#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:39:42 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302498 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/51/1575189.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_1575189
loop_
_publ_author_name
'Liu, Yi-Fan'
'He, Huihui'
'Gao, Lei'
'Liang, Rong-Ran'
'Li, Ji'
'Huang, Jinyi'
'Yin, Ya'
'Meng, Yuxuan'
'Zhong, Yuxiu'
'Luo, Rengan'
'Zhang, Liang-Liang'
'Zhou, Hong-Cai'
'Yuan, Shuai'
_publ_section_title
;
 Chemical and mechanical modifications of flexible metal-organic
 frameworks for enhancing photocatalysis.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              14995
_journal_page_last               15003
_journal_paper_doi               10.1039/d5sc02797g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C108 H80 O32 Zr6'
_chemical_formula_weight         2437.04
_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   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   50.711(4)
_cell_length_b                   50.711(4)
_cell_length_c                   15.1298(11)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.68
_cell_measurement_theta_min      2.29
_cell_volume                     33695(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10722
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.821
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.360
_exptl_crystal_description       needle
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.112
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     559
_refine_ls_restrained_S_all      1.904
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.1447
_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)+(0.0231P)²+108.9560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7068
_reflns_number_total             10722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02797g2.cif
_cod_data_source_block           128Y
_cod_depositor_comments
'Adding full bibliography for 1575186--1575189.cif.'
_cod_original_cell_volume        33695(6)
_cod_database_code               1575189
_shelx_shelxl_version_number     2019/2
_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. 
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, 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
Zr1 Zr 0.52798(2) 0.47202(2) 0.000000 0.0450(2) Uani 1 4 d GS TU P . .
Zr2 Zr 0.46143(8) 0.46143(8) 0.1024(3) 0.0744(7) Uani 0.565(6) 2 d S TU P A 1
Zr2' Zr 0.47060(10) 0.47060(10) 0.1332(4) 0.0744(7) Uani 0.435(6) 2 d S TU P A 2
O1 O 0.51444(10) 0.43348(10) 0.0859(3) 0.0816(10) Uani 1 1 d . U . . .
O2 O 0.47235(12) 0.42826(11) 0.1567(4) 0.1027(11) Uani 1 1 d . U . . .
O3 O 0.51353(7) 0.48647(7) 0.1137(5) 0.0927(14) Uani 1 2 d S TU P A .
O4 O 0.47992(16) 0.45249(16) 0.000000 0.0962(14) Uani 1 2 d S TU P A .
O5 O 0.4566(3) 0.4566(3) 0.2387(10) 0.099(2) Uani 0.565(6) 2 d S TU P A 1
H5 H 0.455600 0.438490 0.253375 0.119 Uiso 0.565(6) 1 d R U P A 1
O6 O 0.4192(3) 0.4192(3) 0.0716(10) 0.100(2) Uani 0.565(6) 2 d S TU P A 1
H6 H 0.406107 0.420910 0.100373 0.120 Uiso 0.565(6) 1 d R U P A 1
O5' O 0.4722(4) 0.4722(4) 0.2676(12) 0.099(2) Uani 0.435(6) 2 d S T P A 2
H5' H 0.470605 0.453230 0.280893 0.119 Uiso 0.435(6) 1 d R U P A 2
O6' O 0.4248(3) 0.4248(3) 0.1349(13) 0.100(2) Uani 0.435(6) 2 d S T P A 2
H6' H 0.411492 0.425740 0.162198 0.120 Uiso 0.435(6) 1 d R U P A 2
C1 C 0.49345(18) 0.41968(15) 0.1353(6) 0.0941(13) Uani 1 1 d D U . . .
C5 C 0.48186(15) 0.33927(11) 0.2615(4) 0.1283(18) Uani 1 1 d G U . . .
C6 C 0.50709(13) 0.35749(13) 0.2093(4) 0.1182(16) Uani 1 1 d G U . . .
H6A H 0.522687 0.352480 0.202158 0.142 Uiso 1 1 calc R U . . .
C7 C 0.50951(12) 0.38303(12) 0.1677(4) 0.1168(17) Uani 1 1 d G U . . .
H7 H 0.526752 0.395485 0.131997 0.140 Uiso 1 1 calc R U . . .
C2 C 0.48669(14) 0.39036(11) 0.1782(4) 0.1116(16) Uani 1 1 d DG U . . .
C3 C 0.46146(12) 0.37214(13) 0.2304(4) 0.1194(17) Uani 1 1 d G U . . .
H3 H 0.445862 0.377147 0.237540 0.143 Uiso 1 1 calc R U . . .
C4 C 0.45904(12) 0.34659(12) 0.2720(4) 0.1350(18) Uani 1 1 d G U . . .
H4 H 0.441796 0.334143 0.307703 0.162 Uiso 1 1 calc R U . . .
C10 C 0.45129(15) 0.26697(14) 0.4013(5) 0.158(2) Uani 1 1 d G U . . .
H10 H 0.433044 0.253101 0.431032 0.189 Uiso 1 1 calc R U . . .
C11 C 0.47690(19) 0.26379(14) 0.4080(4) 0.141(2) Uani 1 1 d G U . . .
C12 C 0.50360(15) 0.28409(17) 0.3645(5) 0.160(2) Uani 1 1 d G U . B 2
H12 H 0.521096 0.281914 0.369095 0.192 Uiso 1 1 calc R U . B 2
C13 C 0.50469(14) 0.30758(14) 0.3143(5) 0.152(2) Uani 1 1 d G U . B 2
H13 H 0.522937 0.321449 0.284594 0.182 Uiso 1 1 calc R U . B 2
C8 C 0.47908(18) 0.31076(13) 0.3076(4) 0.141(2) Uani 1 1 d G U . . .
C9 C 0.45239(14) 0.29046(17) 0.3511(5) 0.152(2) Uani 1 1 d G U . . .
H9 H 0.434885 0.292637 0.346530 0.183 Uiso 1 1 calc R U . . .
C14 C 0.4733(3) 0.23666(16) 0.4571(10) 0.150(2) Uani 1 2 d S TU P B .
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
O4 Zr1 O4 107.7(4) . 21_665 ?
O4 Zr1 O3 69.49(14) . 16 ?
O4 Zr1 O3 69.49(14) 21_665 16 ?
O4 Zr1 O3 69.49(14) . . ?
O4 Zr1 O3 69.49(14) 21_665 . ?
O3 Zr1 O3 107.2(4) 16 . ?
O4 Zr1 O1 78.80(18) . . ?
O4 Zr1 O1 142.75(13) 21_665 . ?
O3 Zr1 O1 142.01(13) 16 . ?
O3 Zr1 O1 79.47(19) . . ?
O4 Zr1 O1 142.75(13) . 21_665 ?
O4 Zr1 O1 78.80(18) 21_665 21_665 ?
O3 Zr1 O1 142.01(13) 16 21_665 ?
O3 Zr1 O1 79.48(19) . 21_665 ?
O1 Zr1 O1 75.7(2) . 21_665 ?
O4 Zr1 O1 78.80(18) . 16 ?
O4 Zr1 O1 142.75(13) 21_665 16 ?
O3 Zr1 O1 79.48(19) 16 16 ?
O3 Zr1 O1 142.01(13) . 16 ?
O1 Zr1 O1 74.2(3) . 16 ?
O1 Zr1 O1 118.7(2) 21_665 16 ?
O4 Zr1 O1 142.75(13) . 10_665 ?
O4 Zr1 O1 78.80(18) 21_665 10_665 ?
O3 Zr1 O1 79.48(19) 16 10_665 ?
O3 Zr1 O1 142.01(13) . 10_665 ?
O1 Zr1 O1 118.7(2) . 10_665 ?
O1 Zr1 O1 74.2(3) 21_665 10_665 ?
O1 Zr1 O1 75.7(2) 16 10_665 ?
O4 Zr1 Zr2 30.12(12) . 16 ?
O4 Zr1 Zr2 92.11(18) 21_665 16 ?
O3 Zr1 Zr2 39.42(12) 16 16 ?
O3 Zr1 Zr2 86.52(16) . 16 ?
O1 Zr1 Zr2 106.39(14) . 16 ?
O1 Zr1 Zr2 165.28(12) 21_665 16 ?
O1 Zr1 Zr2 75.44(11) 16 16 ?
O1 Zr1 Zr2 115.69(15) 10_665 16 ?
O4 Zr1 Zr2 92.11(18) . 4_665 ?
O4 Zr1 Zr2 30.12(12) 21_665 4_665 ?
O3 Zr1 Zr2 86.52(16) 16 4_665 ?
O3 Zr1 Zr2 39.42(12) . 4_665 ?
O1 Zr1 Zr2 115.69(15) . 4_665 ?
O1 Zr1 Zr2 75.44(11) 21_665 4_665 ?
O1 Zr1 Zr2 165.28(12) 16 4_665 ?
O1 Zr1 Zr2 106.39(14) 10_665 4_665 ?
Zr2 Zr1 Zr2 90.87(8) 16 4_665 ?
O4 Zr1 Zr2 92.11(18) . 13_665 ?
O4 Zr1 Zr2 30.12(12) 21_665 13_665 ?
O3 Zr1 Zr2 39.42(12) 16 13_665 ?
O3 Zr1 Zr2 86.52(16) . 13_665 ?
O1 Zr1 Zr2 165.27(12) . 13_665 ?
O1 Zr1 Zr2 106.39(14) 21_665 13_665 ?
O1 Zr1 Zr2 115.69(15) 16 13_665 ?
O1 Zr1 Zr2 75.44(11) 10_665 13_665 ?
Zr2 Zr1 Zr2 67.90(14) 16 13_665 ?
Zr2 Zr1 Zr2 52.50(15) 4_665 13_665 ?
O4 Zr1 Zr2 30.12(12) . . ?
O4 Zr1 Zr2 92.11(18) 21_665 . ?
O3 Zr1 Zr2 86.52(16) 16 . ?
O3 Zr1 Zr2 39.42(12) . . ?
O1 Zr1 Zr2 75.43(11) . . ?
O1 Zr1 Zr2 115.69(15) 21_665 . ?
O1 Zr1 Zr2 106.39(14) 16 . ?
O1 Zr1 Zr2 165.28(12) 10_665 . ?
Zr2 Zr1 Zr2 52.50(15) 16 . ?
Zr2 Zr1 Zr2 67.91(14) 4_665 . ?
Zr2 Zr1 Zr2 90.87(8) 13_665 . ?
O4 Zr2 O4 75.1(3) . 9 ?
O4 Zr2 O5 142.41(17) . . ?
O4 Zr2 O5 142.41(17) 9 . ?
O4 Zr2 O2 77.6(2) . . ?
O4 Zr2 O2 150.4(3) 9 . ?
O5 Zr2 O2 66.1(2) . . ?
O4 Zr2 O2 150.4(3) . 22 ?
O4 Zr2 O2 77.6(2) 9 22 ?
O5 Zr2 O2 66.1(2) . 22 ?
O2 Zr2 O2 125.5(3) . 22 ?
O4 Zr2 O6 87.3(4) . . ?
O4 Zr2 O6 87.3(4) 9 . ?
O5 Zr2 O6 95.5(5) . . ?
O2 Zr2 O6 80.0(3) . . ?
O2 Zr2 O6 80.0(3) 22 . ?
O4 Zr2 O3 68.8(3) . . ?
O4 Zr2 O3 105.6(3) 9 . ?
O5 Zr2 O3 91.6(4) . . ?
O2 Zr2 O3 74.5(2) . . ?
O2 Zr2 O3 130.8(3) 22 . ?
O6 Zr2 O3 148.05(16) . . ?
O4 Zr2 O3 105.6(3) . 4_665 ?
O4 Zr2 O3 68.8(3) 9 4_665 ?
O5 Zr2 O3 91.6(4) . 4_665 ?
O2 Zr2 O3 130.8(3) . 4_665 ?
O2 Zr2 O3 74.5(2) 22 4_665 ?
O6 Zr2 O3 148.05(16) . 4_665 ?
O3 Zr2 O3 62.4(3) . 4_665 ?
O4 Zr2 Zr2 38.43(17) . 16 ?
O4 Zr2 Zr2 38.43(17) 9 16 ?
O5 Zr2 Zr2 173.2(4) . 16 ?
O2 Zr2 Zr2 112.18(19) . 16 ?
O2 Zr2 Zr2 112.18(19) 22 16 ?
O6 Zr2 Zr2 77.7(4) . 16 ?
O3 Zr2 Zr2 94.3(2) . 16 ?
O3 Zr2 Zr2 94.3(2) 4_665 16 ?
O4 Zr2 Zr1 32.6(2) . . ?
O4 Zr2 Zr1 90.7(2) 9 . ?
O5 Zr2 Zr1 120.4(2) . . ?
O2 Zr2 Zr1 71.81(14) . . ?
O2 Zr2 Zr1 159.32(19) 22 . ?
O6 Zr2 Zr1 116.9(2) . . ?
O3 Zr2 Zr1 36.25(17) . . ?
O3 Zr2 Zr1 85.43(17) 4_665 . ?
Zr2 Zr2 Zr1 63.75(7) 16 . ?
O4 Zr2 Zr1 90.7(2) . 13_665 ?
O4 Zr2 Zr1 32.6(2) 9 13_665 ?
O5 Zr2 Zr1 120.4(2) . 13_665 ?
O2 Zr2 Zr1 159.32(19) . 13_665 ?
O2 Zr2 Zr1 71.81(14) 22 13_665 ?
O6 Zr2 Zr1 116.9(2) . 13_665 ?
O3 Zr2 Zr1 85.43(17) . 13_665 ?
O3 Zr2 Zr1 36.24(17) 4_665 13_665 ?
Zr2 Zr2 Zr1 63.75(7) 16 13_665 ?
Zr1 Zr2 Zr1 89.13(8) . 13_665 ?
O3 Zr2' O3 76.1(3) . 4_665 ?
O3 Zr2' O5' 97.0(5) . . ?
O3 Zr2' O5' 97.0(5) 4_665 . ?
O3 Zr2' O2 81.1(2) . . ?
O3 Zr2' O2 156.8(3) 4_665 . ?
O5' Zr2' O2 81.9(3) . . ?
O3 Zr2' O2 156.8(3) . 22 ?
O3 Zr2' O2 81.1(2) 4_665 22 ?
O2 Zr2' O2 121.3(3) . 22 ?
O3 Zr2' O6' 140.8(2) . . ?
O3 Zr2' O6' 140.7(2) 4_665 . ?
O5' Zr2' O6' 91.7(7) . . ?
O2 Zr2' O6' 62.3(2) . . ?
O2 Zr2' O6' 62.3(2) 22 . ?
O3 Zr2' O4 68.1(3) . . ?
O3 Zr2' O4 104.9(3) 4_665 . ?
O5' Zr2' O4 149.05(17) . . ?
O2 Zr2' O4 69.4(2) . . ?
O2 Zr2' O4 122.6(3) 22 . ?
O6' Zr2' O4 85.1(5) . . ?
O3 Zr2' O4 104.9(3) . 9 ?
O3 Zr2' O4 68.1(3) 4_665 9 ?
O5' Zr2' O4 149.05(17) . 9 ?
O2 Zr2' O4 122.6(3) . 9 ?
O2 Zr2' O4 69.4(2) 22 9 ?
O6' Zr2' O4 85.1(5) . 9 ?
O4 Zr2' O4 61.4(3) . 9 ?
O3 Zr2' Zr2' 39.40(18) . 4_665 ?
O3 Zr2' Zr2' 39.40(18) 4_665 4_665 ?
O2 Zr2' Zr2' 117.60(18) . 4_665 ?
O2 Zr2' Zr2' 117.60(18) 22 4_665 ?
O4 Zr2' Zr2' 95.4(2) . 4_665 ?
O4 Zr2' Zr2' 95.4(2) 9 4_665 ?
O3 Zr2' Zr1 32.1(2) . . ?
O3 Zr2' Zr1 90.9(2) 4_665 . ?
O5' Zr2' Zr1 123.8(3) . . ?
O2 Zr2' Zr1 71.26(15) . . ?
O2 Zr2' Zr1 154.0(3) 22 . ?
O6' Zr2' Zr1 115.5(3) . . ?
O4 Zr2' Zr1 36.10(17) . . ?
O4 Zr2' Zr1 84.7(2) 9 . ?
Zr2' Zr2' Zr1 64.86(9) 4_665 . ?
O3 Zr2' Zr1 90.9(2) . 13_665 ?
O3 Zr2' Zr1 32.1(2) 4_665 13_665 ?
O2 Zr2' Zr1 154.0(3) . 13_665 ?
O2 Zr2' Zr1 71.26(15) 22 13_665 ?
O4 Zr2' Zr1 84.7(2) . 13_665 ?
O4 Zr2' Zr1 36.10(17) 9 13_665 ?
Zr1 Zr2' Zr1 88.87(10) . 13_665 ?
C1 O1 Zr1 133.9(4) . . ?
C1 O2 Zr2 133.7(5) . . ?
C1 O2 Zr2' 132.8(4) . . ?
Zr2' O3 Zr1 119.3(3) . . ?
Zr2' O3 Zr1 119.3(3) 4_665 . ?
Zr1 O3 Zr2 104.3(2) . 4_665 ?
Zr1 O3 Zr2 104.3(2) . . ?
Zr2 O3 Zr2 116.9(3) 4_665 . ?
Zr2 O4 Zr2 103.1(3) 16 . ?
Zr2 O4 Zr1 117.3(3) 16 . ?
Zr2 O4 Zr1 117.3(3) . . ?
Zr1 O4 Zr2' 103.0(2) . . ?
Zr2 O4 Zr2' 14.27(12) 16 16 ?
Zr2 O4 Zr2' 111.7(3) . 16 ?
Zr1 O4 Zr2' 103.0(2) . 16 ?
Zr2 O5 H5 107.5 . . ?
Zr2 O6 H6 103.1 . . ?
Zr2 O6 H6 103.1(2) . 22 ?
H6 O6 H6 102.4 . 22 ?
Zr2' O5' H5' 101.0 . . ?
Zr2' O6' H6' 113.2 . . ?
Zr2' O6' H6 124.2(14) . 22 ?
H6' O6' H6 122.4 . 22 ?
H6 O6' H6' 63.1 22 22 ?
O1 C1 O2 124.4(6) . . ?
O1 C1 C2 123.1(6) . . ?
O2 C1 C2 112.5(6) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 120.0(5) . . ?
C4 C5 C8 120.0(5) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 114.1(5) . . ?
C3 C2 C1 125.7(5) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 116.9(8) . . ?
C12 C11 C14 122.9(7) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 120.4(6) . . ?
C13 C8 C5 119.2(6) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C14 C14 C11 119.8(8) 16_556 20 ?
C14 C14 C11 119.8(6) 16_556 . ?
C11 C14 C11 118.9(13) 20 . ?
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
Zr1 O4 2.123(7) . ?
Zr1 O4 2.123(7) 21_665 ?
Zr1 O3 2.137(7) 16 ?
Zr1 O3 2.137(7) . ?
Zr1 O1 2.154(4) . ?
Zr1 O1 2.154(4) 21_665 ?
Zr1 O1 2.154(4) 16 ?
Zr1 O1 2.154(4) 10_665 ?
Zr1 Zr2 3.502(2) 16 ?
Zr1 Zr2 3.502(2) 4_665 ?
Zr1 Zr2 3.502(2) 13_665 ?
Zr1 Zr2 3.502(2) . ?
Zr2 O4 1.977(5) . ?
Zr2 O4 1.977(5) 9 ?
Zr2 O5 2.078(15) . ?
Zr2 O2 2.178(5) . ?
Zr2 O2 2.178(5) 22 ?
Zr2 O6 2.191(13) . ?
Zr2 O3 2.295(5) . ?
Zr2 O3 2.295(5) 4_665 ?
Zr2 Zr2 3.098(9) 16 ?
Zr2' O3 1.930(5) . ?
Zr2' O3 1.930(5) 4_665 ?
Zr2' O5' 2.035(19) . ?
Zr2' O2 2.221(5) . ?
Zr2' O2 2.221(5) 22 ?
Zr2' O6' 2.320(17) . ?
Zr2' O4 2.358(6) . ?
Zr2' O4 2.358(6) 9 ?
Zr2' Zr2' 2.982(10) 4_665 ?
O1 C1 1.199(8) . ?
O2 C1 1.380(8) . ?
O5 H5 0.9201 . ?
O6 H6 0.8342 . ?
O6 H6 0.8343 22 ?
O5' H5' 0.9472 . ?
O6' H6' 0.8138 . ?
O6' H6' 0.8138 22 ?
C1 C2 1.496(6) . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C5 C8 1.547(5) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C2 1.3900 . ?
C7 H7 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C14 1.492(8) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C8 1.3900 . ?
C13 H13 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C14 C14 1.30(3) 16_556 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5'^b H5'^b O2 0.95 2.29 2.793(15) 112.3 . yes
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
Zr1 O1 C1 O2 -7.1(13) . . . . ?
Zr1 O1 C1 C2 170.5(5) . . . . ?
Zr2 O2 C1 O1 12.4(13) . . . . ?
Zr2' O2 C1 O1 -11.2(13) . . . . ?
Zr2 O2 C1 C2 -165.4(5) . . . . ?
Zr2' O2 C1 C2 171.0(5) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 179.7(6) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 175.5(6) . . . . ?
O1 C1 C2 C7 10.2(10) . . . . ?
O2 C1 C2 C7 -172.0(5) . . . . ?
O1 C1 C2 C3 -174.6(6) . . . . ?
O2 C1 C2 C3 3.3(10) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -175.0(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C8 C5 C4 C3 -179.7(6) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C14 -175.3(8) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C14 C11 C12 C13 175.0(9) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 C5 172.3(6) . . . . ?
C6 C5 C8 C9 -172.3(4) . . . . ?
C4 C5 C8 C9 7.4(7) . . . . ?
C6 C5 C8 C13 15.4(7) . . . . ?
C4 C5 C8 C13 -164.8(4) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C5 C8 C9 C10 -172.2(6) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C14 C14 -78.6(7) . . . 16_556 ?
C12 C11 C14 C14 106.2(5) . . . 16_556 ?
C10 C11 C14 C11 115.2(12) . . . 20 ?
C12 C11 C14 C11 -60.0(17) . . . 20 ?
