#------------------------------------------------------------------------------
#$Date: 2022-05-09 03:23:21 +0300 (Mon, 09 May 2022) $
#$Revision: 275237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125327.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_4125327
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            'C366 H192 O66 Zr13'
_chemical_formula_weight         6831.06
_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                   48.842(8)
_cell_length_b                   48.842(8)
_cell_length_c                   48.842(8)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.137
_cell_measurement_theta_min      4.338
_cell_volume                     116515(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            299416
_diffrn_reflns_theta_full        11.92
_diffrn_reflns_theta_max         11.92
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1056
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3037
_refine_ls_wR_factor_ref         0.3258
_reflns_number_gt                6607
_reflns_number_total             10527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04608_si_002.cif
_cod_data_source_block           NPF-200
_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        116512(35)
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               4125327
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 0.035731(10) -0.464269(10) 0.0928(4) Uani 1 2 d S . .
Zr2 Zr -0.30048(2) 0.0000 -0.5000 0.0997(5) Uani 1 4 d S . .
Zr3 Zr -0.47224(5) 0.47224(5) -0.52776(5) 0.403(2) Uani 1 3 d SU . .
O5 O -0.32316(12) -0.02776(11) -0.52882(12) 0.145(2) Uani 1 1 d . . .
O1 O -0.27808(10) 0.04046(9) -0.5000 0.1018(16) Uani 1 2 d S . .
O2 O -0.27170(10) 0.0000 -0.46897(10) 0.1026(16) Uani 1 2 d S . .
O3 O -0.24767(8) 0.07944(9) -0.47617(9) 0.1227(14) Uani 1 1 d . . .
O4 O -0.28932(11) 0.05160(9) -0.44783(9) 0.1331(15) Uani 1 1 d U . .
C11 C -0.1904(2) 0.3123(2) -0.5000 0.138(3) Uani 1 2 d SU . .
C1 C -0.24506(18) 0.09046(18) -0.5000 0.121(3) Uani 1 2 d S . .
C2 C -0.2379(2) 0.1201(2) -0.5000 0.146(3) Uani 1 2 d SU . .
C24 C -0.17014(14) 0.35281(13) -0.47498(11) 0.140(2) Uani 1 1 d GU . .
C25 C -0.17548(15) 0.37885(14) -0.46482(17) 0.306(7) Uani 1 1 d GU . .
H25 H -0.1899 0.3891 -0.4720 0.368 Uiso 1 1 calc R . .
C26 C -0.15935(18) 0.38957(13) -0.44397(18) 0.332(7) Uani 1 1 d GU . .
H26 H -0.1629 0.4070 -0.4372 0.398 Uiso 1 1 calc R . .
C27 C -0.13788(16) 0.37426(18) -0.43328(15) 0.227(5) Uani 1 1 d GU . .
C28 C -0.13253(15) 0.34822(17) -0.44344(18) 0.296(7) Uani 1 1 d GU . .
H28 H -0.1182 0.3380 -0.4363 0.355 Uiso 1 1 calc R . .
C29 C -0.14866(17) 0.33749(12) -0.46429(16) 0.279(7) Uani 1 1 d G . .
H29 H -0.1451 0.3201 -0.4711 0.335 Uiso 1 1 calc R . .
C12 C -0.18744(19) 0.34345(15) -0.5000 0.110(2) Uani 1 2 d SDU . .
C32 C -0.09040(15) 0.40935(15) -0.37486(14) 0.241(5) Uani 1 1 d GU . .
C33 C -0.07251(16) 0.43013(17) -0.38248(11) 0.286(6) Uani 1 1 d GU . .
H33 H -0.0703 0.4346 -0.4009 0.344 Uiso 1 1 calc R . .
C34 C -0.05789(14) 0.44431(14) -0.36260(14) 0.233(5) Uani 1 1 d GU . .
H34 H -0.0459 0.4582 -0.3677 0.279 Uiso 1 1 calc R . .
C35 C -0.06115(13) 0.43771(13) -0.33511(12) 0.168(3) Uani 1 1 d GU . .
C36 C -0.07904(15) 0.41692(14) -0.32750(11) 0.240(5) Uani 1 1 d GU . .
H36 H -0.0812 0.4125 -0.3091 0.288 Uiso 1 1 calc R . .
C37 C -0.09366(15) 0.40274(14) -0.34737(16) 0.275(6) Uani 1 1 d GU . .
H37 H -0.1056 0.3888 -0.3423 0.330 Uiso 1 1 calc R . .
C31 C -0.1068(3) 0.3947(2) -0.3953(3) 0.250(6) Uani 1 1 d . . .
C3 C -0.2339(2) 0.13467(16) -0.47554(18) 0.194(4) Uani 1 1 d U . .
H3 H -0.2362 0.1257 -0.4589 0.233 Uiso 1 1 calc R . .
C6 C -0.2158(4) 0.2034(3) -0.5000 0.222(6) Uani 1 2 d SU . .
C5 C -0.2249(4) 0.1767(3) -0.5000 0.218(6) Uani 1 2 d SU . .
C8 C -0.2043(4) 0.2558(3) -0.5000 0.227(6) Uani 1 2 d SU . .
C30 C -0.1200(3) 0.3839(2) -0.4108(2) 0.260(7) Uani 1 1 d . . .
C7 C -0.2103(3) 0.2264(3) -0.5000 0.214(6) Uani 1 2 d SU . .
C4 C -0.2264(2) 0.16214(18) -0.47559(19) 0.214(4) Uani 1 1 d U . .
H4 H -0.2223 0.1709 -0.4592 0.257 Uiso 1 1 calc R . .
C10 C -0.1938(3) 0.29786(18) -0.52350(19) 0.238(5) Uani 1 1 d U . .
H10 H -0.1917 0.3069 -0.5401 0.285 Uiso 1 1 calc R . .
C13 C -0.2148(3) 0.35515(16) -0.5000 0.165(4) Uani 1 2 d SDU . .
C9 C -0.2005(3) 0.2702(2) -0.5238(2) 0.273(6) Uani 1 1 d U . .
H9 H -0.2024 0.2612 -0.5404 0.327 Uiso 1 1 calc R . .
C16 C -0.2700(4) 0.3774(5) -0.5000 0.346(10) Uani 1 2 d SDU . .
C15 C -0.2564(2) 0.3680(4) -0.5227(3) 0.327(7) Uani 1 1 d DU . .
H15 H -0.2659 0.3673 -0.5392 0.392 Uiso 1 1 calc R . .
C17 C -0.2958(4) 0.3898(6) -0.5000 0.399(11) Uani 1 2 d SDU . .
C14 C -0.2299(2) 0.3596(3) -0.5225(2) 0.288(6) Uani 1 1 d DU . .
H14 H -0.2215 0.3568 -0.5394 0.346 Uiso 1 1 calc R . .
C19 C -0.3412(4) 0.4088(7) -0.5000 0.445(12) Uani 1 2 d SDU . .
C18 C -0.3145(4) 0.3986(6) -0.5000 0.436(12) Uani 1 2 d SDU . .
C22 C -0.3962(5) 0.4354(7) -0.5000 0.434(12) Uani 1 2 d SDU . .
C23 C -0.4240(6) 0.4463(9) -0.5000 0.428(12) Uani 1 2 d SDU . .
C38 C -0.3148(2) 0.0443(2) -0.4534(2) 0.168(4) Uani 1 1 d U . .
C20 C -0.3556(3) 0.4170(5) -0.4779(3) 0.464(10) Uani 1 1 d DU . .
H20 H -0.3469 0.4158 -0.4610 0.557 Uiso 1 1 calc R . .
C21 C -0.3821(3) 0.4270(5) -0.4777(3) 0.453(10) Uani 1 1 d DU . .
H21 H -0.3910 0.4280 -0.4609 0.543 Uiso 1 1 calc R . .
O0AA O -0.47721(15) 0.45688(14) -0.5000 0.199(3) Uani 1 2 d SU . .
O16 O -0.4318(3) 0.4568(4) -0.4791(2) 0.429(7) 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 0.0015 0.0009 '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'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.5364 2.6141 '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 94.4(3) . 18_454
O2 Zr1 O3 81.86(18) . 18_454
O2 Zr1 O3 144.65(16) 18_454 18_454
O2 Zr1 O3 144.65(16) . .
O2 Zr1 O3 81.86(18) 18_454 .
O3 Zr1 O3 120.5(2) 18_454 .
O2 Zr1 O4 142.37(17) . 18_454
O2 Zr1 O4 83.73(18) 18_454 18_454
O3 Zr1 O4 78.64(16) 18_454 18_454
O3 Zr1 O4 72.47(15) . 18_454
O2 Zr1 O4 83.73(18) . .
O2 Zr1 O4 142.37(17) 18_454 .
O3 Zr1 O4 72.47(15) 18_454 .
O3 Zr1 O4 78.64(16) . .
O4 Zr1 O4 119.7(3) 18_454 .
O2 Zr1 O1 70.39(16) . 41
O2 Zr1 O1 71.55(18) 18_454 41
O3 Zr1 O1 74.14(16) 18_454 41
O3 Zr1 O1 138.52(15) . 41
O4 Zr1 O1 73.45(16) 18_454 41
O4 Zr1 O1 140.08(15) . 41
O2 Zr1 O1 71.55(18) . .
O2 Zr1 O1 70.39(16) 18_454 .
O3 Zr1 O1 138.52(15) 18_454 .
O3 Zr1 O1 74.14(16) . .
O4 Zr1 O1 140.08(15) 18_454 .
O4 Zr1 O1 73.45(16) . .
O1 Zr1 O1 122.7(2) 41 .
O2 Zr1 Zr2 32.29(12) . .
O2 Zr1 Zr2 83.32(13) 18_454 .
O3 Zr1 Zr2 108.33(11) 18_454 .
O3 Zr1 Zr2 112.77(10) . .
O4 Zr1 Zr2 165.12(14) 18_454 .
O4 Zr1 Zr2 75.19(14) . .
O1 Zr1 Zr2 95.45(11) 41 .
O1 Zr1 Zr2 39.30(12) . .
O2 Zr1 Zr2 83.32(13) . 41
O2 Zr1 Zr2 32.29(12) 18_454 41
O3 Zr1 Zr2 112.77(10) 18_454 41
O3 Zr1 Zr2 108.33(11) . 41
O4 Zr1 Zr2 75.19(14) 18_454 41
O4 Zr1 Zr2 165.12(14) . 41
O1 Zr1 Zr2 39.30(12) 41 41
O1 Zr1 Zr2 95.45(11) . 41
Zr2 Zr1 Zr2 89.94(3) . 41
O2 Zr1 Zr1 31.85(12) . 27
O2 Zr1 Zr1 83.58(13) 18_454 27
O3 Zr1 Zr1 74.79(12) 18_454 27
O3 Zr1 Zr1 164.49(12) . 27
O4 Zr1 Zr1 111.19(12) 18_454 27
O4 Zr1 Zr1 110.42(12) . 27
O1 Zr1 Zr1 38.55(10) 41 27
O1 Zr1 Zr1 95.94(12) . 27
Zr2 Zr1 Zr1 59.983(8) . 27
Zr2 Zr1 Zr1 59.983(8) 41 27
O2 Zr1 Zr1 83.58(13) . 26_554
O2 Zr1 Zr1 31.85(12) 18_454 26_554
O3 Zr1 Zr1 164.49(12) 18_454 26_554
O3 Zr1 Zr1 74.79(12) . 26_554
O4 Zr1 Zr1 110.42(12) 18_454 26_554
O4 Zr1 Zr1 111.19(12) . 26_554
O1 Zr1 Zr1 95.94(12) 41 26_554
O1 Zr1 Zr1 38.55(10) . 26_554
Zr2 Zr1 Zr1 59.983(8) . 26_554
Zr2 Zr1 Zr1 59.983(8) 41 26_554
Zr1 Zr1 Zr1 90.0 27 26_554
O2 Zr2 O2 94.3(3) . 26_554
O2 Zr2 O5 142.64(14) . .
O2 Zr2 O5 82.87(19) 26_554 .
O2 Zr2 O5 82.87(19) . 4_554
O2 Zr2 O5 142.64(14) 26_554 4_554
O5 Zr2 O5 120.9(3) . 4_554
O2 Zr2 O5 82.87(19) . 26_554
O2 Zr2 O5 142.64(14) 26_554 26_554
O5 Zr2 O5 77.6(3) . 26_554
O5 Zr2 O5 74.2(3) 4_554 26_554
O2 Zr2 O5 142.64(14) . 27
O2 Zr2 O5 82.87(19) 26_554 27
O5 Zr2 O5 74.2(3) . 27
O5 Zr2 O5 77.6(3) 4_554 27
O5 Zr2 O5 120.9(3) 26_554 27
O2 Zr2 O1 70.77(10) . 27
O2 Zr2 O1 70.77(10) 26_554 27
O5 Zr2 O1 73.20(17) . 27
O5 Zr2 O1 140.06(14) 4_554 27
O5 Zr2 O1 73.20(17) 26_554 27
O5 Zr2 O1 140.06(14) 27 27
O2 Zr2 O1 70.77(10) . .
O2 Zr2 O1 70.77(10) 26_554 .
O5 Zr2 O1 140.06(14) . .
O5 Zr2 O1 73.20(17) 4_554 .
O5 Zr2 O1 140.06(14) 26_554 .
O5 Zr2 O1 73.20(17) 27 .
O1 Zr2 O1 122.1(3) 27 .
O2 Zr2 Zr1 32.07(5) . .
O2 Zr2 Zr1 83.46(12) 26_554 .
O5 Zr2 Zr1 164.55(17) . .
O5 Zr2 Zr1 74.52(16) 4_554 .
O5 Zr2 Zr1 109.69(15) 26_554 .
O5 Zr2 Zr1 111.11(15) 27 .
O1 Zr2 Zr1 95.47(11) 27 .
O1 Zr2 Zr1 38.74(8) . .
O2 Zr2 Zr1 32.07(5) . 27
O2 Zr2 Zr1 83.46(12) 26_554 27
O5 Zr2 Zr1 111.11(15) . 27
O5 Zr2 Zr1 109.69(15) 4_554 27
O5 Zr2 Zr1 74.52(16) 26_554 27
O5 Zr2 Zr1 164.55(17) 27 27
O1 Zr2 Zr1 38.74(8) 27 27
O1 Zr2 Zr1 95.47(11) . 27
Zr1 Zr2 Zr1 60.034(17) . 27
O2 Zr2 Zr1 83.46(12) . 26_554
O2 Zr2 Zr1 32.07(5) 26_554 26_554
O5 Zr2 Zr1 109.69(15) . 26_554
O5 Zr2 Zr1 111.11(15) 4_554 26_554
O5 Zr2 Zr1 164.55(17) 26_554 26_554
O5 Zr2 Zr1 74.52(16) 27 26_554
O1 Zr2 Zr1 95.47(11) 27 26_554
O1 Zr2 Zr1 38.74(8) . 26_554
Zr1 Zr2 Zr1 60.034(17) . 26_554
Zr1 Zr2 Zr1 90.06(3) 27 26_554
O2 Zr2 Zr1 83.46(12) . 4_554
O2 Zr2 Zr1 32.07(5) 26_554 4_554
O5 Zr2 Zr1 74.52(16) . 4_554
O5 Zr2 Zr1 164.55(17) 4_554 4_554
O5 Zr2 Zr1 111.11(15) 26_554 4_554
O5 Zr2 Zr1 109.69(15) 27 4_554
O1 Zr2 Zr1 38.74(8) 27 4_554
O1 Zr2 Zr1 95.47(11) . 4_554
Zr1 Zr2 Zr1 90.06(3) . 4_554
Zr1 Zr2 Zr1 60.034(17) 27 4_554
Zr1 Zr2 Zr1 60.034(17) 26_554 4_554
O0AA Zr3 O0AA 110.7(3) 33_554 7_454
O0AA Zr3 O0AA 110.7(3) 33_554 .
O0AA Zr3 O0AA 110.7(3) 7_454 .
O0AA Zr3 O16 80.7(6) 33_554 26_554
O0AA Zr3 O16 158.0(5) 7_454 26_554
O0AA Zr3 O16 80.7(5) . 26_554
O0AA Zr3 O16 158.0(5) 33_554 32_554
O0AA Zr3 O16 80.7(5) 7_454 32_554
O0AA Zr3 O16 80.7(6) . 32_554
O16 Zr3 O16 82.9(6) 26_554 32_554
O0AA Zr3 O16 80.7(5) 33_554 33_554
O0AA Zr3 O16 80.7(6) 7_454 33_554
O0AA Zr3 O16 158.0(5) . 33_554
O16 Zr3 O16 82.9(6) 26_554 33_554
O16 Zr3 O16 82.9(6) 32_554 33_554
O0AA Zr3 Zr3 81.1(3) 33_554 26_554
O0AA Zr3 Zr3 118.6(3) 7_454 26_554
O0AA Zr3 Zr3 30.2(3) . 26_554
O16 Zr3 Zr3 80.9(3) 26_554 26_554
O16 Zr3 Zr3 110.6(6) 32_554 26_554
O16 Zr3 Zr3 157.3(5) 33_554 26_554
O0AA Zr3 Zr3 118.6(3) 33_554 28_455
O0AA Zr3 Zr3 30.2(3) 7_454 28_455
O0AA Zr3 Zr3 81.1(3) . 28_455
O16 Zr3 Zr3 157.3(5) 26_554 28_455
O16 Zr3 Zr3 80.9(3) 32_554 28_455
O16 Zr3 Zr3 110.6(6) 33_554 28_455
Zr3 Zr3 Zr3 90.000(1) 26_554 28_455
O0AA Zr3 Zr3 30.2(3) 33_554 27_565
O0AA Zr3 Zr3 81.1(3) 7_454 27_565
O0AA Zr3 Zr3 118.6(3) . 27_565
O16 Zr3 Zr3 110.6(5) 26_554 27_565
O16 Zr3 Zr3 157.3(5) 32_554 27_565
O16 Zr3 Zr3 80.9(3) 33_554 27_565
Zr3 Zr3 Zr3 90.0 26_554 27_565
Zr3 Zr3 Zr3 90.000(1) 28_455 27_565
C38 O5 Zr2 131.5(6) 4_554 .
Zr1 O1 Zr1 102.9(2) . 26_554
Zr1 O1 Zr2 101.96(15) . .
Zr1 O1 Zr2 101.96(15) 26_554 .
Zr1 O2 Zr1 116.3(2) . 27
Zr1 O2 Zr2 115.64(14) . .
Zr1 O2 Zr2 115.64(14) 27 .
C1 O3 Zr1 130.1(5) . .
C38 O4 Zr1 130.2(6) . .
C10 C11 C10 115.4(10) 26_554 .
C10 C11 C12 122.0(5) 26_554 .
C10 C11 C12 122.0(5) . .
O3 C1 O3 129.1(8) . 26_554
O3 C1 C2 115.4(4) . .
O3 C1 C2 115.4(4) 26_554 .
C3 C2 C3 116.6(10) . 26_554
C3 C2 C1 121.7(5) . .
C3 C2 C1 121.7(5) 26_554 .
C25 C24 C29 120.0 . .
C25 C24 C12 116.6(6) . .
C29 C24 C12 123.2(6) . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 C30 123.6(8) . .
C28 C27 C30 116.4(8) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C24 120.0 . .
C28 C29 H29 120.0 . .
C24 C29 H29 120.0 . .
C13 C12 C11 107.7(6) . .
C13 C12 C24 112.6(4) . .
C11 C12 C24 110.1(5) . .
C13 C12 C24 112.6(4) . 26_554
C11 C12 C24 110.1(5) . 26_554
C24 C12 C24 103.7(7) . 26_554
C33 C32 C37 120.0 . .
C33 C32 C31 121.1(7) . .
C37 C32 C31 118.8(7) . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 C38 117.2(7) . 12
C36 C35 C38 122.8(7) . 12
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
C30 C31 C32 177.9(16) . .
C4 C3 C2 121.6(9) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C7 C6 C5 174(2) . .
C6 C5 C4 120.0(6) . .
C6 C5 C4 120.0(6) . 26_554
C4 C5 C4 118.2(12) . 26_554
C9 C8 C9 116.1(12) 26_554 .
C9 C8 C7 121.9(6) 26_554 .
C9 C8 C7 121.9(6) . .
C31 C30 C27 170.4(14) . .
C6 C7 C8 178(2) . .
C5 C4 C3 120.5(9) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C11 C10 C9 122.8(9) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C14 C13 C14 110.1(15) . 26_554
C14 C13 C12 124.7(7) . .
C14 C13 C12 124.7(7) 26_554 .
C8 C9 C10 121.4(11) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C15 C16 C15 108.0(17) 26_554 .
C15 C16 C17 125.5(8) 26_554 .
C15 C16 C17 125.5(8) . .
C14 C15 C16 123.7(14) . .
C14 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C18 C17 C16 179(4) . .
C13 C14 C15 125.4(13) . .
C13 C14 H14 117.3 . .
C15 C14 H14 117.3 . .
C20 C19 C20 106.0(16) . 26_554
C20 C19 C18 126.5(8) . .
C20 C19 C18 126.5(8) 26_554 .
C17 C18 C19 176(4) . .
C21 C22 C21 107.3(17) . 26_554
C21 C22 C23 125.8(9) . .
C21 C22 C23 125.8(9) 26_554 .
O16 C23 O16 116(3) . 26_554
O16 C23 C22 116.7(17) . .
O16 C23 C22 116.7(17) 26_554 .
O5 C38 O4 128.3(8) 4_554 .
O5 C38 C35 120(3) 4_554 6
O4 C38 C35 112(3) . 6
C19 C20 C21 126.9(13) . .
C19 C20 H20 116.6 . .
C21 C20 H20 116.6 . .
C22 C21 C20 125.3(13) . .
C22 C21 H21 117.4 . .
C20 C21 H21 117.4 . .
Zr3 O0AA Zr3 119.6(5) 26_554 .
C23 O16 Zr3 125.2(16) . 26_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.055(3) .
Zr1 O2 2.055(3) 18_454
Zr1 O3 2.215(4) 18_454
Zr1 O3 2.215(4) .
Zr1 O4 2.221(5) 18_454
Zr1 O4 2.221(5) .
Zr1 O1 2.232(3) 41
Zr1 O1 2.232(3) .
Zr1 Zr2 3.4886(11) .
Zr1 Zr2 3.4886(11) 41
Zr1 Zr1 3.4904(11) 27
Zr1 Zr1 3.4904(11) 26_554
Zr2 O2 2.067(5) .
Zr2 O2 2.067(5) 26_554
Zr2 O5 2.247(6) .
Zr2 O5 2.247(5) 4_554
Zr2 O5 2.247(6) 26_554
Zr2 O5 2.247(5) 27
Zr2 O1 2.259(5) 27
Zr2 O1 2.259(5) .
Zr2 Zr1 3.4886(11) 27
Zr2 Zr1 3.4886(11) 26_554
Zr2 Zr1 3.4886(11) 4_554
Zr3 O0AA 1.568(3) 33_554
Zr3 O0AA 1.568(3) 7_454
Zr3 O0AA 1.568(3) .
Zr3 O16 2.139(10) 26_554
Zr3 O16 2.139(10) 32_554
Zr3 O16 2.139(10) 33_554
Zr3 Zr3 2.711(5) 26_554
Zr3 Zr3 2.711(5) 28_455
Zr3 Zr3 2.711(5) 27_565
O5 C38 1.255(13) 4_554
O1 Zr1 2.232(3) 26_554
O2 Zr1 2.055(3) 27
O3 C1 1.289(5) .
O4 C38 1.324(11) .
C11 C10 1.358(9) 26_554
C11 C10 1.358(9) .
C11 C12 1.528(11) .
C1 O3 1.289(5) 26_554
C1 C2 1.489(13) .
C2 C3 1.405(8) .
C2 C3 1.405(8) 26_554
C24 C25 1.3900 .
C24 C29 1.3900 .
C24 C12 1.554(6) .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 C30 1.477(12) .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 H29 0.9300 .
C12 C13 1.453(14) .
C12 C24 1.554(6) 26_554
C32 C33 1.3900 .
C32 C37 1.3900 .
C32 C31 1.465(12) .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 C38 1.497(10) 12
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 H37 0.9300 .
C31 C30 1.130(13) .
C3 C4 1.391(10) .
C3 H3 0.9300 .
C6 C7 1.158(13) .
C6 C5 1.378(15) .
C5 C4 1.389(9) .
C5 C4 1.389(9) 26_554
C8 C9 1.368(10) 26_554
C8 C9 1.368(10) .
C8 C7 1.466(16) .
C4 H4 0.9300 .
C10 C9 1.391(11) .
C10 H10 0.9300 .
C13 C14 1.343(7) .
C13 C14 1.343(7) 26_554
C9 H9 0.9300 .
C16 C15 1.373(9) 26_554
C16 C15 1.373(9) .
C16 C17 1.397(10) .
C15 C14 1.359(8) .
C15 H15 0.9300 .
C17 C18 1.012(9) .
C14 H14 0.9300 .
C19 C20 1.352(9) .
C19 C20 1.352(9) 26_554
C19 C18 1.392(9) .
C22 C21 1.353(9) .
C22 C21 1.353(9) 26_554
C22 C23 1.459(10) .
C23 O16 1.202(15) .
C23 O16 1.202(15) 26_554
C38 O5 1.255(13) 4_554
C38 C35 1.50(5) 6
C20 C21 1.382(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
O0AA Zr3 1.568(3) 26_554
O16 Zr3 2.139(10) 26_554
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.'
