#------------------------------------------------------------------------------
#$Date: 2019-10-28 10:12:07 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/47/4514733.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_4514733
loop_
_publ_author_name
'Liu, Jian'
'Li, Zhanyong'
'Zhang, Xuan'
'Otake, Ken-ichi'
'Zhang, Lin'
'Peters, Aaron W.'
'Young, Matthias J.'
'Bedford, Nicholas M.'
'Letourneau, Steven P.'
'Mandia, David J.'
'Elam, Jeffrey W.'
'Farha, Omar K.'
'Hupp, Joseph T.'
_publ_section_title
;
 Introducing Nonstructural Ligands to Zirconia-like Metal--Organic
 Framework Nodes To Tune the Activity of Node-Supported Nickel Catalysts
 for Ethylene Hydrogenation
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              3198
_journal_paper_doi               10.1021/acscatal.8b04828
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C88 O32 Zr6 H44 (C7H4OF)2 (C)0.56'
_chemical_formula_sum            'C102.56 H52 F2 O34 Zr6'
_chemical_formula_weight         2413.48
_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'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.446(2)
_cell_length_b                   39.446(2)
_cell_length_c                   16.4166(10)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.93
_cell_measurement_theta_min      2.38
_cell_volume                     22122(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2489
_diffrn_reflns_av_unetI/netI     0.1276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        20.743
_diffrn_reflns_theta_max         20.743
_diffrn_reflns_theta_min         0.596
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.543
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1530P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2490
_reflns_number_total             4364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b04828_si_002.cif
_cod_data_source_block           NU-1000-FBa
_cod_original_cell_volume        22122(3)
_cod_database_code               4514733
_shelx_shelxl_version_number     2017/1
_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'
'-x, -y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z'
'-x, -x+y, z'
'x-y, -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
C1 C 0.9066(3) 0.5087(3) 0.3651(6) 0.039(3) Uani 1 1 d . U . . .
C2 C 0.8752(3) 0.5085(3) 0.3156(6) 0.047(3) Uani 1 1 d . U . . .
C3 C 0.8850(3) 0.5380(3) 0.2593(6) 0.056(3) Uani 1 1 d . U . . .
H1 H 0.911537 0.558181 0.253607 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8562(3) 0.5382(4) 0.2107(7) 0.068(4) Uani 1 1 d . U . . .
H2 H 0.862951 0.558005 0.170646 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8170(3) 0.5089(4) 0.2216(7) 0.063(3) Uani 1 1 d . U . . .
C6 C 0.8079(3) 0.4810(4) 0.2788(7) 0.068(4) Uani 1 1 d . U . . .
H3 H 0.781367 0.461118 0.286023 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8366(3) 0.4810(3) 0.3270(6) 0.053(3) Uani 1 1 d . U . . .
H4 H 0.829590 0.461721 0.368288 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7541(3) 0.5081(5) 0.2103(9) 0.067(5) Uani 1 2 d S TU P . .
H5 H 0.753649 0.507298 0.268187 0.081 Uiso 1 2 calc R U P . .
C9 C 0.7853(3) 0.5087(4) 0.1722(6) 0.063(3) Uani 1 1 d . U . . .
C10 C 0.7852(3) 0.5091(4) 0.0874(6) 0.063(3) Uani 1 1 d . U . . .
C11 C 0.8152(3) 0.5062(4) 0.0416(6) 0.077(4) Uani 1 1 d . U . . .
H6 H 0.835140 0.504362 0.070018 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7545(2) 0.5090(5) 0.0443(8) 0.056(4) Uani 1 2 d S TU P . .
C13 C 0.9732(13) 0.5164(15) 0.800(3) 0.15(2) Uani 0.25 1 d D U P A -1
C14 C 0.9619(9) 0.5430(13) 0.859(2) 0.145(16) Uani 0.25 1 d DG U P A -1
C15 C 0.9380(10) 0.5243(9) 0.926(3) 0.142(16) Uani 0.25 1 d G U P A -1
H7 H 0.929066 0.497416 0.935594 0.171 Uiso 0.25 1 calc R U P A -1
C16 C 0.9273(9) 0.5450(9) 0.978(2) 0.143(16) Uani 0.25 1 d DG U P A -1
H8 H 0.910960 0.532263 1.023744 0.171 Uiso 0.25 1 calc R U P A -1
C17 C 0.9403(7) 0.5844(9) 0.964(2) 0.140(17) Uani 0.25 1 d DG U P A -1
C18 C 0.9642(9) 0.6031(9) 0.897(2) 0.141(17) Uani 0.25 1 d DG U P A -1
H9 H 0.973132 0.629984 0.887445 0.169 Uiso 0.25 1 calc R U P A -1
C19 C 0.9749(9) 0.5824(13) 0.845(2) 0.149(17) Uani 0.25 1 d G U P A -1
H10 H 0.991239 0.595138 0.799295 0.179 Uiso 0.25 1 calc R U P A -1
F1 F 0.9300(10) 0.6042(12) 1.014(3) 0.30(3) Uiso 0.25 1 d D . P A -1
O1 O 0.89599(16) 0.48221(19) 0.4164(4) 0.0357(18) Uani 1 1 d . . . . .
O2 O 0.94183(19) 0.5341(2) 0.3495(4) 0.047(2) Uani 1 1 d . . . . .
O3 O 0.9647(2) 0.5289(2) 0.500000 0.036(2) Uiso 1 2 d S . P A .
O4 O 1.0365(3) 0.51824(15) 0.6097(6) 0.063(3) Uiso 1 2 d S . P . .
O5 O 1.000000 0.5394(3) 0.7402(6) 0.059(3) Uani 1 2 d DS T P . .
O6 O 1.000000 0.6003(2) 0.5850(6) 0.057(3) Uani 1 2 d S T P . .
O8 O 0.9491(11) 0.4804(17) 0.797(2) 0.163(19) Uiso 0.25 1 d D . P A -1
Zr1 Zr 0.92819(5) 0.46409(2) 0.500000 0.0263(6) Uani 1 4 d S T P . .
Zr2 Zr 1.000000 0.54491(4) 0.60755(8) 0.0307(5) Uani 1 2 d S T P A .
C20 C 1.000000 0.607(2) 0.500000 0.06(2) Uiso 0.28 4 d S . P A .
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'
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'
F F 0.0171 0.0103 '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'
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
O1 C1 O2 125.3(9) . .
O1 C1 C2 116.2(10) . .
O2 C1 C2 118.4(10) . .
C7 C2 C3 119.4(10) . .
C7 C2 C1 121.6(10) . .
C3 C2 C1 118.9(10) . .
C2 C3 C4 120.2(11) . .
C3 C4 C5 119.1(11) . .
C6 C5 C4 119.7(11) . .
C6 C5 C9 119.5(11) . .
C4 C5 C9 120.7(11) . .
C5 C6 C7 120.9(11) . .
C2 C7 C6 120.5(10) . .
C9 C8 C9 125.6(14) 19_655 .
C8 C9 C10 116.7(11) . .
C8 C9 C5 119.8(10) . .
C10 C9 C5 123.4(10) . .
C9 C10 C12 120.9(10) . .
C9 C10 C11 120.7(9) . .
C12 C10 C11 118.3(10) . .
C11 C11 C10 121.2(6) 14 .
C10 C12 C10 119.2(13) . 19_655
C10 C12 C12 120.4(7) . 14
C10 C12 C12 120.4(7) 19_655 14
O8 C13 O5 127(4) . .
O8 C13 C14 117(5) . .
O5 C13 C14 111(4) . .
C15 C14 C19 120.0 . .
C15 C14 C13 117(3) . .
C19 C14 C13 123(3) . .
C14 C15 C16 120.0 . .
C15 C16 C17 120.0 . .
F1 C17 C18 119.9(7) . .
F1 C17 C16 120.1(7) . .
C18 C17 C16 120.0 . .
C17 C18 C19 120.0 . .
C18 C19 C14 120.0 . .
C1 O1 Zr1 133.3(6) . .
C1 O2 Zr2 134.8(6) . 14_556
Zr2 O3 Zr2 111.3(4) 14_556 .
Zr2 O3 Zr1 107.0(3) 14_556 .
Zr2 O3 Zr1 107.0(3) . .
Zr2 O4 Zr2 109.7(4) . 2_765
Zr2 O4 Zr1 107.9(3) . 13_766
Zr2 O4 Zr1 107.9(3) 2_765 13_766
C13 O5 Zr2 136.8(18) . .
C20 O6 Zr2 110(3) . .
O4 Zr1 O4 112.3(5) 2_765 13_766
O4 Zr1 O1 76.2(3) 2_765 14_556
O4 Zr1 O1 142.23(16) 13_766 14_556
O4 Zr1 O1 142.23(16) 2_765 .
O4 Zr1 O1 76.2(3) 13_766 .
O1 Zr1 O1 76.5(3) 14_556 .
O4 Zr1 O1 142.23(16) 2_765 20
O4 Zr1 O1 76.2(3) 13_766 20
O1 Zr1 O1 120.5(3) 14_556 20
O1 Zr1 O1 75.0(3) . 20
O4 Zr1 O1 76.2(3) 2_765 11_556
O4 Zr1 O1 142.23(16) 13_766 11_556
O1 Zr1 O1 75.0(3) 14_556 11_556
O1 Zr1 O1 120.5(3) . 11_556
O1 Zr1 O1 76.5(3) 20 11_556
O4 Zr1 O3 71.75(17) 2_765 .
O4 Zr1 O3 71.75(17) 13_766 .
O1 Zr1 O3 77.0(2) 14_556 .
O1 Zr1 O3 77.0(2) . .
O1 Zr1 O3 141.48(16) 20 .
O1 Zr1 O3 141.48(16) 11_556 .
O4 Zr1 O3 71.75(17) 2_765 20
O4 Zr1 O3 71.75(17) 13_766 20
O1 Zr1 O3 141.48(16) 14_556 20
O1 Zr1 O3 141.48(16) . 20
O1 Zr1 O3 77.0(2) 20 20
O1 Zr1 O3 77.0(2) 11_556 20
O3 Zr1 O3 111.5(4) . 20
O4 Zr1 Zr2 36.05(14) 2_765 .
O4 Zr1 Zr2 91.6(2) 13_766 .
O1 Zr1 Zr2 74.19(16) 14_556 .
O1 Zr1 Zr2 110.58(17) . .
O1 Zr1 Zr2 165.29(17) 20 .
O1 Zr1 Zr2 110.08(16) 11_556 .
O3 Zr1 Zr2 35.71(11) . .
O3 Zr1 Zr2 91.39(19) 20 .
O4 Zr1 Zr2 91.6(2) 2_765 14_556
O4 Zr1 Zr2 36.05(14) 13_766 14_556
O1 Zr1 Zr2 110.58(17) 14_556 14_556
O1 Zr1 Zr2 74.19(16) . 14_556
O1 Zr1 Zr2 110.08(16) 20 14_556
O1 Zr1 Zr2 165.29(17) 11_556 14_556
O3 Zr1 Zr2 35.71(11) . 14_556
O3 Zr1 Zr2 91.39(19) 20 14_556
Zr2 Zr1 Zr2 60.53(4) . 14_556
O4 Zr1 Zr2 36.05(14) 2_765 2_765
O4 Zr1 Zr2 91.6(2) 13_766 2_765
O1 Zr1 Zr2 110.07(16) 14_556 2_765
O1 Zr1 Zr2 165.29(17) . 2_765
O1 Zr1 Zr2 110.58(17) 20 2_765
O1 Zr1 Zr2 74.19(16) 11_556 2_765
O3 Zr1 Zr2 91.39(19) . 2_765
O3 Zr1 Zr2 35.71(11) 20 2_765
Zr2 Zr1 Zr2 60.75(5) . 2_765
Zr2 Zr1 Zr2 91.11(5) 14_556 2_765
O4 Zr1 Zr2 91.6(2) 2_765 13_766
O4 Zr1 Zr2 36.05(14) 13_766 13_766
O1 Zr1 Zr2 165.29(17) 14_556 13_766
O1 Zr1 Zr2 110.08(16) . 13_766
O1 Zr1 Zr2 74.19(16) 20 13_766
O1 Zr1 Zr2 110.58(17) 11_556 13_766
O3 Zr1 Zr2 91.39(19) . 13_766
O3 Zr1 Zr2 35.71(11) 20 13_766
Zr2 Zr1 Zr2 91.11(5) . 13_766
Zr2 Zr1 Zr2 60.75(5) 14_556 13_766
Zr2 Zr1 Zr2 60.52(4) 2_765 13_766
O3 Zr2 O3 68.6(4) 8_766 .
O3 Zr2 O4 111.2(3) 8_766 2_765
O3 Zr2 O4 73.3(3) . 2_765
O3 Zr2 O4 73.3(3) 8_766 .
O3 Zr2 O4 111.2(3) . .
O4 Zr2 O4 70.2(4) 2_765 .
O3 Zr2 O5 145.53(19) 8_766 .
O3 Zr2 O5 145.53(19) . .
O4 Zr2 O5 84.5(4) 2_765 .
O4 Zr2 O5 84.5(4) . .
O3 Zr2 O6 80.4(3) 8_766 .
O3 Zr2 O6 80.4(3) . .
O4 Zr2 O6 144.0(2) 2_765 .
O4 Zr2 O6 144.0(2) . .
O5 Zr2 O6 105.3(4) . .
O3 Zr2 O2 139.0(3) 8_766 14_556
O3 Zr2 O2 75.5(2) . 14_556
O4 Zr2 O2 75.3(3) 2_765 14_556
O4 Zr2 O2 140.6(3) . 14_556
O5 Zr2 O2 73.6(2) . 14_556
O6 Zr2 O2 74.6(2) . 14_556
O3 Zr2 O2 75.5(2) 8_766 8_766
O3 Zr2 O2 139.0(3) . 8_766
O4 Zr2 O2 140.6(3) 2_765 8_766
O4 Zr2 O2 75.3(3) . 8_766
O5 Zr2 O2 73.6(2) . 8_766
O6 Zr2 O2 74.6(2) . 8_766
O2 Zr2 O2 126.2(3) 14_556 8_766
O3 Zr2 Zr1 89.6(2) 8_766 .
O3 Zr2 Zr1 37.3(2) . .
O4 Zr2 Zr1 36.1(3) 2_765 .
O4 Zr2 Zr1 89.8(2) . .
O5 Zr2 Zr1 116.84(19) . .
O6 Zr2 Zr1 114.49(17) . .
O2 Zr2 Zr1 72.43(17) 14_556 .
O2 Zr2 Zr1 161.32(17) 8_766 .
O3 Zr2 Zr1 37.3(2) 8_766 13_766
O3 Zr2 Zr1 89.6(2) . 13_766
O4 Zr2 Zr1 89.8(2) 2_765 13_766
O4 Zr2 Zr1 36.1(3) . 13_766
O5 Zr2 Zr1 116.84(19) . 13_766
O6 Zr2 Zr1 114.49(17) . 13_766
O2 Zr2 Zr1 161.32(17) 14_556 13_766
O2 Zr2 Zr1 72.44(17) 8_766 13_766
Zr1 Zr2 Zr1 88.89(5) . 13_766
O3 Zr2 Zr2 34.35(18) 8_766 14_556
O3 Zr2 Zr2 34.35(18) . 14_556
O4 Zr2 Zr2 90.9(3) 2_765 14_556
O4 Zr2 Zr2 90.9(3) . 14_556
O5 Zr2 Zr2 174.3(3) . 14_556
O6 Zr2 Zr2 80.4(3) . 14_556
O2 Zr2 Zr2 108.44(17) 14_556 14_556
O2 Zr2 Zr2 108.44(17) 8_766 14_556
Zr1 Zr2 Zr2 59.74(2) . 14_556
Zr1 Zr2 Zr2 59.74(2) 13_766 14_556
O3 Zr2 Zr2 91.7(2) 8_766 2_765
O3 Zr2 Zr2 91.7(2) . 2_765
O4 Zr2 Zr2 35.1(2) 2_765 2_765
O4 Zr2 Zr2 35.1(2) . 2_765
O5 Zr2 Zr2 84.3(3) . 2_765
O6 Zr2 Zr2 170.4(3) . 2_765
O2 Zr2 Zr2 108.85(18) 14_556 2_765
O2 Zr2 Zr2 108.85(18) 8_766 2_765
Zr1 Zr2 Zr2 59.62(2) . 2_765
Zr1 Zr2 Zr2 59.62(2) 13_766 2_765
Zr2 Zr2 Zr2 90.0 14_556 2_765
O6 C20 O6 160(7) 14_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.240(11) .
C1 O2 1.268(11) .
C1 C2 1.478(13) .
C2 C7 1.371(13) .
C2 C3 1.381(13) .
C3 C4 1.394(13) .
C4 C5 1.404(14) .
C5 C6 1.352(15) .
C5 C9 1.489(14) .
C6 C7 1.383(13) .
C8 C9 1.371(12) 19_655
C8 C9 1.371(12) .
C9 C10 1.392(13) .
C10 C12 1.401(12) .
C10 C11 1.453(13) .
C11 C11 1.37(2) 14
C12 C12 1.45(3) 14
C13 O8 1.25(2) .
C13 O5 1.40(5) .
C13 C14 1.65(4) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 F1 1.328(13) .
C17 C18 1.3900 .
C18 C19 1.3900 .
O1 Zr1 2.217(6) .
O2 Zr2 2.228(6) 14_556
O3 Zr2 2.139(5) 14_556
O3 Zr2 2.139(5) .
O3 Zr1 2.219(8) .
O4 Zr2 2.166(6) .
O4 Zr2 2.166(6) 2_765
O4 Zr1 2.167(10) 13_766
O5 Zr2 2.189(10) .
O6 C20 1.418(17) .
O6 Zr2 2.216(10) .
Zr1 Zr2 3.5035(15) .
Zr1 Zr2 3.5035(15) 14_556
Zr1 Zr2 3.5035(15) 2_765
Zr1 Zr2 3.5035(15) 13_766
Zr2 Zr2 3.531(3) 14_556
Zr2 Zr2 3.543(3) 2_765
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_4
O1 C1 C2 C7 0.9(15) . .
O2 C1 C2 C7 177.4(10) . .
O1 C1 C2 C3 177.9(9) . .
O2 C1 C2 C3 -5.6(15) . .
C7 C2 C3 C4 -4.2(17) . .
C1 C2 C3 C4 178.8(10) . .
C2 C3 C4 C5 2.0(17) . .
C3 C4 C5 C6 0.1(18) . .
C3 C4 C5 C9 178.5(10) . .
C4 C5 C6 C7 0.1(19) . .
C9 C5 C6 C7 -178.4(10) . .
C3 C2 C7 C6 4.3(17) . .
C1 C2 C7 C6 -178.7(10) . .
C5 C6 C7 C2 -2.3(18) . .
C9 C8 C9 C10 -1(3) 19_655 .
C9 C8 C9 C5 178.6(12) 19_655 .
C6 C5 C9 C8 53.7(19) . .
C4 C5 C9 C8 -124.8(15) . .
C6 C5 C9 C10 -126.5(14) . .
C4 C5 C9 C10 55.0(19) . .
C8 C9 C10 C12 0(2) . .
C5 C9 C10 C12 -179.7(13) . .
C8 C9 C10 C11 -174.6(13) . .
C5 C9 C10 C11 6(2) . .
C9 C10 C11 C11 179.4(9) . 14
C12 C10 C11 C11 4.4(16) . 14
C9 C10 C12 C10 1(3) . 19_655
C11 C10 C12 C10 175.7(9) . 19_655
C9 C10 C12 C12 -179.3(9) . 14
C11 C10 C12 C12 -4.4(16) . 14
O8 C13 C14 C15 28(4) . .
O5 C13 C14 C15 -175(3) . .
O8 C13 C14 C19 -152(4) . .
O5 C13 C14 C19 5(3) . .
C19 C14 C15 C16 0.0 . .
C13 C14 C15 C16 179.98(15) . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 F1 179.8(7) . .
C15 C16 C17 C18 0.0 . .
F1 C17 C18 C19 -179.8(7) . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C14 0.0 . .
C15 C14 C19 C18 0.0 . .
C13 C14 C19 C18 -179.98(16) . .
O2 C1 O1 Zr1 -1.8(16) . .
C2 C1 O1 Zr1 174.4(6) . .
O1 C1 O2 Zr2 3.5(16) . 14_556
C2 C1 O2 Zr2 -172.7(7) . 14_556
O8 C13 O5 Zr2 41(7) . .
C14 C13 O5 Zr2 -113(2) . .
Zr2 O6 C20 O6 0.00(4) . 14_556
