#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:47:13 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128175.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_4128175
loop_
_publ_author_name
'Kato, Satoshi'
'Otake, Ken-Ichi'
'Chen, Haoyuan'
'Akpinar, Isil'
'Buru, Cassandra T.'
'Islamoglu, Timur'
'Snurr, Randall Q.'
'Farha, Omar K.'
_publ_section_title
;
 Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound
 Uremic Toxin from Human Serum Albumin.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2568
_journal_page_last               2576
_journal_paper_doi               10.1021/jacs.8b12525
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C88 H44 O36 S2 Zr6'
_chemical_formula_sum            'C88 H44 O36 S2 Zr6'
_chemical_formula_weight         2288.67
_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
;
2018-09-16 deposited with the CCDC.
2018-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.403(6)
_cell_length_b                   39.403(6)
_cell_length_c                   16.379(3)
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      2.39
_cell_volume                     22023(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2261
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.497
_diffrn_reflns_theta_max         21.497
_diffrn_reflns_theta_min         1.379
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7832
_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    0.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.207
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1760P)²+169.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3200
_refine_ls_wR_factor_ref         0.3451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3164
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b12525_si_003.cif
_cod_data_source_block           NU-1000-p-cresolsulfate
_cod_original_cell_volume        22023(8)
_cod_database_code               4128175
_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 0.5073(4) 0.6009(3) 0.3668(8) 0.045(3) Uani 1 1 d . U . . .
C2 C 0.5086(4) 0.6332(4) 0.3159(8) 0.056(4) Uani 1 1 d . U . . .
C3 C 0.4794(4) 0.6423(4) 0.3256(8) 0.066(4) Uani 1 1 d . . . . .
H1 H 0.459080 0.628703 0.364303 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4803(5) 0.6722(4) 0.2766(9) 0.075(5) Uani 1 1 d . . . . .
H2 H 0.459557 0.677810 0.281287 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5102(5) 0.6937(4) 0.2222(8) 0.066(5) Uani 1 1 d . . . . .
C6 C 0.5377(6) 0.6837(4) 0.2128(9) 0.089(6) Uani 1 1 d . . . . .
H3 H 0.557985 0.697614 0.173983 0.106 Uiso 1 1 calc R U . . .
C7 C 0.5380(4) 0.6529(4) 0.2589(9) 0.067(4) Uani 1 1 d . . . . .
H4 H 0.557789 0.646198 0.250550 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5100(7) 0.7550(3) 0.2100(12) 0.077(7) Uani 1 2 d S T P . .
H5 H 0.508954 0.754477 0.267991 0.093 Uiso 1 2 calc R U P . .
C9 C 0.5106(5) 0.7249(4) 0.1728(8) 0.073(5) Uani 1 1 d . . . . .
C10 C 0.5107(5) 0.6933(4) 0.0399(8) 0.088(6) Uani 1 1 d . . . . .
H6 H 0.509581 0.671553 0.067350 0.106 Uiso 1 1 calc R U . . .
C11 C 0.5124(5) 0.7252(4) 0.0894(8) 0.066(4) Uani 1 1 d . . . . .
C12 C 0.5120(7) 0.7560(3) 0.0459(11) 0.074(7) Uani 1 2 d S T P . .
O1 O 0.5332(3) 0.5915(2) 0.3492(6) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.4811(2) 0.5856(2) 0.4174(5) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.48275(17) 0.51725(17) 0.3913(8) 0.064(4) Uani 1 2 d S T P . .
O4 O 0.5278(3) 0.5635(4) 0.500000 0.049(3) Uani 1 2 d S T P . .
O5 O 0.5427(3) 0.5427(3) 0.2585(7) 0.062(4) Uani 1 2 d S T P . .
O6 O 0.6004(3) 0.6004(3) 0.4009(8) 0.065(4) Uani 1 2 d S T P . .
Zr1 Zr 0.46430(3) 0.53570(3) 0.500000 0.0265(6) Uani 1 4 d S T P . .
Zr2 Zr 0.54476(4) 0.54476(4) 0.39217(10) 0.0349(6) Uani 1 2 d S T P . .
S1 S 0.5852(15) 0.6620(14) 0.500000 0.20(3) Uani 0.2 2 d DS T P A 1
O7 O 0.5475(15) 0.6270(16) 0.500000 0.068(19) Uiso 0.2 2 d DS . P A 1
O8 O 0.6077(19) 0.663(3) 0.572(2) 0.12(4) Uiso 0.1 1 d D . P A 1
S2 S 0.4665(7) 0.5335(7) 0.206(2) 0.197(18) Uani 0.3 2 d DS T P B 1
O9 O 0.468(2) 0.532(2) 0.294(2) 0.30(6) Uiso 0.3 2 d DS . P B 1
O10 O 0.5055(18) 0.554(2) 0.172(6) 0.27(8) Uiso 0.15 1 d D . P B 1
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'
S S 0.1246 0.1234 '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'
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
O2 C1 O1 127.5(10) . .
O2 C1 C2 117.1(11) . .
O1 C1 C2 115.3(11) . .
C3 C2 C7 120.5(13) . .
C3 C2 C1 118.7(12) . .
C7 C2 C1 120.8(12) . .
C2 C3 C4 118.5(14) . .
C2 C3 H1 120.7 . .
C4 C3 H1 120.7 . .
C5 C4 C3 122.4(14) . .
C5 C4 H2 118.8 . .
C3 C4 H2 118.8 . .
C6 C5 C4 117.8(13) . .
C6 C5 C9 120.8(15) . .
C4 C5 C9 121.2(13) . .
C5 C6 C7 122.6(15) . .
C5 C6 H3 118.7 . .
C7 C6 H3 118.7 . .
C2 C7 C6 118.1(14) . .
C2 C7 H4 121.0 . .
C6 C7 H4 121.0 . .
C9 C8 C9 126(2) . 20_565
C9 C8 H5 117.0 . .
C9 C8 H5 117.0 20_565 .
C8 C9 C11 118.0(14) . .
C8 C9 C5 119.5(13) . .
C11 C9 C5 122.5(12) . .
C10 C10 C11 123.5(7) 14 .
C10 C10 H6 118.3 14 .
C11 C10 H6 118.3 . .
C9 C11 C12 119.2(13) . .
C9 C11 C10 124.3(12) . .
C12 C11 C10 116.2(12) . .
C11 C12 C11 119.4(17) 20_565 .
C11 C12 C12 120.3(9) 20_565 14
C11 C12 C12 120.3(9) . 14
C1 O1 Zr2 133.8(8) . .
C1 O2 Zr1 131.3(7) . .
Zr2 O3 Zr2 112.5(5) 2_665 .
Zr2 O3 Zr1 108.4(4) 2_665 .
Zr2 O3 Zr1 108.4(4) . .
Zr2 O4 Zr2 110.7(4) . 14_556
Zr2 O4 Zr1 107.8(4) . .
Zr2 O4 Zr1 107.8(4) 14_556 .
O4 Zr1 O4 111.9(6) . 21_665
O4 Zr1 O3 71.1(2) . .
O4 Zr1 O3 71.1(2) 21_665 .
O4 Zr1 O3 71.1(2) . 14_556
O4 Zr1 O3 71.1(2) 21_665 14_556
O3 Zr1 O3 109.5(7) . 14_556
O4 Zr1 O2 141.5(2) . 21_665
O4 Zr1 O2 78.0(3) 21_665 21_665
O3 Zr1 O2 78.1(3) . 21_665
O3 Zr1 O2 143.1(2) 14_556 21_665
O4 Zr1 O2 78.0(3) . 14_556
O4 Zr1 O2 141.5(2) 21_665 14_556
O3 Zr1 O2 143.1(2) . 14_556
O3 Zr1 O2 78.1(3) 14_556 14_556
O2 Zr1 O2 118.1(4) 21_665 14_556
O4 Zr1 O2 141.5(2) . 10_666
O4 Zr1 O2 78.0(3) 21_665 10_666
O3 Zr1 O2 143.1(2) . 10_666
O3 Zr1 O2 78.1(3) 14_556 10_666
O2 Zr1 O2 76.0(4) 21_665 10_666
O2 Zr1 O2 73.4(4) 14_556 10_666
O4 Zr1 O2 78.0(3) . .
O4 Zr1 O2 141.5(2) 21_665 .
O3 Zr1 O2 78.1(3) . .
O3 Zr1 O2 143.1(2) 14_556 .
O2 Zr1 O2 73.4(4) 21_665 .
O2 Zr1 O2 76.0(4) 14_556 .
O2 Zr1 O2 118.1(4) 10_666 .
O4 Zr1 Zr2 35.90(15) . 14_556
O4 Zr1 Zr2 91.6(3) 21_665 14_556
O3 Zr1 Zr2 90.6(3) . 14_556
O3 Zr1 Zr2 35.24(18) 14_556 14_556
O2 Zr1 Zr2 166.6(2) 21_665 14_556
O2 Zr1 Zr2 75.24(19) 14_556 14_556
O2 Zr1 Zr2 110.46(19) 10_666 14_556
O2 Zr1 Zr2 111.6(2) . 14_556
O4 Zr1 Zr2 91.6(3) . 2_665
O4 Zr1 Zr2 35.90(15) 21_665 2_665
O3 Zr1 Zr2 35.24(18) . 2_665
O3 Zr1 Zr2 90.6(3) 14_556 2_665
O2 Zr1 Zr2 75.24(19) 21_665 2_665
O2 Zr1 Zr2 166.6(2) 14_556 2_665
O2 Zr1 Zr2 111.6(2) 10_666 2_665
O2 Zr1 Zr2 110.46(19) . 2_665
Zr2 Zr1 Zr2 91.38(6) 14_556 2_665
O4 Zr1 Zr2 91.6(3) . 13_666
O4 Zr1 Zr2 35.90(15) 21_665 13_666
O3 Zr1 Zr2 90.6(3) . 13_666
O3 Zr1 Zr2 35.24(18) 14_556 13_666
O2 Zr1 Zr2 111.6(2) 21_665 13_666
O2 Zr1 Zr2 110.46(19) 14_556 13_666
O2 Zr1 Zr2 75.24(19) 10_666 13_666
O2 Zr1 Zr2 166.6(2) . 13_666
Zr2 Zr1 Zr2 60.74(6) 14_556 13_666
Zr2 Zr1 Zr2 60.84(6) 2_665 13_666
O4 Zr1 Zr2 35.89(15) . .
O4 Zr1 Zr2 91.6(3) 21_665 .
O3 Zr1 Zr2 35.24(18) . .
O3 Zr1 Zr2 90.6(3) 14_556 .
O2 Zr1 Zr2 110.46(19) 21_665 .
O2 Zr1 Zr2 111.6(2) 14_556 .
O2 Zr1 Zr2 166.6(2) 10_666 .
O2 Zr1 Zr2 75.24(19) . .
Zr2 Zr1 Zr2 60.84(6) 14_556 .
Zr2 Zr1 Zr2 60.75(6) 2_665 .
Zr2 Zr1 Zr2 91.38(6) 13_666 .
O3 Zr2 O3 67.4(5) 2_665 .
O3 Zr2 O4 72.8(4) 2_665 9_556
O3 Zr2 O4 109.6(5) . 9_556
O3 Zr2 O4 109.6(5) 2_665 .
O3 Zr2 O4 72.8(4) . .
O4 Zr2 O4 69.3(4) 9_556 .
O3 Zr2 O5 87.8(5) 2_665 .
O3 Zr2 O5 87.8(5) . .
O4 Zr2 O5 145.3(2) 9_556 .
O4 Zr2 O5 145.3(2) . .
O3 Zr2 O6 146.1(3) 2_665 .
O3 Zr2 O6 146.1(3) . .
O4 Zr2 O6 86.0(5) 9_556 .
O4 Zr2 O6 86.0(5) . .
O5 Zr2 O6 95.9(5) . .
O3 Zr2 O1 139.0(4) 2_665 .
O3 Zr2 O1 76.2(4) . .
O4 Zr2 O1 139.9(4) 9_556 .
O4 Zr2 O1 75.3(3) . .
O5 Zr2 O1 72.2(3) . .
O6 Zr2 O1 73.1(3) . .
O3 Zr2 O1 76.2(4) 2_665 22
O3 Zr2 O1 139.0(4) . 22
O4 Zr2 O1 75.3(3) 9_556 22
O4 Zr2 O1 139.9(4) . 22
O5 Zr2 O1 72.2(3) . 22
O6 Zr2 O1 73.1(3) . 22
O1 Zr2 O1 127.1(4) . 22
O3 Zr2 Zr1 36.4(3) 2_665 13_666
O3 Zr2 Zr1 88.3(3) . 13_666
O4 Zr2 Zr1 36.4(3) 9_556 13_666
O4 Zr2 Zr1 89.4(3) . 13_666
O5 Zr2 Zr1 119.1(2) . 13_666
O6 Zr2 Zr1 118.1(2) . 13_666
O1 Zr2 Zr1 160.8(2) . 13_666
O1 Zr2 Zr1 72.1(2) 22 13_666
O3 Zr2 Zr1 88.3(3) 2_665 .
O3 Zr2 Zr1 36.4(3) . .
O4 Zr2 Zr1 89.4(3) 9_556 .
O4 Zr2 Zr1 36.3(3) . .
O5 Zr2 Zr1 119.1(2) . .
O6 Zr2 Zr1 118.1(2) . .
O1 Zr2 Zr1 72.1(2) . .
O1 Zr2 Zr1 160.7(2) 22 .
Zr1 Zr2 Zr1 88.62(6) 13_666 .
O3 Zr2 Zr2 33.7(3) 2_665 2_665
O3 Zr2 Zr2 33.7(3) . 2_665
O4 Zr2 Zr2 90.9(3) 9_556 2_665
O4 Zr2 Zr2 90.9(3) . 2_665
O5 Zr2 Zr2 87.8(4) . 2_665
O6 Zr2 Zr2 176.3(4) . 2_665
O1 Zr2 Zr2 108.2(3) . 2_665
O1 Zr2 Zr2 108.2(3) 22 2_665
Zr1 Zr2 Zr2 59.63(3) 13_666 2_665
Zr1 Zr2 Zr2 59.63(3) . 2_665
O3 Zr2 Zr2 90.4(3) 2_665 14_556
O3 Zr2 Zr2 90.4(3) . 14_556
O4 Zr2 Zr2 34.7(2) 9_556 14_556
O4 Zr2 Zr2 34.7(2) . 14_556
O5 Zr2 Zr2 177.8(4) . 14_556
O6 Zr2 Zr2 86.3(4) . 14_556
O1 Zr2 Zr2 108.5(2) . 14_556
O1 Zr2 Zr2 108.5(2) 22 14_556
Zr1 Zr2 Zr2 59.58(3) 13_666 14_556
Zr1 Zr2 Zr2 59.58(3) . 14_556
Zr2 Zr2 Zr2 90.0 2_665 14_556
O7 S1 O8 111(4) . .
O7 S1 O8 111(4) . 14_556
O8 S1 O8 108(5) . 14_556
O9 S2 O10 111(4) . 21_665
O9 S2 O10 111(4) . .
O10 S2 O10 109(5) 21_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.223(13) .
C1 O1 1.281(13) .
C1 C2 1.501(16) .
C2 C3 1.371(17) .
C2 C7 1.386(18) .
C3 C4 1.414(17) .
C3 H1 0.9500 .
C4 C5 1.38(2) .
C4 H2 0.9500 .
C5 C6 1.33(2) .
C5 C9 1.468(18) .
C6 C7 1.434(18) .
C6 H3 0.9500 .
C7 H4 0.9500 .
C8 C9 1.343(15) .
C8 C9 1.343(15) 20_565
C8 H5 0.9500 .
C9 C11 1.368(18) .
C10 C10 1.31(3) 14
C10 C11 1.469(17) .
C10 H6 0.9500 .
C11 C12 1.413(15) .
C12 C12 1.50(4) 14
O1 Zr2 2.221(8) .
O2 Zr1 2.199(8) .
O3 Zr2 2.120(7) 2_665
O3 Zr2 2.120(7) .
O3 Zr1 2.181(11) .
O4 Zr2 2.147(6) .
O4 Zr2 2.147(6) 14_556
O4 Zr1 2.171(12) .
O5 Zr2 2.191(12) .
O6 Zr2 2.197(12) .
Zr1 Zr2 3.4878(18) 14_556
Zr1 Zr2 3.4878(18) 2_665
Zr1 Zr2 3.4878(18) 13_666
Zr1 Zr2 3.4878(18) .
Zr2 Zr2 3.527(3) 2_665
Zr2 Zr2 3.532(3) 14_556
S1 O7 1.436(19) .
S1 O8 1.46(4) .
S1 O8 1.46(4) 14_556
S2 O9 1.444(19) .
S2 O10 1.45(4) 21_665
S2 O10 1.45(4) .
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
O2 C1 C2 C3 -3.5(19) . .
O1 C1 C2 C3 173.6(13) . .
O2 C1 C2 C7 178.1(12) . .
O1 C1 C2 C7 -4.8(19) . .
C7 C2 C3 C4 0(2) . .
C1 C2 C3 C4 -178.9(13) . .
C2 C3 C4 C5 -3(2) . .
C3 C4 C5 C6 4(2) . .
C3 C4 C5 C9 -179.3(14) . .
C4 C5 C6 C7 -2(2) . .
C9 C5 C6 C7 -178.9(14) . .
C3 C2 C7 C6 2(2) . .
C1 C2 C7 C6 -179.4(13) . .
C5 C6 C7 C2 -1(2) . .
C9 C8 C9 C11 0(4) 20_565 .
C9 C8 C9 C5 179.3(16) 20_565 .
C6 C5 C9 C8 -126(2) . .
C4 C5 C9 C8 58(3) . .
C6 C5 C9 C11 53(3) . .
C4 C5 C9 C11 -123.3(18) . .
C8 C9 C11 C12 -2(3) . .
C5 C9 C11 C12 179.0(18) . .
C8 C9 C11 C10 -175.9(18) . .
C5 C9 C11 C10 5(3) . .
C10 C10 C11 C9 176.9(13) 14 .
C10 C10 C11 C12 3(2) 14 .
C9 C11 C12 C11 4(3) . 20_565
C10 C11 C12 C11 178.1(14) . 20_565
C9 C11 C12 C12 -177.1(12) . 14
C10 C11 C12 C12 -3(2) . 14
O2 C1 O1 Zr2 2(2) . .
C2 C1 O1 Zr2 -174.5(9) . .
O1 C1 O2 Zr1 -1(2) . .
C2 C1 O2 Zr1 175.6(8) . .
