.0000 0.082(3) Uani 1 2 d S T P A .
O8 O 0.5000 0.0518(4) 0.0948(6) 0.077(3) Uani 1 2 d S T P A .
O9 O 0.4478(13) 0.0000 0.2205(10) 0.074(6) Uani 0.5 2 d S T P A 2
N1 N 0.0693(2) 0.1621(8) 0.1243(15) 0.270(9) Uani 0.5 1 d D U P . .
N2 N 0.0733(17) 0.1619(14) 0.1894(15) 0.285(10) Uani 0.5 1 d D U P . .
N3 N 0.094(2) 0.1562(19) 0.2452(15) 0.312(13) Uani 0.5 1 d D U P . .
C1 C 0.3020(4) 0.2622(3) 0.2303(5) 0.107(3) Uani 1 1 d D U . . .
C2 C 0.3020(4) 0.2046(4) 0.2512(5) 0.120(3) Uani 1 1 d D U . . .
H2 H 0.2785 0.1923 0.2903 0.144 Uiso 0.697(18) 1 calc R U P B 2
C3 C 0.3365(4) 0.1647(3) 0.2152(5) 0.114(3) Uani 1 1 d D U . . .
H3 H 0.3365 0.1252 0.2295 0.136 Uiso 1 1 calc R U . . .
C4 C 0.3710(4) 0.1826(3) 0.1580(5) 0.091(3) Uani 1 1 d D U . . .
C5 C 0.3710(4) 0.2401(3) 0.1371(5) 0.093(3) Uani 1 1 d D U . . .
H5 H 0.3947 0.2523 0.0982 0.112 Uiso 1 1 calc R U . . .
C6 C 0.3363(4) 0.2803(3) 0.1733(5) 0.103(3) Uani 1 1 d D U . . .
H6 H 0.3362 0.3198 0.1589 0.124 Uiso 0.303(18) 1 calc R U P B 1
C7 C 0.4048(5) 0.1384(4) 0.1162(7) 0.079(2) Uani 1 1 d . U . . .
C8 C 0.2661(8) 0.1816(12) 0.3124(8) 0.136(9) Uani 0.303(18) 1 d D U P B 1
H8A H 0.2404 0.2123 0.3302 0.204 Uiso 0.303(18) 1 calc R U P B 1
H8B H 0.2917 0.1687 0.3513 0.204 Uiso 0.303(18) 1 calc R U P B 1
H8C H 0.2427 0.1488 0.2956 0.204 Uiso 0.303(18) 1 calc R U P B 1
C9 C 0.3592(10) 0.0000 0.2294(7) 0.149(7) Uani 0.5 2 d DS TU P A 1
C10 C 0.3597(8) 0.0000 0.3099(4) 0.161(7) Uani 0.5 2 d DS TU P . .
C11 C 0.4120(8) 0.0000 0.3469(4) 0.165(8) Uani 0.5 2 d DS TU P A .
H11 H 0.4476 0.0000 0.3213 0.198 Uiso 0.5 2 calc R U P . .
C12 C 0.4121(8) 0.0000 0.4218(3) 0.172(8) Uani 0.5 2 d DS TU P . .
H12 H 0.4478 0.0000 0.4471 0.206 Uiso 0.25 2 calc R U P A 2
C13 C 0.3600(8) 0.0000 0.4595(2) 0.174(8) Uani 0.5 2 d DS TU P A .
C14 C 0.3078(8) 0.0000 0.4219(4) 0.173(8) Uani 0.5 2 d DS TU P . .
H14 H 0.2721 0.0000 0.4475 0.208 Uiso 0.25 2 calc R U P A 1
C15 C 0.3076(8) 0.0000 0.3473(5) 0.168(8) Uani 0.5 2 d DS TU P A .
H15 H 0.2719 0.0000 0.3218 0.201 Uiso 0.5 2 calc R U P . .
C16 C 0.4686(8) 0.0000 0.4610(2) 0.173(10) Uani 0.25 2 d DS TU P A 1
H16D H 0.4909 -0.0346 0.4481 0.208 Uiso 0.25 1 d DR U P A 1
H16E H 0.4616 0.0000 0.5129 0.208 Uiso 0.25 2 d DR U P A 1
C17 C 0.3091(7) 0.0000 0.0257(13) 0.128(5) Uani 0.5 2 d DS TU P . .
C18 C 0.2446(7) 0.0000 0.041(2) 0.152(6) Uani 0.5 2 d DS TU P A .
C19 C 0.2250(9) 0.0000 0.1120(19) 0.165(6) Uani 0.5 2 d DS TU P A 1
H19 H 0.2521 0.0000 0.1504 0.198 Uiso 0.5 2 calc R U P A 1
C20 C 0.1658(11) 0.0000 0.1267(6) 0.177(7) Uani 0.5 2 d DS TU P A 1
H20 H 0.1527 0.0000 0.1750 0.213 Uiso 0.5 2 calc R U P A 1
C21 C 0.1260(5) 0.0000 0.0706(7) 0.189(7) Uani 0.5 2 d DS TU P . .
C22 C 0.1454(12) 0.0000 0.0000 0.179(7) Uani 1 4 d DS TU P A 2
H22 H 0.1182 0.0000 -0.0383 0.215 Uiso 0.5 2 calc R U P A 2
C23 C 0.2046(14) 0.0000 -0.0149(15) 0.167(6) Uani 0.5 2 d DS TU P A 2
H23 H 0.2178 0.0000 -0.0632 0.201 Uiso 0.5 2 calc R U P A 2
C24 C 0.0606(2) 0.0000 0.0798(12) 0.206(7) Uani 0.5 2 d DS TU P A .
C25 C 0.03024(18) 0.05232(15) 0.0798(12) 0.226(8) Uani 0.5 1 d D U P . .
C26 C 0.0629(8) 0.1086(6) 0.0798(12) 0.247(9) Uani 0.5 1 d D U P A .
H26A H 0.1035 0.0955 0.0751 0.297 Uiso 0.5 1 calc R U P . .
H26B H 0.0529 0.1248 0.0321 0.297 Uiso 0.5 1 calc R U P . .
C8A C 0.3387(7) 0.3421(4) 0.1471(10) 0.145(7) Uani 0.697(18) 1 d D U P B 2
H8A1 H 0.2993 0.3566 0.1398 0.218 Uiso 0.697(18) 1 calc R U P B 2
H8A2 H 0.3600 0.3437 0.1016 0.218 Uiso 0.697(18) 1 calc R U P B 2
H8A3 H 0.3585 0.3661 0.1830 0.218 Uiso 0.697(18) 1 calc R U P B 2
C16A C 0.2512(9) 0.0000 0.4612(3) 0.177(12) Uani 0.25 2 d DS TU P A 2
H16A H 0.2193 0.0000 0.4265 0.266 Uiso 0.25 2 calc R U P A 2
H16B H 0.2487 0.0347 0.4914 0.266 Uiso 0.125 1 calc R U P A 2
H16C H 0.2487 -0.0347 0.4914 0.266 Uiso 0.125 1 calc R U P A 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
O7 Zr1 O7 108.8(7) . 13_655
O7 Zr1 O8 70.0(2) . .
O7 Zr1 O8 70.0(2) 13_655 .
O7 Zr1 O8 70.0(2) . 11
O7 Zr1 O8 70.0(2) 13_655 11
O8 Zr1 O8 108.1(6) . 11
O7 Zr1 O1 78.7(3) . .
O7 Zr1 O1 142.28(18) 13_655 .
O8 Zr1 O1 78.9(3) . .
O8 Zr1 O1 142.41(16) 11 .
O7 Zr1 O1 142.28(18) . 13_655
O7 Zr1 O1 78.7(3) 13_655 13_655
O8 Zr1 O1 78.9(3) . 13_655
O8 Zr1 O1 142.41(16) 11 13_655
O1 Zr1 O1 74.8(3) . 13_655
O7 Zr1 O1 78.7(3) . 11
O7 Zr1 O1 142.28(18) 13_655 11
O8 Zr1 O1 142.41(16) . 11
O8 Zr1 O1 78.9(3) 11 11
O1 Zr1 O1 75.0(3) . 11
O1 Zr1 O1 118.6(3) 13_655 11
O7 Zr1 O1 142.28(18) . 6_655
O7 Zr1 O1 78.7(3) 13_655 6_655
O8 Zr1 O1 142.41(16) . 6_655
O8 Zr1 O1 78.9(3) 11 6_655
O1 Zr1 O1 118.6(3) . 6_655
O1 Zr1 O1 75.0(3) 13_655 6_655
O1 Zr1 O1 74.8(3) 11 6_655
O7 Zr1 Zr2 34.95(17) . 11
O7 Zr1 Zr2 89.7(3) 13_655 11
O8 Zr1 Zr2 89.2(3) . 11
O8 Zr1 Zr2 35.07(15) 11 11
O1 Zr1 Zr2 111.10(15) . 11
O1 Zr1 Zr2 165.59(14) 13_655 11
O1 Zr1 Zr2 75.78(14) 11 11
O1 Zr1 Zr2 111.28(17) 6_655 11
O7 Zr1 Zr2 89.7(3) . 9_655
O7 Zr1 Zr2 34.95(17) 13_655 9_655
O8 Zr1 Zr2 89.2(3) . 9_655
O8 Zr1 Zr2 35.07(15) 11 9_655
O1 Zr1 Zr2 165.59(14) . 9_655
O1 Zr1 Zr2 111.10(15) 13_655 9_655
O1 Zr1 Zr2 111.28(17) 11 9_655
O1 Zr1 Zr2 75.78(14) 6_655 9_655
Zr2 Zr1 Zr2 60.12(4) 11 9_655
O7 Zr1 Zr2 89.7(3) . 3_655
O7 Zr1 Zr2 34.95(17) 13_655 3_655
O8 Zr1 Zr2 35.07(15) . 3_655
O8 Zr1 Zr2 89.2(3) 11 3_655
O1 Zr1 Zr2 111.28(17) . 3_655
O1 Zr1 Zr2 75.78(14) 13_655 3_655
O1 Zr1 Zr2 165.59(14) 11 3_655
O1 Zr1 Zr2 111.10(15) 6_655 3_655
Zr2 Zr1 Zr2 89.81(3) 11 3_655
Zr2 Zr1 Zr2 59.66(4) 9_655 3_655
O7 Zr1 Zr2 34.95(17) . .
O7 Zr1 Zr2 89.7(3) 13_655 .
O8 Zr1 Zr2 35.07(15) . .
O8 Zr1 Zr2 89.2(3) 11 .
O1 Zr1 Zr2 75.78(14) . .
O1 Zr1 Zr2 111.28(17) 13_655 .
O1 Zr1 Zr2 111.10(15) 11 .
O1 Zr1 Zr2 165.59(14) 6_655 .
Zr2 Zr1 Zr2 59.66(4) 11 .
Zr2 Zr1 Zr2 89.81(3) 9_655 .
Zr2 Zr1 Zr2 60.12(4) 3_655 .
O3 Zr2 O5 83.2(11) . .
O3 Zr2 O8 96.7(8) . 3_655
O5 Zr2 O8 145.7(2) . 3_655
O3 Zr2 O8 96.7(8) . .
O5 Zr2 O8 145.7(2) . .
O8 Zr2 O8 68.6(4) 3_655 .
O3 Zr2 O7 143.9(3) . .
O5 Zr2 O7 88.3(6) . .
O8 Zr2 O7 109.5(5) 3_655 .
O8 Zr2 O7 71.7(4) . .
O3 Zr2 O7 143.9(3) . 5
O5 Zr2 O7 88.3(6) . 5
O8 Zr2 O7 71.7(4) 3_655 5
O8 Zr2 O7 109.5(5) . 5
O7 Zr2 O7 70.2(4) . 5
O3 Zr2 O2 68.8(3) . 14
O5 Zr2 O2 72.1(3) . 14
O8 Zr2 O2 75.9(3) 3_655 14
O8 Zr2 O2 139.8(3) . 14
O7 Zr2 O2 140.5(3) . 14
O7 Zr2 O2 75.2(3) 5 14
O3 Zr2 O2 68.8(3) . .
O5 Zr2 O2 72.1(3) . .
O8 Zr2 O2 139.8(3) 3_655 .
O8 Zr2 O2 75.9(3) . .
O7 Zr2 O2 75.2(3) . .
O7 Zr2 O2 140.5(3) 5 .
O2 Zr2 O2 126.6(3) 14 .
O5 Zr2 O9 105.1(9) . .
O8 Zr2 O9 78.6(7) 3_655 .
O8 Zr2 O9 78.6(7) . .
O7 Zr2 O9 142.9(3) . .
O7 Zr2 O9 142.9(3) 5 .
O2 Zr2 O9 76.4(4) 14 .
O2 Zr2 O9 76.4(4) . .
O3 Zr2 O6 103.1(11) . 5
O5 Zr2 O6 19.9(10) . 5
O8 Zr2 O6 140.4(3) 3_655 5
O8 Zr2 O6 140.4(3) . 5
O7 Zr2 O6 72.1(6) . 5
O7 Zr2 O6 72.1(6) 5 5
O2 Zr2 O6 79.8(4) 14 5
O2 Zr2 O6 79.8(4) . 5
O9 Zr2 O6 125.1(9) . 5
O3 Zr2 Zr2 171.0(9) . 11
O5 Zr2 Zr2 87.8(6) . 11
O8 Zr2 Zr2 90.7(3) 3_655 11
O8 Zr2 Zr2 90.7(3) . 11
O7 Zr2 Zr2 35.1(2) . 11
O7 Zr2 Zr2 35.1(2) 5 11
O2 Zr2 Zr2 108.4(3) 14 11
O2 Zr2 Zr2 108.4(3) . 11
O9 Zr2 Zr2 167.0(7) . 11
O6 Zr2 Zr2 67.9(6) 5 11
O3 Zr2 Zr1 124.7(5) . .
O5 Zr2 Zr1 118.8(4) . .
O8 Zr2 Zr1 89.5(3) 3_655 .
O8 Zr2 Zr1 36.2(3) . .
O7 Zr2 Zr1 35.5(2) . .
O7 Zr2 Zr1 90.0(3) 5 .
O2 Zr2 Zr1 161.77(17) 14 .
O2 Zr2 Zr1 71.59(17) . .
O9 Zr2 Zr1 111.8(4) . .
O6 Zr2 Zr1 106.1(4) 5 .
Zr2 Zr2 Zr1 60.17(2) 11 .
C7 O1 Zr1 129.9(5) . .
C7 O2 Zr2 135.5(6) . .
C9 O3 Zr2 124(3) . .
O6 O5 C17 11(3) 5 .
O6 O5 Zr2 107(3) 5 .
C17 O5 Zr2 118.0(18) . .
C17 O6 Zr2 127(2) . 11
Zr2 O7 Zr2 109.8(4) . 11
Zr2 O7 Zr1 109.6(4) . .
Zr2 O7 Zr1 109.6(4) 11 .
Zr2 O8 Zr2 111.3(4) 3_655 .
Zr2 O8 Zr1 108.7(4) 3_655 .
Zr2 O8 Zr1 108.7(4) . .
N2 N1 C26 123.9(14) . .
N3 N2 N1 159(4) . .
C2 C1 C6 120.2(5) . .
C2 C1 C1 116.9(7) . 7
C6 C1 C1 122.8(7) . 7
C1 C2 C3 120.0(5) . .
C1 C2 C8 123.4(12) . .
C3 C2 C8 116.6(12) . .
C2 C3 C4 120.0(5) . .
C5 C4 C3 120.1(5) . .
C5 C4 C7 120.3(7) . .
C3 C4 C7 119.5(7) . .
C4 C5 C6 120.0(5) . .
C1 C6 C5 119.7(5) . .
C1 C6 C8A 123.5(9) . .
C5 C6 C8A 116.8(9) . .
O1 C7 O2 127.1(8) . .
O1 C7 C4 117.9(8) . .
O2 C7 C4 115.0(8) . .
O4 C9 O3 136(3) . .
O4 C9 C10 109(2) . .
O3 C9 C10 115(2) . .
C11 C10 C15 120.1(5) . .
C11 C10 C9 120.3(9) . .
C15 C10 C9 119.6(9) . .
C10 C11 C12 119.9(5) . .
C13 C12 C11 120.2(5) . .
C13 C12 C16 120.5(3) . .
C11 C12 C16 119.4(4) . .
C12 C13 C14 119.6(4) . .
C12 C13 C13 120.3(3) . 11_556
C14 C13 C13 120.1(3) . 11_556
C15 C14 C13 120.3(5) . .
C15 C14 C16A 119.1(6) . .
C13 C14 C16A 120.6(6) . .
C10 C15 C14 119.9(5) . .
C16 C16 C16 89.997(1) 3_655 5_556
C16 C16 C12 150.77(14) 3_655 .
C16 C16 C12 119.23(14) 5_556 .
O6 C17 O5 21(5) 5 .
O6 C17 O6 118(6) 5 .
O5 C17 O6 139(2) . .
O6 C17 C18 126(6) 5 .
O5 C17 C18 105(3) . .
O6 C17 C18 116(3) . .
O6 C17 C18 177(6) 5 5
O5 C17 C18 156(2) . 5
O6 C17 C18 65(2) . 5
C18 C17 C18 51(3) . 5
C19 C18 C17 120(3) . .
C23 C18 C17 120(3) . .
C19 C18 O6 108(3) . 5
C23 C18 O6 132(3) . 5
C17 C18 O6 12.0(16) . 5
C18 C19 C20 120.2(5) . .
C21 C20 C19 120.1(5) . .
C22 C21 C22 0(2) 5 .
C22 C21 C24 115.3(18) 5 .
C22 C21 C24 115.3(18) . .
C20 C21 C24 124.9(18) . .
C21 C22 C23 120.3(5) . .
C18 C23 C22 119.9(5) . .
C25 C24 C25 119.7(4) 14 .
C25 C24 C21 119.9(2) 14 .
C25 C24 C21 119.9(2) . .
C25 C25 C24 120.1(2) 13 .
C25 C25 C26 120.1(8) 13 .
C24 C25 C26 119.8(9) . .
N1 C26 C25 139.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O7 2.152(9) .
Zr1 O7 2.152(9) 13_655
Zr1 O8 2.180(10) .
Zr1 O8 2.180(10) 11
Zr1 O1 2.217(5) .
Zr1 O1 2.217(5) 13_655
Zr1 O1 2.217(5) 11
Zr1 O1 2.217(5) 6_655
Zr1 Zr2 3.4945(9) 11
Zr1 Zr2 3.4945(9) 9_655
Zr1 Zr2 3.4945(9) 3_655
Zr1 Zr2 3.4945(9) .
Zr2 O3 2.00(4) .
Zr2 O5 2.08(3) .
Zr2 O8 2.120(5) 3_655
Zr2 O8 2.120(5) .
Zr2 O7 2.125(6) .
Zr2 O7 2.125(6) 5
Zr2 O2 2.231(6) 14
Zr2 O2 2.231(6) .
Zr2 O9 2.428(18) .
Zr2 O6 2.50(3) 5
Zr2 Zr2 3.477(3) 11
O1 C7 1.247(11) .
O2 C7 1.260(11) .
O3 C9 1.311(10) .
O4 C9 1.305(10) .
O5 O6 0.89(4) 5
O5 C17 1.312(10) .
O6 C17 1.323(10) .
O6 Zr2 2.50(3) 11
O7 Zr2 2.125(6) 11
O8 Zr2 2.120(5) 3_655
N1 N2 1.217(10) .
N1 C26 1.493(10) .
N2 N3 1.146(10) .
C1 C2 1.386(7) .
C1 C6 1.388(7) .
C1 C1 1.493(12) 7
C2 C3 1.389(7) .
C2 C8 1.506(9) .
C3 C4 1.390(7) .
C4 C5 1.384(7) .
C4 C7 1.502(10) .
C5 C6 1.397(7) .
C6 C8A 1.508(9) .
C9 C10 1.499(10) .
C10 C11 1.389(8) .
C10 C15 1.390(8) .
C11 C12 1.394(7) .
C12 C13 1.392(7) .
C12 C16 1.4951(17) .
C13 C14 1.394(7) .
C13 C13 1.508(9) 11_556
C14 C15 1.390(8) .
C14 C16A 1.495(9) .
C16 C16 1.45(4) 3_655
C16 C16 1.452(9) 5_556
C17 O6 0.47(4) 5
C17 C18 1.516(10) .
C17 C18 1.94(3) 5
C18 C19 1.391(8) .
C18 C23 1.395(8) .
C18 O6 1.83(4) 5
C19 C20 1.392(8) .
C20 C21 1.391(8) .
C21 C22 1.389(8) 5
C21 C22 1.389(8) .
C21 C24 1.518(10) .
C22 C23 1.395(8) .
C24 C25 1.396(5) 14
C24 C25 1.396(5) .
C25 C25 1.396(8) 13
C25 C26 1.502(10) .
