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#$Date: 2025-10-17 01:24:38 +0300 (Fri, 17 Oct 2025) $
#$Revision: 302937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576030.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_1576030
loop_
_publ_author_name
'Ortín-Rubio, Borja'
'Yang, Yunhui'
'Borrego-Marin, Emilio'
'Rostoll-Berenguer, Jaume'
'Vila, Carlos'
'Juanhuix, Judith'
'Imaz, Inhar'
'Navarro, Jorge A. R.'
'Maspoch, Daniel'
_publ_section_title
;
 Linker desymmetrisation unlocks new topologies, defective clusters, and
 catalytic activity in zirconium- and rare-earth metal--organic frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05365J
_journal_year                    2025
_chemical_formula_sum            'C44 H21 O16 Zr3'
_chemical_formula_weight         1079.30
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   39.9365(4)
_cell_length_b                   39.9365(4)
_cell_length_c                   24.4862(4)
_cell_measurement_reflns_used    356734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.268
_cell_measurement_theta_min      0.967
_cell_volume                     33821.4(7)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            356734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         30.268
_diffrn_reflns_theta_min         0.967
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.318
_exptl_crystal_description       block
_exptl_crystal_F_000             3198
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         11740
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7573
_reflns_number_total             11740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05365j3.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        33821.4(9)
_cod_database_code               1576030
_shelx_shelxl_version_number     2019/3
_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-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
Zr01 Zr 0.53540(2) 0.46460(2) 0.500000 0.0899(2) Uani 1 4 d S T P . .
Zr02 Zr 0.45597(2) 0.45597(2) 0.57210(2) 0.0986(2) Uani 1 2 d S T P . .
O003 O 0.41489(6) 0.51817(6) 0.55402(7) 0.1117(6) Uani 1 1 d . . . . .
O004 O 0.41028(6) 0.46764(7) 0.60198(9) 0.1399(8) Uani 1 1 d . . . . .
O005 O 0.46113(10) 0.46113(10) 0.66126(12) 0.1523(13) Uani 1 2 d S T P . .
O006 O 0.48288(4) 0.51712(4) 0.57098(13) 0.1347(11) Uani 1 2 d S T P . .
O007 O 0.47292(10) 0.43830(13) 0.500000 0.1583(14) Uani 1 2 d S T P . .
O008 O 0.40065(10) 0.40065(10) 0.56602(16) 0.1605(13) Uani 1 2 d S T P . .
C009 C 0.39956(10) 0.49184(11) 0.58972(13) 0.1237(10) Uani 1 1 d . . . . .
C00A C 0.36576(10) 0.48809(12) 0.62061(12) 0.1339(12) Uani 1 1 d . . . . .
C00B C 0.35133(11) 0.51216(13) 0.60750(12) 0.1514(14) Uani 1 1 d . . . . .
H00B H 0.362590 0.530335 0.579738 0.182 Uiso 1 1 calc R U . . .
C00C C 0.30319(11) 0.48189(15) 0.67859(12) 0.1620(16) Uani 1 1 d . . . . .
C00D C 0.31994(11) 0.50892(13) 0.63616(13) 0.1607(15) Uani 1 1 d . . . . .
H00D H 0.309875 0.524774 0.627225 0.193 Uiso 1 1 calc R U . . .
C00E C 0.34960(11) 0.46112(13) 0.66237(14) 0.1629(16) Uani 1 1 d . . . . .
H00E H 0.359588 0.445149 0.671040 0.196 Uiso 1 1 calc R U . . .
C00F C 0.31847(12) 0.45836(15) 0.69084(15) 0.182(2) Uani 1 1 d . . . . .
H00F H 0.307537 0.440329 0.718839 0.219 Uiso 1 1 calc R U . . .
C00G C 0.26954(12) 0.47833(16) 0.70707(13) 0.1797(19) Uani 1 1 d . . . . .
C00H C 0.24088(12) 0.4818(2) 0.68047(18) 0.096(2) Uani 0.5 2 d S T P . .
H00H H 0.243289 0.486579 0.643110 0.115 Uiso 0.5 2 calc R U P . .
C00I C 0.26591(15) 0.4717(2) 0.76449(15) 0.140(3) Uani 0.5 1 d . . P . .
H00I H 0.284908 0.469533 0.783483 0.168 Uiso 0.5 1 calc R U P . .
C00J C 0.23424(16) 0.4685(3) 0.7920(2) 0.140(4) Uani 0.5 2 d S T P . .
C00K C 0.2307(2) 0.4614(4) 0.8525(2) 0.179(6) Uani 0.5 2 d S TU P . .
C00L C 0.2260(2) 0.4520(5) 0.9735(3) 0.216(8) Uani 0.5 2 d S TU P . .
C10 C 0.2042(4) 0.4596(6) 0.8815(3) 0.344(12) Uani 0.5 1 d D U P . .
C26 C 0.2044(4) 0.4555(6) 0.9465(3) 0.422(11) Uani 0.5 1 d D U P . .
C5 C 0.1788(4) 0.4662(7) 0.9777(3) 0.422(11) Uani 0.5 1 d . U P . .
H5 H 0.162788 0.472874 0.958879 0.506 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
_geom_angle_publ_flag
O006 Zr01 O006 107.94(17) 4_665 13_666 ?
O006 Zr01 O007 70.17(7) 4_665 . ?
O006 Zr01 O007 70.17(7) 13_666 . ?
O006 Zr01 O007 70.17(7) 4_665 19_665 ?
O006 Zr01 O007 70.17(7) 13_666 19_665 ?
O007 Zr01 O007 109.6(2) . 19_665 ?
O006 Zr01 O003 142.18(6) 4_665 7_556 ?
O006 Zr01 O003 79.24(8) 13_666 7_556 ?
O007 Zr01 O003 78.29(10) . 7_556 ?
O007 Zr01 O003 142.59(5) 19_665 7_556 ?
O006 Zr01 O003 79.24(8) 4_665 4_665 ?
O006 Zr01 O003 142.18(6) 13_666 4_665 ?
O007 Zr01 O003 142.59(5) . 4_665 ?
O007 Zr01 O003 78.29(10) 19_665 4_665 ?
O003 Zr01 O003 118.31(10) 7_556 4_665 ?
O006 Zr01 O003 79.24(8) 4_665 22 ?
O006 Zr01 O003 142.18(6) 13_666 22 ?
O007 Zr01 O003 78.29(10) . 22 ?
O007 Zr01 O003 142.59(5) 19_665 22 ?
O003 Zr01 O003 74.29(10) 7_556 22 ?
O003 Zr01 O003 75.22(11) 4_665 22 ?
O006 Zr01 O003 142.18(6) 4_665 13_666 ?
O006 Zr01 O003 79.24(8) 13_666 13_666 ?
O007 Zr01 O003 142.59(5) . 13_666 ?
O007 Zr01 O003 78.29(10) 19_665 13_666 ?
O003 Zr01 O003 75.22(11) 7_556 13_666 ?
O003 Zr01 O003 74.29(10) 4_665 13_666 ?
O003 Zr01 O003 118.31(10) 22 13_666 ?
O006 Zr01 Zr02 34.82(4) 4_665 . ?
O006 Zr01 Zr02 89.79(7) 13_666 . ?
O007 Zr01 Zr02 35.37(6) . . ?
O007 Zr01 Zr02 90.41(10) 19_665 . ?
O003 Zr01 Zr02 110.94(5) 7_556 . ?
O003 Zr01 Zr02 111.19(5) 4_665 . ?
O003 Zr01 Zr02 75.35(5) 22 . ?
O003 Zr01 Zr02 166.34(5) 13_666 . ?
O006 Zr01 Zr02 34.82(4) 4_665 4_665 ?
O006 Zr01 Zr02 89.79(7) 13_666 4_665 ?
O007 Zr01 Zr02 90.40(10) . 4_665 ?
O007 Zr01 Zr02 35.37(6) 19_665 4_665 ?
O003 Zr01 Zr02 166.34(5) 7_556 4_665 ?
O003 Zr01 Zr02 75.35(5) 4_665 4_665 ?
O003 Zr01 Zr02 111.19(5) 22 4_665 ?
O003 Zr01 Zr02 110.93(5) 13_666 4_665 ?
Zr02 Zr01 Zr02 60.444(13) . 4_665 ?
O006 Zr01 Zr02 89.79(7) 4_665 16_556 ?
O006 Zr01 Zr02 34.82(4) 13_666 16_556 ?
O007 Zr01 Zr02 35.37(6) . 16_556 ?
O007 Zr01 Zr02 90.41(10) 19_665 16_556 ?
O003 Zr01 Zr02 75.35(5) 7_556 16_556 ?
O003 Zr01 Zr02 166.34(5) 4_665 16_556 ?
O003 Zr01 Zr02 110.93(5) 22 16_556 ?
O003 Zr01 Zr02 111.19(5) 13_666 16_556 ?
Zr02 Zr01 Zr02 60.703(12) . 16_556 ?
Zr02 Zr01 Zr02 90.997(12) 4_665 16_556 ?
O006 Zr01 Zr02 89.79(7) 4_665 13_666 ?
O006 Zr01 Zr02 34.82(4) 13_666 13_666 ?
O007 Zr01 Zr02 90.40(10) . 13_666 ?
O007 Zr01 Zr02 35.37(6) 19_665 13_666 ?
O003 Zr01 Zr02 111.19(5) 7_556 13_666 ?
O003 Zr01 Zr02 110.93(5) 4_665 13_666 ?
O003 Zr01 Zr02 166.34(5) 22 13_666 ?
O003 Zr01 Zr02 75.35(5) 13_666 13_666 ?
Zr02 Zr01 Zr02 90.996(12) . 13_666 ?
Zr02 Zr01 Zr02 60.702(12) 4_665 13_666 ?
Zr02 Zr01 Zr02 60.446(13) 16_556 13_666 ?
O006 Zr02 O006 67.92(12) . 4_665 ?
O006 Zr02 O007 107.97(15) . . ?
O006 Zr02 O007 71.41(12) 4_665 . ?
O006 Zr02 O007 71.42(12) . 7_556 ?
O006 Zr02 O007 107.97(15) 4_665 7_556 ?
O007 Zr02 O007 68.31(15) . 7_556 ?
O006 Zr02 O005 86.26(12) . . ?
O006 Zr02 O005 86.26(12) 4_665 . ?
O007 Zr02 O005 145.54(7) . . ?
O007 Zr02 O005 145.54(7) 7_556 . ?
O006 Zr02 O008 145.75(6) . . ?
O006 Zr02 O008 145.75(6) 4_665 . ?
O007 Zr02 O008 86.43(14) . . ?
O007 Zr02 O008 86.43(14) 7_556 . ?
O005 Zr02 O008 99.25(15) . . ?
O006 Zr02 O004 76.05(9) . . ?
O006 Zr02 O004 139.19(10) 4_665 . ?
O007 Zr02 O004 140.54(10) . . ?
O007 Zr02 O004 76.65(10) 7_556 . ?
O005 Zr02 O004 72.58(7) . . ?
O008 Zr02 O004 73.56(8) . . ?
O006 Zr02 O004 139.19(10) . 22 ?
O006 Zr02 O004 76.05(9) 4_665 22 ?
O007 Zr02 O004 76.65(10) . 22 ?
O007 Zr02 O004 140.54(10) 7_556 22 ?
O005 Zr02 O004 72.59(7) . 22 ?
O008 Zr02 O004 73.56(8) . 22 ?
O004 Zr02 O004 126.57(11) . 22 ?
O006 Zr02 Zr01 35.36(8) . 13_666 ?
O006 Zr02 Zr01 88.15(7) 4_665 13_666 ?
O007 Zr02 Zr01 88.78(10) . 13_666 ?
O007 Zr02 Zr01 36.07(9) 7_556 13_666 ?
O005 Zr02 Zr01 117.11(7) . 13_666 ?
O008 Zr02 Zr01 117.92(6) . 13_666 ?
O004 Zr02 Zr01 72.20(5) . 13_666 ?
O004 Zr02 Zr01 161.18(5) 22 13_666 ?
O006 Zr02 Zr01 88.14(8) . . ?
O006 Zr02 Zr01 35.36(7) 4_665 . ?
O007 Zr02 Zr01 36.07(9) . . ?
O007 Zr02 Zr01 88.78(10) 7_556 . ?
O005 Zr02 Zr01 117.11(7) . . ?
O008 Zr02 Zr01 117.92(6) . . ?
O004 Zr02 Zr01 161.18(5) . . ?
O004 Zr02 Zr01 72.20(5) 22 . ?
Zr01 Zr02 Zr01 89.003(12) 13_666 . ?
O006 Zr02 Zr02 33.97(6) . 4_665 ?
O006 Zr02 Zr02 33.97(6) 4_665 4_665 ?
O007 Zr02 Zr02 90.38(12) . 4_665 ?
O007 Zr02 Zr02 90.39(12) 7_556 4_665 ?
O005 Zr02 Zr02 84.61(11) . 4_665 ?
O008 Zr02 Zr02 176.15(10) . 4_665 ?
O004 Zr02 Zr02 107.81(7) . 4_665 ?
O004 Zr02 Zr02 107.81(7) 22 4_665 ?
Zr01 Zr02 Zr02 59.778(7) 13_666 4_665 ?
Zr01 Zr02 Zr02 59.779(7) . 4_665 ?
O006 Zr02 Zr02 89.26(9) . 16_556 ?
O006 Zr02 Zr02 89.27(9) 4_665 16_556 ?
O007 Zr02 Zr02 34.16(8) . 16_556 ?
O007 Zr02 Zr02 34.16(8) 7_556 16_556 ?
O005 Zr02 Zr02 174.61(11) . 16_556 ?
O008 Zr02 Zr02 86.14(10) . 16_556 ?
O004 Zr02 Zr02 109.24(6) . 16_556 ?
O004 Zr02 Zr02 109.24(6) 22 16_556 ?
Zr01 Zr02 Zr02 59.648(6) 13_666 16_556 ?
Zr01 Zr02 Zr02 59.650(6) . 16_556 ?
Zr02 Zr02 Zr02 90.0 4_665 16_556 ?
C009 O003 Zr01 131.63(16) . 13_666 ?
C009 O004 Zr02 134.8(2) . . ?
Zr02 O006 Zr02 112.06(11) . 4_665 ?
Zr02 O006 Zr01 109.81(10) . 13_666 ?
Zr02 O006 Zr01 109.81(10) 4_665 13_666 ?
Zr02 O007 Zr02 111.69(15) 16_556 . ?
Zr02 O007 Zr01 108.56(13) 16_556 . ?
Zr02 O007 Zr01 108.56(13) . . ?
O003 C009 O004 125.9(3) . . ?
O003 C009 C00A 118.2(3) . . ?
O004 C009 C00A 115.8(3) . . ?
C00B C00A C00E 121.1(3) . . ?
C00B C00A C009 119.0(3) . . ?
C00E C00A C009 119.9(3) . . ?
C00A C00B C00D 119.3(3) . . ?
C00A C00B H00B 120.3 . . ?
C00D C00B H00B 120.3 . . ?
C00F C00C C00D 118.7(3) . . ?
C00F C00C C00G 121.9(4) . . ?
C00D C00C C00G 119.4(3) . . ?
C00B C00D C00C 120.5(3) . . ?
C00B C00D H00D 119.7 . . ?
C00C C00D H00D 119.7 . . ?
C00F C00E C00A 119.0(3) . . ?
C00F C00E H00E 120.5 . . ?
C00A C00E H00E 120.5 . . ?
C00E C00F C00C 121.4(3) . . ?
C00E C00F H00F 119.3 . . ?
C00C C00F H00F 119.3 . . ?
C00H C00G C00I 118.1(3) . . ?
C00H C00G C00C 122.3(3) . . ?
C00I C00G C00C 119.6(3) . . ?
C00G C00H C00G 122.8(4) . 20 ?
C00G C00H H00H 118.6 . . ?
C00G C00H H00H 118.6 20 . ?
C00J C00I C00G 120.2(3) . . ?
C00J C00I H00I 119.9 . . ?
C00G C00I H00I 119.9 . . ?
C00I C00J C00I 120.7(5) . 20 ?
C00I C00J C00K 119.7(2) . . ?
C00I C00J C00K 119.7(2) 20 . ?
C10 C00K C10 110.3(8) 20 . ?
C10 C00K C00J 124.7(4) 20 . ?
C10 C00K C00J 124.7(4) . . ?
C26 C00L C26 108.6(11) 20 . ?
C26 C00L C00L 125.0(5) 20 16_557 ?
C26 C00L C00L 125.0(5) . 16_557 ?
C00K C10 C26 121.6(8) . . ?
C00L C26 C5 113.7(8) . . ?
C00L C26 C10 128.8(9) . . ?
C5 C26 C10 116.0(9) . . ?
C00L C26 C26 35.7(6) . 20 ?
C5 C26 C26 145.5(7) . 20 ?
C10 C26 C26 93.3(5) . 20 ?
C5 C5 C26 120.6(6) 16_557 . ?
C5 C5 H5 119.7 16_557 . ?
C26 C5 H5 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr01 O006 2.149(3) 4_665 ?
Zr01 O006 2.149(3) 13_666 ?
Zr01 O007 2.170(3) . ?
Zr01 O007 2.170(3) 19_665 ?
Zr01 O003 2.1904(19) 7_556 ?
Zr01 O003 2.1904(19) 4_665 ?
Zr01 O003 2.1904(19) 22 ?
Zr01 O003 2.1904(19) 13_666 ?
Zr01 Zr02 3.4938(4) . ?
Zr01 Zr02 3.4938(4) 4_665 ?
Zr01 Zr02 3.4938(4) 16_556 ?
Zr01 Zr02 3.4938(4) 13_666 ?
Zr02 O006 2.1204(15) . ?
Zr02 O006 2.1206(15) 4_665 ?
Zr02 O007 2.1334(19) . ?
Zr02 O007 2.1334(19) 7_556 ?
Zr02 O005 2.193(3) . ?
Zr02 O008 2.214(4) . ?
Zr02 O004 2.2208(19) . ?
Zr02 O004 2.2208(19) 22 ?
Zr02 Zr02 3.5172(8) 4_665 ?
Zr02 Zr02 3.5308(7) 16_556 ?
O003 C009 1.265(4) . ?
O004 C009 1.274(4) . ?
C009 C00A 1.488(4) . ?
C00A C00B 1.383(4) . ?
C00A C00E 1.388(5) . ?
C00B C00D 1.385(4) . ?
C00B H00B 0.9300 . ?
C00C C00F 1.385(5) . ?
C00C C00D 1.403(5) . ?
C00C C00G 1.457(4) . ?
C00D H00D 0.9300 . ?
C00E C00F 1.381(4) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00H 1.382(4) . ?
C00G C00I 1.425(5) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.381(5) . ?
C00I H00I 0.9300 . ?
C00J C00K 1.500(7) . ?
C00K C10 1.248(10) 20 ?
C00K C10 1.248(10) . ?
C00L C26 1.149(10) 20 ?
C00L C26 1.149(10) . ?
C00L C00L 1.300(14) 16_557 ?
C10 C26 1.601(10) . ?
C26 C5 1.498(15) . ?
C26 C26 1.87(2) 20 ?
C5 C5 1.093(16) 16_557 ?
C5 H5 0.9300 . ?
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
_geom_torsion_publ_flag
Zr01 O003 C009 O004 -1.3(6) 13_666 . . . ?
Zr01 O003 C009 C00A 179.0(2) 13_666 . . . ?
Zr02 O004 C009 O003 -1.4(6) . . . . ?
Zr02 O004 C009 C00A 178.3(2) . . . . ?
O003 C009 C00A C00B 3.0(5) . . . . ?
O004 C009 C00A C00B -176.8(3) . . . . ?
O003 C009 C00A C00E -176.1(4) . . . . ?
O004 C009 C00A C00E 4.1(5) . . . . ?
C00E C00A C00B C00D -0.8(6) . . . . ?
C009 C00A C00B C00D -179.8(4) . . . . ?
C00A C00B C00D C00C 0.9(6) . . . . ?
C00F C00C C00D C00B -0.5(7) . . . . ?
C00G C00C C00D C00B -178.3(4) . . . . ?
C00B C00A C00E C00F 0.4(6) . . . . ?
C009 C00A C00E C00F 179.4(4) . . . . ?
C00A C00E C00F C00C 0.0(7) . . . . ?
C00D C00C C00F C00E 0.1(7) . . . . ?
C00G C00C C00F C00E 177.8(4) . . . . ?
C00F C00C C00G C00H -140.6(6) . . . . ?
C00D C00C C00G C00H 37.1(8) . . . . ?
C00F C00C C00G C00I 40.4(8) . . . . ?
C00D C00C C00G C00I -141.9(6) . . . . ?
C00I C00G C00H C00G -1.2(12) . . . 20 ?
C00C C00G C00H C00G 179.8(5) . . . 20 ?
C00H C00G C00I C00J 0.6(12) . . . . ?
C00C C00G C00I C00J 179.6(7) . . . . ?
C00G C00I C00J C00I -0.1(17) . . . 20 ?
C00G C00I C00J C00K 179.9(9) . . . . ?
C00I C00J C00K C10 3(2) . . . 20 ?
C00I C00J C00K C10 -177.0(15) 20 . . 20 ?
C00I C00J C00K C10 177.0(15) . . . . ?
C00I C00J C00K C10 -3(2) 20 . . . ?
C10 C00K C10 C26 0(3) 20 . . . ?
C00J C00K C10 C26 -174.9(14) . . . . ?
C26 C00L C26 C5 -158.6(12) 20 . . . ?
C00L C00L C26 C5 9(2) 16_557 . . . ?
C26 C00L C26 C10 7(4) 20 . . . ?
C00L C00L C26 C10 174.0(12) 16_557 . . . ?
C00L C00L C26 C26 167(3) 16_557 . . 20 ?
C00K C10 C26 C00L -4(3) . . . . ?
C00K C10 C26 C5 161(2) . . . . ?
C00K C10 C26 C26 0.1(16) . . . 20 ?
C00L C26 C5 C5 -8(2) . . . 16_557 ?
C10 C26 C5 C5 -175.6(9) . . . 16_557 ?
C26 C26 C5 C5 -30(2) 20 . . 16_557 ?
