#------------------------------------------------------------------------------
#$Date: 2022-05-09 03:23:21 +0300 (Mon, 09 May 2022) $
#$Revision: 275237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125328.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_4125328
loop_
_publ_author_name
'Zhang, Xin'
'Zhang, Xu'
'Johnson, Jacob A.'
'Chen, Yu-Sheng'
'Zhang, Jian'
_publ_section_title
;
 Highly Porous Zirconium Metal-Organic Frameworks with β-UH3-like
 Topology Based on Elongated Tetrahedral Linkers
;
_journal_coden_ASTM              JACSAT
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8380
_journal_page_last               8383
_journal_paper_doi               10.1021/jacs.6b04608
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C360 H96 B6 F84 O57 Zr13'
_chemical_formula_weight         8179.09
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.365(3)
_cell_length_b                   49.365(3)
_cell_length_c                   49.365(3)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.601
_cell_measurement_theta_min      4.314
_cell_volume                     120298(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            385503
_diffrn_reflns_theta_full        10.82
_diffrn_reflns_theta_max         10.82
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    0.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             16072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.00086(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8236
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.582
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3245
_reflns_number_gt                5823
_reflns_number_total             8236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04608_si_003.cif
_cod_data_source_block           NPF-201
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        120297(11)
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               4125328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.2500 0.464397(16) -0.035603(16) 0.1062(6) Uani 1 2 d S . .
Zr2 Zr 0.19962(4) 0.5000 0.0000 0.1164(8) Uani 1 4 d S . .
Zr3 Zr -0.02701(6) 0.97299(6) 0.02701(6) 0.500(4) Uani 1 3 d SU . .
O1 O 0.22216(17) 0.46032(17) 0.0000 0.128(3) Uani 1 2 d S . .
O2 O 0.27268(18) 0.46781(17) 0.0000 0.129(3) Uani 1 2 d S . .
O3 O 0.25187(16) 0.42023(15) -0.02423(17) 0.153(3) Uani 1 1 d . . .
O4 O 0.21111(18) 0.44804(17) -0.05269(15) 0.155(3) Uani 1 1 d . . .
O5 O 0.17675(18) 0.52756(16) 0.02887(18) 0.165(3) Uani 1 1 d . . .
O6 O 0.0178(8) 0.9566(6) 0.0000 0.294(8) Uani 0.50 2 d SPU . .
O7 O -0.0198(7) 0.9297(9) 0.0400(7) 0.499(16) Uani 0.50 1 d PDU . .
C1 C 0.2529(4) 0.4093(5) 0.0000 0.167(7) Uani 1 2 d S . .
C2 C 0.2617(4) 0.3789(4) 0.0000 0.168(7) Uani 1 2 d SD . .
C3 C 0.2660(4) 0.3652(3) 0.0259(3) 0.248(9) Uani 1 1 d D . .
H3 H 0.2656 0.3746 0.0423 0.298 Uiso 1 1 calc R . .
C4 C 0.2707(5) 0.3377(3) 0.0250(3) 0.298(12) Uani 1 1 d D . .
H4 H 0.2722 0.3277 0.0409 0.357 Uiso 1 1 calc R . .
C5 C 0.2732(6) 0.3249(4) 0.0000 0.252(13) Uani 1 2 d SD . .
C6 C 0.2783(7) 0.2963(4) 0.0000 0.274(14) Uani 1 2 d SD . .
C7 C 0.2856(5) 0.2732(4) 0.0000 0.259(13) Uani 1 2 d SD . .
C8 C 0.2937(6) 0.2481(5) 0.0000 0.276(11) Uani 1 2 d SDU . .
C9 C 0.2952(5) 0.2308(4) 0.0219(4) 0.318(10) Uani 1 1 d DU . .
C10 C 0.1869(3) 0.5460(4) 0.0462(4) 0.224(8) Uani 1 1 d DU . .
C11 C 0.16540(19) 0.5595(2) 0.0622(2) 0.224(6) Uani 1 1 d GDU . .
C12 C 0.17235(18) 0.5782(3) 0.0821(2) 0.269(7) Uani 1 1 d GDU . .
H12 H 0.1904 0.5808 0.0867 0.323 Uiso 1 1 calc R . .
C13 C 0.1523(3) 0.5929(2) 0.0953(2) 0.288(8) Uani 1 1 d GU . .
H13 H 0.1569 0.6053 0.1086 0.346 Uiso 1 1 calc R . .
C14 C 0.1252(2) 0.5889(2) 0.0885(3) 0.280(8) Uani 1 1 d GDU . .
C15 C 0.11826(17) 0.5702(3) 0.0686(3) 0.275(7) Uani 1 1 d GU . .
H15 H 0.1002 0.5676 0.0641 0.330 Uiso 1 1 calc R . .
C16 C 0.1384(2) 0.5555(2) 0.0555(2) 0.256(7) Uani 1 1 d GDU . .
H16 H 0.1337 0.5431 0.0421 0.307 Uiso 1 1 calc R . .
C17 C 0.1043(4) 0.6052(4) 0.1016(4) 0.278(9) Uani 1 1 d D . .
C18 C 0.0876(4) 0.6190(4) 0.1118(5) 0.308(9) Uani 1 1 d DU . .
C19 C 0.0666(2) 0.6370(3) 0.1228(3) 0.277(7) Uani 1 1 d GDU . .
C20 C 0.0568(3) 0.6317(2) 0.1486(3) 0.323(9) Uani 1 1 d GDU . .
C21 C 0.0364(3) 0.6478(3) 0.1596(2) 0.275(8) Uani 1 1 d GDU . .
C22 C 0.02595(19) 0.6693(2) 0.1446(2) 0.190(5) Uani 1 1 d GDU . .
C23 C 0.0358(3) 0.6746(2) 0.1188(2) 0.287(8) Uani 1 1 d GDU . .
C24 C 0.0561(3) 0.6584(3) 0.1079(2) 0.310(9) Uani 1 1 d GDU . .
C25 C 0.0000 0.7162(4) 0.1476(5) 0.224(8) Uani 1 2 d SDU . .
C26 C 0.0213(3) 0.7332(3) 0.1427(4) 0.320(9) Uani 1 1 d DU . .
C27 C 0.0213(3) 0.7596(4) 0.1351(5) 0.361(10) Uani 1 1 d DU . .
C28 C 0.0000 0.7757(5) 0.1291(7) 0.369(13) Uani 1 2 d SDU . .
C29 C 0.0000 0.8019(5) 0.1151(6) 0.339(16) Uani 1 2 d SD . .
C30 C 0.0000 0.8209(7) 0.1000(9) 0.52(2) Uani 1 2 d SDU . .
C31 C 0.0000 0.8471(6) 0.0857(11) 0.511(18) Uani 1 2 d SDU . .
C32 C -0.0236(4) 0.8621(4) 0.0863(7) 0.507(14) Uani 1 1 d DU . .
H32 H -0.0389 0.8561 0.0954 0.609 Uiso 1 1 calc R . .
C33 C -0.0232(3) 0.8866(5) 0.0726(7) 0.486(14) Uani 1 1 d DU . .
H33 H -0.0398 0.8948 0.0688 0.583 Uiso 1 1 calc R . .
C34 C 0.0000 0.8995(6) 0.0643(12) 0.479(16) Uani 1 2 d SDU . .
C35 C 0.0228(3) 0.6975(4) 0.2040(3) 0.254(8) Uani 1 1 d DU . .
C36 C 0.0000 0.9274(5) 0.0532(9) 0.439(17) Uani 1 2 d SDU . .
C37 C 0.0000 0.6932(4) 0.1886(3) 0.175(6) Uani 1 2 d SDU . .
F1 F 0.0277(4) 0.6434(3) 0.1826(3) 0.462(11) Uani 1 1 d DU . .
B1 B 0.0000 0.6873(4) 0.1557(3) 0.147(7) Uani 1 2 d SDU . .
F2 F 0.0658(4) 0.6117(4) 0.1633(3) 0.508(13) Uani 1 1 d DU . .
F3 F 0.0675(5) 0.6610(5) 0.0841(3) 0.357(13) Uani 0.50 1 d PDU . .
F4 F 0.0258(6) 0.6910(6) 0.1040(3) 0.409(17) Uani 0.50 1 d PDU . .
F5 F 0.0459(3) 0.7203(3) 0.1428(6) 0.543(15) Uani 1 1 d DU . .
F6 F 0.0451(4) 0.7737(3) 0.1310(5) 0.547(14) Uani 1 1 d DU . .
F7 F 0.0461(2) 0.6923(5) 0.1915(3) 0.466(13) Uani 1 1 d U . .
F8 F 0.2937(5) 0.2454(3) 0.0453(3) 0.524(14) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
B B 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr 0.1860 1.6070 '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
O2 Zr1 O2 98.7(4) 41_665 .
O2 Zr1 O1 71.1(3) 41_665 41_665
O2 Zr1 O1 71.6(3) . 41_665
O2 Zr1 O1 71.6(3) 41_665 .
O2 Zr1 O1 71.1(3) . .
O1 Zr1 O1 121.2(4) 41_665 .
O2 Zr1 O4 82.8(3) 41_665 .
O2 Zr1 O4 143.3(3) . .
O1 Zr1 O4 140.6(3) 41_665 .
O1 Zr1 O4 74.8(3) . .
O2 Zr1 O4 143.3(3) 41_665 18_554
O2 Zr1 O4 82.8(3) . 18_554
O1 Zr1 O4 74.8(3) 41_665 18_554
O1 Zr1 O4 140.6(3) . 18_554
O4 Zr1 O4 117.4(5) . 18_554
O2 Zr1 O3 144.6(3) 41_665 .
O2 Zr1 O3 81.2(3) . .
O1 Zr1 O3 139.1(3) 41_665 .
O1 Zr1 O3 75.1(3) . .
O4 Zr1 O3 77.3(3) . .
O4 Zr1 O3 72.0(3) 18_554 .
O2 Zr1 O3 81.2(3) 41_665 18_554
O2 Zr1 O3 144.6(3) . 18_554
O1 Zr1 O3 75.1(3) 41_665 18_554
O1 Zr1 O3 139.1(3) . 18_554
O4 Zr1 O3 72.0(3) . 18_554
O4 Zr1 O3 77.3(3) 18_554 18_554
O3 Zr1 O3 118.9(4) . 18_554
O2 Zr1 Zr1 85.4(2) 41_665 26
O2 Zr1 Zr1 32.8(2) . 26
O1 Zr1 Zr1 95.2(2) 41_665 26
O1 Zr1 Zr1 38.32(18) . 26
O4 Zr1 Zr1 112.0(2) . 26
O4 Zr1 Zr1 111.1(2) 18_554 26
O3 Zr1 Zr1 75.6(2) . 26
O3 Zr1 Zr1 165.4(2) 18_554 26
O2 Zr1 Zr1 32.8(2) 41_665 27_565
O2 Zr1 Zr1 85.4(2) . 27_565
O1 Zr1 Zr1 38.32(18) 41_665 27_565
O1 Zr1 Zr1 95.2(2) . 27_565
O4 Zr1 Zr1 111.1(2) . 27_565
O4 Zr1 Zr1 112.1(2) 18_554 27_565
O3 Zr1 Zr1 165.4(2) . 27_565
O3 Zr1 Zr1 75.6(2) 18_554 27_565
Zr1 Zr1 Zr1 90.0 26 27_565
O2 Zr1 Zr2 85.3(2) 41_665 41_665
O2 Zr1 Zr2 32.9(2) . 41_665
O1 Zr1 Zr2 38.6(2) 41_665 41_665
O1 Zr1 Zr2 94.98(19) . 41_665
O4 Zr1 Zr2 166.3(2) . 41_665
O4 Zr1 Zr2 76.3(2) 18_554 41_665
O3 Zr1 Zr2 109.3(2) . 41_665
O3 Zr1 Zr2 112.83(18) 18_554 41_665
Zr1 Zr1 Zr2 60.010(14) 26 41_665
Zr1 Zr1 Zr2 60.010(14) 27_565 41_665
O2 Zr1 Zr2 32.9(2) 41_665 .
O2 Zr1 Zr2 85.3(2) . .
O1 Zr1 Zr2 94.98(19) 41_665 .
O1 Zr1 Zr2 38.6(2) . .
O4 Zr1 Zr2 76.3(2) . .
O4 Zr1 Zr2 166.3(2) 18_554 .
O3 Zr1 Zr2 112.83(18) . .
O3 Zr1 Zr2 109.3(2) 18_554 .
Zr1 Zr1 Zr2 60.010(14) 26 .
Zr1 Zr1 Zr2 60.010(14) 27_565 .
Zr2 Zr1 Zr2 90.03(5) 41_665 .
O2 Zr2 O2 98.6(4) 19 41_665
O2 Zr2 O1 71.21(16) 19 27_565
O2 Zr2 O1 71.21(16) 41_665 27_565
O2 Zr2 O1 71.21(16) 19 .
O2 Zr2 O1 71.21(16) 41_665 .
O1 Zr2 O1 120.8(4) 27_565 .
O2 Zr2 O5 81.3(3) 19 27_565
O2 Zr2 O5 143.1(2) 41_665 27_565
O1 Zr2 O5 140.0(2) 27_565 27_565
O1 Zr2 O5 74.0(3) . 27_565
O2 Zr2 O5 81.3(3) 19 .
O2 Zr2 O5 143.1(2) 41_665 .
O1 Zr2 O5 74.0(3) 27_565 .
O1 Zr2 O5 140.0(2) . .
O5 Zr2 O5 73.6(4) 27_565 .
O2 Zr2 O5 143.1(2) 19 26
O2 Zr2 O5 81.3(3) 41_665 26
O1 Zr2 O5 74.0(3) 27_565 26
O1 Zr2 O5 140.0(2) . 26
O5 Zr2 O5 120.4(5) 27_565 26
O5 Zr2 O5 77.7(4) . 26
O2 Zr2 O5 143.1(2) 19 4_565
O2 Zr2 O5 81.3(3) 41_665 4_565
O1 Zr2 O5 140.0(2) 27_565 4_565
O1 Zr2 O5 74.0(3) . 4_565
O5 Zr2 O5 77.7(4) 27_565 4_565
O5 Zr2 O5 120.4(5) . 4_565
O5 Zr2 O5 73.6(4) 26 4_565
O2 Zr2 Zr1 32.84(9) 19 4_565
O2 Zr2 Zr1 85.28(19) 41_665 4_565
O1 Zr2 Zr1 38.38(13) 27_565 4_565
O1 Zr2 Zr1 94.9(2) . 4_565
O5 Zr2 Zr1 109.7(2) 27_565 4_565
O5 Zr2 Zr1 74.8(3) . 4_565
O5 Zr2 Zr1 111.5(2) 26 4_565
O5 Zr2 Zr1 164.8(3) 4_565 4_565
O2 Zr2 Zr1 32.84(9) 19 26
O2 Zr2 Zr1 85.28(19) 41_665 26
O1 Zr2 Zr1 94.9(2) 27_565 26
O1 Zr2 Zr1 38.38(13) . 26
O5 Zr2 Zr1 74.8(3) 27_565 26
O5 Zr2 Zr1 109.7(2) . 26
O5 Zr2 Zr1 164.8(3) 26 26
O5 Zr2 Zr1 111.5(2) 4_565 26
Zr1 Zr2 Zr1 59.98(3) 4_565 26
O2 Zr2 Zr1 85.28(19) 19 .
O2 Zr2 Zr1 32.84(8) 41_665 .
O1 Zr2 Zr1 94.9(2) 27_565 .
O1 Zr2 Zr1 38.38(13) . .
O5 Zr2 Zr1 111.5(2) 27_565 .
O5 Zr2 Zr1 164.8(3) . .
O5 Zr2 Zr1 109.7(2) 26 .
O5 Zr2 Zr1 74.8(3) 4_565 .
Zr1 Zr2 Zr1 89.96(5) 4_565 .
Zr1 Zr2 Zr1 59.98(3) 26 .
O2 Zr2 Zr1 85.28(19) 19 27_565
O2 Zr2 Zr1 32.84(9) 41_665 27_565
O1 Zr2 Zr1 38.38(13) 27_565 27_565
O1 Zr2 Zr1 94.9(2) . 27_565
O5 Zr2 Zr1 164.8(3) 27_565 27_565
O5 Zr2 Zr1 111.5(2) . 27_565
O5 Zr2 Zr1 74.8(3) 26 27_565
O5 Zr2 Zr1 109.7(2) 4_565 27_565
Zr1 Zr2 Zr1 59.98(3) 4_565 27_565
Zr1 Zr2 Zr1 89.97(5) 26 27_565
Zr1 Zr2 Zr1 59.98(3) . 27_565
O6 Zr3 O6 108.6(13) 29_566 9_465
O6 Zr3 O6 108.6(13) 29_566 3
O6 Zr3 O6 108.6(13) 9_465 3
O6 Zr3 O7 73.6(15) 29_566 8_566
O6 Zr3 O7 89.7(15) 9_465 8_566
O6 Zr3 O7 159.0(13) 3 8_566
O6 Zr3 O7 159.0(13) 29_566 11_465
O6 Zr3 O7 73.6(15) 9_465 11_465
O6 Zr3 O7 89.7(15) 3 11_465
O7 Zr3 O7 85.7(17) 8_566 11_465
O6 Zr3 O7 89.7(15) 29_566 .
O6 Zr3 O7 159.0(13) 9_465 .
O6 Zr3 O7 73.6(15) 3 .
O7 Zr3 O7 85.7(17) 8_566 .
O7 Zr3 O7 85.7(16) 11_465 .
O6 Zr3 Zr3 73.8(14) 29_566 27_575
O6 Zr3 Zr3 34.9(7) 9_465 27_575
O6 Zr3 Zr3 119.9(10) 3 27_575
O7 Zr3 Zr3 81.0(9) 8_566 27_575
O7 Zr3 Zr3 106.5(11) 11_465 27_575
O7 Zr3 Zr3 161.1(9) . 27_575
O6 Zr3 Zr3 34.9(7) 29_566 28
O6 Zr3 Zr3 119.9(10) 9_465 28
O6 Zr3 Zr3 73.7(14) 3 28
O7 Zr3 Zr3 106.5(11) 8_566 28
O7 Zr3 Zr3 161.1(9) 11_465 28
O7 Zr3 Zr3 81.0(9) . 28
Zr3 Zr3 Zr3 90.000(1) 27_575 28
O6 Zr3 Zr3 119.9(10) 29_566 26
O6 Zr3 Zr3 73.7(14) 9_465 26
O6 Zr3 Zr3 34.9(7) 3 26
O7 Zr3 Zr3 161.1(9) 8_566 26
O7 Zr3 Zr3 81.0(9) 11_465 26
O7 Zr3 Zr3 106.5(11) . 26
Zr3 Zr3 Zr3 90.000(1) 27_575 26
Zr3 Zr3 Zr3 90.000(1) 28 26
O6 Zr3 O6 38.5(17) 29_566 31_566
O6 Zr3 O6 70.1(11) 9_465 31_566
O6 Zr3 O6 121.0(19) 3 31_566
O7 Zr3 O6 74.2(13) 8_566 31_566
O7 Zr3 O6 138.1(11) 11_465 31_566
O7 Zr3 O6 127.6(9) . 31_566
Zr3 Zr3 O6 35.2(4) 27_575 31_566
Zr3 Zr3 O6 60.5(4) 28 31_566
Zr3 Zr3 O6 107.4(6) 26 31_566
O6 Zr3 O6 70.1(11) 29_566 .
O6 Zr3 O6 121.0(19) 9_465 .
O6 Zr3 O6 38.5(17) 3 .
O7 Zr3 O6 138.1(11) 8_566 .
O7 Zr3 O6 127.6(9) 11_465 .
O7 Zr3 O6 74.2(13) . .
Zr3 Zr3 O6 107.4(6) 27_575 .
Zr3 Zr3 O6 35.2(4) 28 .
Zr3 Zr3 O6 60.5(4) 26 .
O6 Zr3 O6 89.4(8) 31_566 .
O6 Zr3 O6 121.0(19) 29_566 11_465
O6 Zr3 O6 38.5(17) 9_465 11_465
O6 Zr3 O6 70.1(11) 3 11_465
O7 Zr3 O6 127.6(9) 8_566 11_465
O7 Zr3 O6 74.2(13) 11_465 11_465
O7 Zr3 O6 138.1(11) . 11_465
Zr3 Zr3 O6 60.5(4) 27_575 11_465
Zr3 Zr3 O6 107.4(6) 28 11_465
Zr3 Zr3 O6 35.2(4) 26 11_465
O6 Zr3 O6 89.4(8) 31_566 11_465
O6 Zr3 O6 89.4(8) . 11_465
Zr1 O1 Zr1 103.4(4) 26 .
Zr1 O1 Zr2 103.0(3) 26 .
Zr1 O1 Zr2 103.0(3) . .
Zr1 O2 Zr1 114.4(4) 26 .
Zr1 O2 Zr2 114.2(3) 26 41_665
Zr1 O2 Zr2 114.2(3) . 41_665
C1 O3 Zr1 128.8(12) . .
C10 O4 Zr1 128.7(8) 4_565 .
C10 O5 Zr2 128.3(8) . .
Zr3 O6 Zr3 110.2(15) 28 3
Zr3 O6 O6 106.3(14) 28 3
Zr3 O6 O6 106.2(14) 3 3
Zr3 O6 Zr3 71.0(11) 28 .
Zr3 O6 Zr3 118.9(19) 3 .
O6 O6 Zr3 35.2(4) 3 .
Zr3 O6 Zr3 118.9(19) 28 26
Zr3 O6 Zr3 71.0(11) 3 26
O6 O6 Zr3 35.2(4) 3 26
Zr3 O6 Zr3 59.0(9) . 26
C36 O7 Zr3 112(3) . .
O3 C1 O3 131(2) 26 .
O3 C1 C2 114.0(11) 26 .
O3 C1 C2 114.0(11) . .
C3 C2 C3 122.2(14) . 26
C3 C2 C1 118.9(7) . .
C3 C2 C1 118.9(7) 26 .
C4 C3 C2 116.7(12) . .
C4 C3 H3 121.6 . .
C2 C3 H3 121.6 . .
C3 C4 C5 119.3(13) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C4 125.1(17) . 26
C4 C5 C6 117.4(9) . .
C4 C5 C6 117.4(9) 26 .
C7 C6 C5 173(4) . .
C6 C7 C8 180(3) . .
C7 C8 C9 127.2(11) . .
C7 C8 C9 127.2(11) . 26
C9 C8 C9 103(2) . 26
F8 C9 C35 119.5(15) . 35_655
F8 C9 C8 109.8(13) . .
C35 C9 C8 129.6(18) 35_655 .
O4 C10 O5 131.7(11) 4_565 .
O4 C10 C11 115.8(14) 4_565 .
O5 C10 C11 112.2(13) . .
C12 C11 C16 120.0 . .
C12 C11 C10 120.0(9) . .
C16 C11 C10 119.7(9) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C17 119.7(12) . .
C15 C14 C17 120.2(12) . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C18 C17 C14 178(3) . .
C17 C18 C19 177(3) . .
C20 C19 C24 120.0 . .
C20 C19 C18 118.2(15) . .
C24 C19 C18 121.7(15) . .
F2 C20 C21 117.9(14) . .
F2 C20 C19 122.1(14) . .
C21 C20 C19 120.0 . .
F1 C21 C20 120.4(13) . .
F1 C21 C22 119.6(13) . .
C20 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 B1 118.2(11) . .
C21 C22 B1 121.6(11) . .
F4 C23 C22 123.0(14) . .
F4 C23 C24 116.7(14) . .
C22 C23 C24 120.0 . .
F3 C24 C23 127.1(15) . .
F3 C24 C19 112.9(15) . .
C23 C24 C19 120.0 . .
C26 C25 C26 100.5(19) 28 .
C26 C25 B1 129.7(10) 28 .
C26 C25 B1 129.7(10) . .
C27 C26 C25 129.8(16) . .
C27 C26 F5 116.5(14) . .
C25 C26 F5 113.2(12) . .
C28 C27 C26 128.6(16) . .
C28 C27 F6 109.6(14) . .
C26 C27 F6 121.8(14) . .
C27 C28 C27 102.4(19) . 28
C27 C28 C29 128.3(10) . .
C27 C28 C29 128.3(10) 28 .
C30 C29 C28 169(4) . .
C29 C30 C31 170(5) . .
C32 C31 C32 115(3) 28 .
C32 C31 C30 117.6(15) 28 .
C32 C31 C30 117.6(15) . .
C31 C32 C33 116.8(13) . .
C31 C32 H32 121.6 . .
C33 C32 H32 121.6 . .
C34 C33 C32 124.1(14) . .
C34 C33 H33 118.0 . .
C32 C33 H33 118.0 . .
C33 C34 C33 113.1(17) 28 .
C33 C34 C36 122.8(9) 28 .
C33 C34 C36 122.8(9) . .
F7 C35 C9 121.9(13) . 32_565
F7 C35 C37 115.0(12) . .
C9 C35 C37 122.9(16) 32_565 .
O7 C36 O7 112(6) . 28
O7 C36 C34 107(3) . .
O7 C36 C34 107(3) 28 .
C35 C37 C35 110.2(18) . 28
C35 C37 B1 124.7(9) . .
C35 C37 B1 124.7(9) 28 .
C25 B1 C37 95.4(14) . .
C25 B1 C22 115.5(10) . .
C37 B1 C22 114.9(9) . .
C25 B1 C22 115.5(14) . 28
C37 B1 C22 114.9(13) . 28
C22 B1 C22 101.6(15) . 28
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.091(5) 41_665
Zr1 O2 2.091(5) .
Zr1 O1 2.240(5) 41_665
Zr1 O1 2.240(5) .
Zr1 O4 2.247(8) .
Zr1 O4 2.247(8) 18_554
Zr1 O3 2.254(8) .
Zr1 O3 2.254(8) 18_554
Zr1 Zr1 3.5150(16) 26
Zr1 Zr1 3.5150(16) 27_565
Zr1 Zr2 3.5161(15) 41_665
Zr1 Zr2 3.5161(15) .
Zr2 O2 2.096(9) 19
Zr2 O2 2.096(9) 41_665
Zr2 O1 2.253(8) 27_565
Zr2 O1 2.253(8) .
Zr2 O5 2.271(8) 27_565
Zr2 O5 2.271(8) .
Zr2 O5 2.271(8) 26
Zr2 O5 2.271(8) 4_565
Zr2 Zr1 3.5161(15) 4_565
Zr2 Zr1 3.5161(15) 26
Zr2 Zr1 3.5161(15) 27_565
Zr3 O6 1.625(15) 29_566
Zr3 O6 1.625(14) 9_465
Zr3 O6 1.625(14) 3
Zr3 O7 2.26(4) 8_566
Zr3 O7 2.26(4) 11_465
Zr3 O7 2.26(4) .
Zr3 Zr3 2.667(6) 27_575
Zr3 Zr3 2.667(6) 28
Zr3 Zr3 2.667(6) 26
Zr3 O6 2.71(4) 31_566
Zr3 O6 2.71(4) .
Zr3 O6 2.71(4) 11_465
O1 Zr1 2.240(5) 26
O2 Zr1 2.091(5) 26
O2 Zr2 2.096(9) 41_665
O3 C1 1.313(10) .
O4 C10 1.273(18) 4_565
O5 C10 1.345(18) .
O6 Zr3 1.625(14) 28
O6 Zr3 1.625(14) 3
O6 O6 1.76(8) 3
O6 Zr3 2.71(4) 26
O7 C36 1.182(10) .
C1 O3 1.313(10) 26
C1 C2 1.56(2) .
C2 C3 1.463(13) .
C2 C3 1.463(13) 26
C3 C4 1.380(9) .
C3 H3 0.9300 .
C4 C5 1.391(9) .
C4 H4 0.9300 .
C5 C4 1.391(9) 26
C5 C6 1.434(19) .
C6 C7 1.198(10) .
C7 C8 1.30(3) .
C8 C9 1.376(9) .
C8 C9 1.376(9) 26
C9 F8 1.361(18) .
C9 C35 1.375(18) 35_655
C10 O4 1.273(18) 4_565
C10 C11 1.480(8) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 C17 1.458(8) .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.184(8) .
C18 C19 1.468(8) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 F2 1.302(15) .
C20 C21 1.3900 .
C21 F1 1.236(12) .
C21 C22 1.3900 .
C22 C23 1.3900 .
C22 B1 1.654(8) .
C23 F4 1.20(2) .
C23 C24 1.3900 .
C24 F3 1.307(17) .
C25 C26 1.367(9) 28
C25 C26 1.367(9) .
C25 B1 1.48(2) .
C26 C27 1.354(9) .
C26 F5 1.372(17) .
C27 C28 1.351(9) .
C27 F6 1.378(19) .
C28 C27 1.351(9) 28
C28 C29 1.470(8) .
C29 C30 1.197(9) .
C30 C31 1.471(6) .
C31 C32 1.380(10) 28
C31 C32 1.380(10) .
C32 C33 1.386(9) .
C32 H32 0.9300 .
C33 C34 1.375(9) .
C33 H33 0.9300 .
C34 C33 1.375(10) 28
C34 C36 1.480(7) .
C35 F7 1.328(16) .
C35 C9 1.375(18) 32_565
C35 C37 1.375(9) .
C36 O7 1.182(10) 28
C37 C35 1.375(9) 28
C37 B1 1.651(9) .
B1 C22 1.654(14) 28
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Zr1 Zr2 O2 -113.9(5) 41_665 . . 19
O2 Zr1 Zr2 O2 0.1(2) . . . 19
O1 Zr1 Zr2 O2 -70.9(2) 41_665 . . 19
O1 Zr1 Zr2 O2 65.4(3) . . . 19
O4 Zr1 Zr2 O2 148.1(2) . . . 19
O4 Zr1 Zr2 O2 -29.8(9) 18_554 . . 19
O3 Zr1 Zr2 O2 78.5(3) . . . 19
O3 Zr1 Zr2 O2 -146.8(2) 18_554 . . 19
Zr1 Zr1 Zr2 O2 22.19(11) 26 . . 19
Zr1 Zr1 Zr2 O2 -87.27(11) 27_565 . . 19
Zr2 Zr1 Zr2 O2 -32.54(11) 41_665 . . 19
O2 Zr1 Zr2 O2 114.0(5) . . . 41_665
O1 Zr1 Zr2 O2 43.0(4) 41_665 . . 41_665
O1 Zr1 Zr2 O2 179.3(5) . . . 41_665
O4 Zr1 Zr2 O2 -98.0(4) . . . 41_665
O4 Zr1 Zr2 O2 84.1(9) 18_554 . . 41_665
O3 Zr1 Zr2 O2 -167.7(4) . . . 41_665
O3 Zr1 Zr2 O2 -33.0(4) 18_554 . . 41_665
Zr1 Zr1 Zr2 O2 136.0(4) 26 . . 41_665
Zr1 Zr1 Zr2 O2 26.6(4) 27_565 . . 41_665
Zr2 Zr1 Zr2 O2 81.3(4) 41_665 . . 41_665
O2 Zr1 Zr2 O1 -43.2(4) 41_665 . . 27_565
O2 Zr1 Zr2 O1 70.7(3) . . . 27_565
O1 Zr1 Zr2 O1 -0.3(2) 41_665 . . 27_565
O1 Zr1 Zr2 O1 136.1(4) . . . 27_565
O4 Zr1 Zr2 O1 -141.2(2) . . . 27_565
O4 Zr1 Zr2 O1 40.9(9) 18_554 . . 27_565
O3 Zr1 Zr2 O1 149.1(3) . . . 27_565
O3 Zr1 Zr2 O1 -76.2(2) 18_554 . . 27_565
Zr1 Zr1 Zr2 O1 92.83(12) 26 . . 27_565
Zr1 Zr1 Zr2 O1 -16.62(11) 27_565 . . 27_565
Zr2 Zr1 Zr2 O1 38.11(11) 41_665 . . 27_565
O2 Zr1 Zr2 O1 -179.3(5) 41_665 . . .
O2 Zr1 Zr2 O1 -65.3(4) . . . .
O1 Zr1 Zr2 O1 -136.3(4) 41_665 . . .
O4 Zr1 Zr2 O1 82.7(4) . . . .
O4 Zr1 Zr2 O1 -95.2(9) 18_554 . . .
O3 Zr1 Zr2 O1 13.1(4) . . . .
O3 Zr1 Zr2 O1 147.8(4) 18_554 . . .
Zr1 Zr1 Zr2 O1 -43.2(3) 26 . . .
Zr1 Zr1 Zr2 O1 -152.7(3) 27_565 . . .
Zr2 Zr1 Zr2 O1 -97.9(3) 41_665 . . .
O2 Zr1 Zr2 O5 167.4(5) 41_665 . . 27_565
O2 Zr1 Zr2 O5 -78.6(4) . . . 27_565
O1 Zr1 Zr2 O5 -149.6(3) 41_665 . . 27_565
O1 Zr1 Zr2 O5 -13.3(4) . . . 27_565
O4 Zr1 Zr2 O5 69.4(3) . . . 27_565
O4 Zr1 Zr2 O5 -108.5(9) 18_554 . . 27_565
O3 Zr1 Zr2 O5 -0.2(4) . . . 27_565
O3 Zr1 Zr2 O5 134.5(3) 18_554 . . 27_565
Zr1 Zr1 Zr2 O5 -56.5(3) 26 . . 27_565
Zr1 Zr1 Zr2 O5 -166.0(3) 27_565 . . 27_565
Zr2 Zr1 Zr2 O5 -111.2(3) 41_665 . . 27_565
O2 Zr1 Zr2 O5 -85.7(8) 41_665 . . .
O2 Zr1 Zr2 O5 28.2(8) . . . .
O1 Zr1 Zr2 O5 -42.8(8) 41_665 . . .
O1 Zr1 Zr2 O5 93.6(8) . . . .
O4 Zr1 Zr2 O5 176.3(8) . . . .
O4 Zr1 Zr2 O5 -1.6(12) 18_554 . . .
O3 Zr1 Zr2 O5 106.6(8) . . . .
O3 Zr1 Zr2 O5 -118.7(8) 18_554 . . .
Zr1 Zr1 Zr2 O5 50.3(7) 26 . . .
Zr1 Zr1 Zr2 O5 -59.1(7) 27_565 . . .
Zr2 Zr1 Zr2 O5 -4.4(7) 41_665 . . .
O2 Zr1 Zr2 O5 31.5(4) 41_665 . . 26
O2 Zr1 Zr2 O5 145.5(3) . . . 26
O1 Zr1 Zr2 O5 74.5(3) 41_665 . . 26
O1 Zr1 Zr2 O5 -149.2(4) . . . 26
O4 Zr1 Zr2 O5 -66.5(3) . . . 26
O4 Zr1 Zr2 O5 115.6(9) 18_554 . . 26
O3 Zr1 Zr2 O5 -136.1(3) . . . 26
O3 Zr1 Zr2 O5 -1.4(3) 18_554 . . 26
Zr1 Zr1 Zr2 O5 167.6(2) 26 . . 26
Zr1 Zr1 Zr2 O5 58.1(2) 27_565 . . 26
Zr2 Zr1 Zr2 O5 112.9(2) 41_665 . . 26
O2 Zr1 Zr2 O5 97.5(4) 41_665 . . 4_565
O2 Zr1 Zr2 O5 -148.6(3) . . . 4_565
O1 Zr1 Zr2 O5 140.4(3) 41_665 . . 4_565
O1 Zr1 Zr2 O5 -83.3(4) . . . 4_565
O4 Zr1 Zr2 O5 -0.5(3) . . . 4_565
O4 Zr1 Zr2 O5 -178.4(9) 18_554 . . 4_565
O3 Zr1 Zr2 O5 -70.2(3) . . . 4_565
O3 Zr1 Zr2 O5 64.5(3) 18_554 . . 4_565
Zr1 Zr1 Zr2 O5 -126.5(2) 26 . . 4_565
Zr1 Zr1 Zr2 O5 124.1(2) 27_565 . . 4_565
Zr2 Zr1 Zr2 O5 178.8(2) 41_665 . . 4_565
O2 Zr1 Zr2 Zr1 -81.3(4) 41_665 . . 4_565
O2 Zr1 Zr2 Zr1 32.6(2) . . . 4_565
O1 Zr1 Zr2 Zr1 -38.4(2) 41_665 . . 4_565
O1 Zr1 Zr2 Zr1 97.9(3) . . . 4_565
O4 Zr1 Zr2 Zr1 -179.3(2) . . . 4_565
O4 Zr1 Zr2 Zr1 2.8(9) 18_554 . . 4_565
O3 Zr1 Zr2 Zr1 111.0(2) . . . 4_565
O3 Zr1 Zr2 Zr1 -114.29(19) 18_554 . . 4_565
Zr1 Zr1 Zr2 Zr1 54.727(11) 26 . . 4_565
Zr1 Zr1 Zr2 Zr1 -54.727(11) 27_565 . . 4_565
Zr2 Zr1 Zr2 Zr1 0.0 41_665 . . 4_565
O2 Zr1 Zr2 Zr1 -136.0(4) 41_665 . . 26
O2 Zr1 Zr2 Zr1 -22.1(2) . . . 26
O1 Zr1 Zr2 Zr1 -93.1(2) 41_665 . . 26
O1 Zr1 Zr2 Zr1 43.2(3) . . . 26
O4 Zr1 Zr2 Zr1 125.9(2) . . . 26
O4 Zr1 Zr2 Zr1 -52.0(9) 18_554 . . 26
O3 Zr1 Zr2 Zr1 56.3(2) . . . 26
O3 Zr1 Zr2 Zr1 -169.02(19) 18_554 . . 26
Zr1 Zr1 Zr2 Zr1 -109.45(2) 27_565 . . 26
Zr2 Zr1 Zr2 Zr1 -54.727(11) 41_665 . . 26
O2 Zr1 Zr2 Zr1 -26.6(4) 41_665 . . 27_565
O2 Zr1 Zr2 Zr1 87.4(2) . . . 27_565
O1 Zr1 Zr2 Zr1 16.4(2) 41_665 . . 27_565
O1 Zr1 Zr2 Zr1 152.7(3) . . . 27_565
O4 Zr1 Zr2 Zr1 -124.6(2) . . . 27_565
O4 Zr1 Zr2 Zr1 57.5(9) 18_554 . . 27_565
O3 Zr1 Zr2 Zr1 165.7(2) . . . 27_565
O3 Zr1 Zr2 Zr1 -59.6(2) 18_554 . . 27_565
Zr1 Zr1 Zr2 Zr1 109.45(2) 26 . . 27_565
Zr2 Zr1 Zr2 Zr1 54.727(11) 41_665 . . 27_565
O2 Zr1 O1 Zr1 -106.5(4) 41_665 . . 26
O2 Zr1 O1 Zr1 -0.1(3) . . . 26
O1 Zr1 O1 Zr1 -53.4(2) 41_665 . . 26
O4 Zr1 O1 Zr1 166.1(4) . . . 26
O4 Zr1 O1 Zr1 51.2(6) 18_554 . . 26
O3 Zr1 O1 Zr1 85.5(4) . . . 26
O3 Zr1 O1 Zr1 -157.3(3) 18_554 . . 26
Zr1 Zr1 O1 Zr1 -83.4(3) 27_565 . . 26
Zr2 Zr1 O1 Zr1 -23.2(3) 41_665 . . 26
Zr2 Zr1 O1 Zr1 -107.0(4) . . . 26
O2 Zr1 O1 Zr2 0.4(3) 41_665 . . .
O2 Zr1 O1 Zr2 106.9(3) . . . .
O1 Zr1 O1 Zr2 53.5(2) 41_665 . . .
O4 Zr1 O1 Zr2 -86.9(3) . . . .
O4 Zr1 O1 Zr2 158.2(4) 18_554 . . .
O3 Zr1 O1 Zr2 -167.6(3) . . . .
O3 Zr1 O1 Zr2 -50.3(5) 18_554 . . .
Zr1 Zr1 O1 Zr2 107.0(4) 26 . . .
Zr1 Zr1 O1 Zr2 23.5(2) 27_565 . . .
Zr2 Zr1 O1 Zr2 83.8(2) 41_665 . . .
O2 Zr2 O1 Zr1 0.4(3) 19 . . 26
O2 Zr2 O1 Zr1 106.8(3) 41_665 . . 26
O1 Zr2 O1 Zr1 53.6(2) 27_565 . . 26
O5 Zr2 O1 Zr1 -85.6(3) 27_565 . . 26
O5 Zr2 O1 Zr1 -48.6(6) . . . 26
O5 Zr2 O1 Zr1 155.9(4) 26 . . 26
O5 Zr2 O1 Zr1 -167.1(4) 4_565 . . 26
Zr1 Zr2 O1 Zr1 23.5(2) 4_565 . . 26
Zr1 Zr2 O1 Zr1 107.2(5) . . . 26
Zr1 Zr2 O1 Zr1 83.7(2) 27_565 . . 26
O2 Zr2 O1 Zr1 -106.8(3) 19 . . .
O2 Zr2 O1 Zr1 -0.4(3) 41_665 . . .
O1 Zr2 O1 Zr1 -53.6(2) 27_565 . . .
O5 Zr2 O1 Zr1 167.1(4) 27_565 . . .
O5 Zr2 O1 Zr1 -155.9(4) . . . .
O5 Zr2 O1 Zr1 48.6(6) 26 . . .
O5 Zr2 O1 Zr1 85.6(3) 4_565 . . .
Zr1 Zr2 O1 Zr1 -83.7(2) 4_565 . . .
Zr1 Zr2 O1 Zr1 -107.2(5) 26 . . .
Zr1 Zr2 O1 Zr1 -23.5(2) 27_565 . . .
O2 Zr1 O2 Zr1 67.2(3) 41_665 . . 26
O1 Zr1 O2 Zr1 133.8(4) 41_665 . . 26
O1 Zr1 O2 Zr1 0.1(4) . . . 26
O4 Zr1 O2 Zr1 -22.5(7) . . . 26
O4 Zr1 O2 Zr1 -149.9(4) 18_554 . . 26
O3 Zr1 O2 Zr1 -77.0(4) . . . 26
O3 Zr1 O2 Zr1 154.1(4) 18_554 . . 26
Zr1 Zr1 O2 Zr1 97.2(3) 27_565 . . 26
Zr2 Zr1 O2 Zr1 134.3(6) 41_665 . . 26
Zr2 Zr1 O2 Zr1 37.0(3) . . . 26
O2 Zr1 O2 Zr2 -67.1(3) 41_665 . . 41_665
O1 Zr1 O2 Zr2 -0.5(3) 41_665 . . 41_665
O1 Zr1 O2 Zr2 -134.2(4) . . . 41_665
O4 Zr1 O2 Zr2 -156.8(4) . . . 41_665
O4 Zr1 O2 Zr2 75.9(4) 18_554 . . 41_665
O3 Zr1 O2 Zr2 148.7(4) . . . 41_665
O3 Zr1 O2 Zr2 19.8(7) 18_554 . . 41_665
Zr1 Zr1 O2 Zr2 -134.3(6) 26 . . 41_665
Zr1 Zr1 O2 Zr2 -37.1(3) 27_565 . . 41_665
Zr2 Zr1 O2 Zr2 -97.3(3) . . . 41_665
O2 Zr1 O3 C1 -61.2(16) 41_665 . . .
O2 Zr1 O3 C1 31.5(14) . . . .
O1 Zr1 O3 C1 79.5(14) 41_665 . . .
O1 Zr1 O3 C1 -41.2(14) . . . .
O4 Zr1 O3 C1 -118.6(14) . . . .
O4 Zr1 O3 C1 116.7(14) 18_554 . . .
O3 Zr1 O3 C1 -179.6(15) 18_554 . . .
Zr1 Zr1 O3 C1 -1.6(14) 26 . . .
Zr1 Zr1 O3 C1 8.1(19) 27_565 . . .
Zr2 Zr1 O3 C1 48.9(14) 41_665 . . .
Zr2 Zr1 O3 C1 -49.6(14) . . . .
O2 Zr1 O4 C10 -34.2(15) 41_665 . . 4_565
O2 Zr1 O4 C10 60.8(17) . . . 4_565
O1 Zr1 O4 C10 -82.3(15) 41_665 . . 4_565
O1 Zr1 O4 C10 38.6(15) . . . 4_565
O4 Zr1 O4 C10 178.1(16) 18_554 . . 4_565
O3 Zr1 O4 C10 116.4(15) . . . 4_565
O3 Zr1 O4 C10 -117.2(15) 18_554 . . 4_565
Zr1 Zr1 O4 C10 47.9(15) 26 . . 4_565
Zr1 Zr1 O4 C10 -51.1(15) 27_565 . . 4_565
Zr2 Zr1 O4 C10 -4(2) 41_665 . . 4_565
Zr2 Zr1 O4 C10 -1.3(15) . . . 4_565
O2 Zr2 O5 C10 35.5(13) 19 . . .
O2 Zr2 O5 C10 -57.2(16) 41_665 . . .
O1 Zr2 O5 C10 -37.3(13) 27_565 . . .
O1 Zr2 O5 C10 81.9(14) . . . .
O5 Zr2 O5 C10 118.9(13) 27_565 . . .
O5 Zr2 O5 C10 -114.0(14) 26 . . .
O5 Zr2 O5 C10 -176.4(14) 4_565 . . .
Zr1 Zr2 O5 C10 2.6(13) 4_565 . . .
Zr1 Zr2 O5 C10 52.2(14) 26 . . .
Zr1 Zr2 O5 C10 7.1(19) . . . .
Zr1 Zr2 O5 C10 -45.9(14) 27_565 . . .
O6 Zr3 O6 Zr3 -1(2) 29_566 . . 28
O6 Zr3 O6 Zr3 99.0(12) 9_465 . . 28
O6 Zr3 O6 Zr3 180.000(5) 3 . . 28
O7 Zr3 O6 Zr3 -32(2) 8_566 . . 28
O7 Zr3 O6 Zr3 -168.3(16) 11_465 . . 28
O7 Zr3 O6 Zr3 -96.7(12) . . . 28
Zr3 Zr3 O6 Zr3 63.6(8) 27_575 . . 28
Zr3 Zr3 O6 Zr3 143.3(11) 26 . . 28
O6 Zr3 O6 Zr3 32.9(12) 31_566 . . 28
O6 Zr3 O6 Zr3 122.3(4) 11_465 . . 28
O6 Zr3 O6 Zr3 -104(2) 29_566 . . 3
O6 Zr3 O6 Zr3 -4(2) 9_465 . . 3
O6 Zr3 O6 Zr3 76.8(17) 3 . . 3
O7 Zr3 O6 Zr3 -135.6(18) 8_566 . . 3
O7 Zr3 O6 Zr3 89(2) 11_465 . . 3
O7 Zr3 O6 Zr3 160.1(15) . . . 3
Zr3 Zr3 O6 Zr3 -39.6(13) 27_575 . . 3
Zr3 Zr3 O6 Zr3 -103.2(17) 28 . . 3
Zr3 Zr3 O6 Zr3 40.2(9) 26 . . 3
O6 Zr3 O6 Zr3 -70.3(7) 31_566 . . 3
O6 Zr3 O6 Zr3 19.1(12) 11_465 . . 3
O6 Zr3 O6 O6 179(2) 29_566 . . 3
O6 Zr3 O6 O6 -81.0(12) 9_465 . . 3
O7 Zr3 O6 O6 148(2) 8_566 . . 3
O7 Zr3 O6 O6 11.7(16) 11_465 . . 3
O7 Zr3 O6 O6 83.3(12) . . . 3
Zr3 Zr3 O6 O6 -116.4(8) 27_575 . . 3
Zr3 Zr3 O6 O6 180.000(5) 28 . . 3
Zr3 Zr3 O6 O6 -36.7(11) 26 . . 3
O6 Zr3 O6 O6 -147.1(12) 31_566 . . 3
O6 Zr3 O6 O6 -57.7(4) 11_465 . . 3
O6 Zr3 O6 Zr3 -144.6(14) 29_566 . . 26
O6 Zr3 O6 Zr3 -44.3(15) 9_465 . . 26
O6 Zr3 O6 Zr3 36.7(11) 3 . . 26
O7 Zr3 O6 Zr3 -175.7(16) 8_566 . . 26
O7 Zr3 O6 Zr3 48.4(17) 11_465 . . 26
O7 Zr3 O6 Zr3 119.9(9) . . . 26
Zr3 Zr3 O6 Zr3 -79.8(4) 27_575 . . 26
Zr3 Zr3 O6 Zr3 -143.3(11) 28 . . 26
O6 Zr3 O6 Zr3 -110.5(2) 31_566 . . 26
O6 Zr3 O6 Zr3 -21.1(7) 11_465 . . 26
O6 Zr3 O7 C36 -1(4) 29_566 . . .
O6 Zr3 O7 C36 -152(5) 9_465 . . .
O6 Zr3 O7 C36 108(5) 3 . . .
O7 Zr3 O7 C36 -75(5) 8_566 . . .
O7 Zr3 O7 C36 -161(4) 11_465 . . .
Zr3 Zr3 O7 C36 -30(8) 27_575 . . .
Zr3 Zr3 O7 C36 33(4) 28 . . .
Zr3 Zr3 O7 C36 120(4) 26 . . .
O6 Zr3 O7 C36 -8(5) 31_566 . . .
O6 Zr3 O7 C36 68(4) . . . .
O6 Zr3 O7 C36 139(3) 11_465 . . .
Zr1 O3 C1 O3 4(3) . . . 26
Zr1 O3 C1 C2 -164.6(10) . . . .
O3 C1 C2 C3 4(3) 26 . . .
O3 C1 C2 C3 174.4(17) . . . .
O3 C1 C2 C3 -174.4(17) 26 . . 26
O3 C1 C2 C3 -4(3) . . . 26
C3 C2 C3 C4 -9(4) 26 . . .
C1 C2 C3 C4 172.9(19) . . . .
C2 C3 C4 C5 5(4) . . . .
C3 C4 C5 C4 -1(6) . . . 26
C3 C4 C5 C6 179(2) . . . .
C4 C5 C6 C7 -90(3) . . . .
C4 C5 C6 C7 90(3) 26 . . .
C5 C6 C7 C8 0(100) . . . .
C6 C7 C8 C9 100(100) . . . .
C6 C7 C8 C9 -100(100) . . . 26
C7 C8 C9 F8 -16(5) . . . .
C9 C8 C9 F8 -179.4(17) 26 . . .
C7 C8 C9 C35 177(3) . . . 35_655
C9 C8 C9 C35 14(5) 26 . . 35_655
Zr2 O5 C10 O4 -5(3) . . . 4_565
Zr2 O5 C10 C11 -178.5(8) . . . .
O4 C10 C11 C12 2(2) 4_565 . . .
O5 C10 C11 C12 176.8(11) . . . .
O4 C10 C11 C16 175.8(13) 4_565 . . .
O5 C10 C11 C16 -10(2) . . . .
C16 C11 C12 C13 0.0 . . . .
C10 C11 C12 C13 173.6(14) . . . .
C11 C12 C13 C14 0.0 . . . .
C12 C13 C14 C15 0.0 . . . .
C12 C13 C14 C17 -177.5(15) . . . .
C13 C14 C15 C16 0.0 . . . .
C17 C14 C15 C16 177.5(15) . . . .
C14 C15 C16 C11 0.0 . . . .
C12 C11 C16 C15 0.0 . . . .
C10 C11 C16 C15 -173.6(14) . . . .
C13 C14 C17 C18 76(98) . . . .
C15 C14 C17 C18 -102(98) . . . .
C14 C17 C18 C19 32(100) . . . .
C17 C18 C19 C20 172(100) . . . .
C17 C18 C19 C24 -6(49) . . . .
C24 C19 C20 F2 179.4(18) . . . .
C18 C19 C20 F2 1(2) . . . .
C24 C19 C20 C21 0.0 . . . .
C18 C19 C20 C21 -178.4(15) . . . .
F2 C20 C21 F1 1.2(19) . . . .
C19 C20 C21 F1 -179.4(17) . . . .
F2 C20 C21 C22 -179.4(17) . . . .
C19 C20 C21 C22 0.0 . . . .
F1 C21 C22 C23 179.4(16) . . . .
C20 C21 C22 C23 0.0 . . . .
F1 C21 C22 B1 -5.9(17) . . . .
C20 C21 C22 B1 174.6(10) . . . .
C21 C22 C23 F4 173(2) . . . .
B1 C22 C23 F4 -2(2) . . . .
C21 C22 C23 C24 0.0 . . . .
B1 C22 C23 C24 -174.8(10) . . . .
F4 C23 C24 F3 8(3) . . . .
C22 C23 C24 F3 -179.3(19) . . . .
F4 C23 C24 C19 -173(2) . . . .
C22 C23 C24 C19 0.0 . . . .
C20 C19 C24 F3 179.4(16) . . . .
C18 C19 C24 F3 -2(2) . . . .
C20 C19 C24 C23 0.0 . . . .
C18 C19 C24 C23 178.4(16) . . . .
C26 C25 C26 C27 0(2) 28 . . .
B1 C25 C26 C27 179(2) . . . .
C26 C25 C26 F5 -172.1(16) 28 . . .
B1 C25 C26 F5 7(3) . . . .
C25 C26 C27 C28 -3(3) . . . .
F5 C26 C27 C28 169(3) . . . .
C25 C26 C27 F6 180(2) . . . .
F5 C26 C27 F6 -8(3) . . . .
C26 C27 C28 C27 5(4) . . . 28
F6 C27 C28 C27 -178(2) . . . 28
C26 C27 C28 C29 -165(3) . . . .
F6 C27 C28 C29 13(5) . . . .
C27 C28 C29 C30 84(4) . . . .
C27 C28 C29 C30 -84(4) 28 . . .
C28 C29 C30 C31 180.00(7) . . . .
C29 C30 C31 C32 72(5) . . . 28
C29 C30 C31 C32 -72(5) . . . .
C32 C31 C32 C33 35(8) 28 . . .
C30 C31 C32 C33 -180(4) . . . .
C31 C32 C33 C34 -16(8) . . . .
C32 C33 C34 C33 -4(9) . . . 28
C32 C33 C34 C36 -171(4) . . . .
Zr3 O7 C36 O7 -72(7) . . . 28
Zr3 O7 C36 C34 171(3) . . . .
C33 C34 C36 O7 157(6) 28 . . .
C33 C34 C36 O7 -37(9) . . . .
C33 C34 C36 O7 37(9) 28 . . 28
C33 C34 C36 O7 -157(6) . . . 28
F7 C35 C37 C35 176.1(15) . . . 28
C9 C35 C37 C35 1(4) 32_565 . . 28
F7 C35 C37 B1 -11(3) . . . .
C9 C35 C37 B1 174(2) 32_565 . . .
C26 C25 B1 C37 -91(2) 28 . . .
C26 C25 B1 C37 91(2) . . . .
C26 C25 B1 C22 148.6(17) 28 . . .
C26 C25 B1 C22 -30(3) . . . .
C26 C25 B1 C22 30(3) 28 . . 28
C26 C25 B1 C22 -149(2) . . . 28
C35 C37 B1 C25 -86(2) . . . .
C35 C37 B1 C25 86(2) 28 . . .
C35 C37 B1 C22 35(3) . . . .
C35 C37 B1 C22 -152.5(19) 28 . . .
C35 C37 B1 C22 152(2) . . . 28
C35 C37 B1 C22 -35(3) 28 . . 28
C23 C22 B1 C25 -37.5(13) . . . .
C21 C22 B1 C25 147.8(12) . . . .
C23 C22 B1 C37 -147.2(11) . . . .
C21 C22 B1 C37 38.1(15) . . . .
C23 C22 B1 C22 88.2(15) . . . 28
C21 C22 B1 C22 -86.5(14) . . . 28
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-09T03:20:00+03:00
'Updated bibliographic information.'
