#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:04:06 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/24/4132490.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_4132490
loop_
_publ_author_name
'Zhang, Xin'
'Frey, Brandon L.'
'Chen, Yu-Sheng'
'Zhang, Jian'
_publ_section_title
;
 Topology-Guided Stepwise Insertion of Three Secondary Linkers in
 Zirconium Metal-Organic Frameworks.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7710
_journal_page_last               7715
_journal_paper_doi               10.1021/jacs.8b04277
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C54 H26 O18 Zr3'
_chemical_formula_sum            'C54 H26 O18 Zr3'
_chemical_formula_weight         1236.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.361(3)
_cell_length_b                   33.409(4)
_cell_length_c                   20.691(2)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.91
_cell_measurement_theta_min      2.18
_cell_volume                     16149(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     0.41325
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31483
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        11.572
_diffrn_reflns_theta_max         11.572
_diffrn_reflns_theta_min         1.178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.509
_exptl_crystal_description       block
_exptl_crystal_F_000             13420
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0886
_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)+(0.1739P)²+109.5548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3408
_reflns_number_total             4011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04277_si_010.cif
_cod_data_source_block           NPF-300-6
_cod_database_code               4132490
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C15 = C16-C17 = C18-C17 = C19-C20
 1.38 with sigma of 0.02
 C14-C15 = C18-C19
 1.46 with sigma of 0.02
 O7-C20
 1.35 with sigma of 0.02
 C17-C15 = C16-C18
 2.42 with sigma of 0.04
 C18-C20
 2.48 with sigma of 0.04
3. Rigid bond restraints
 O6, C14, C15, C16, C17, C18, C19, C20, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O6 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
O7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: C20(0.5) O7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3), C4(H4), C9(H9), C10(H10), C16(H16), C17(H17)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Zr1 Zr 0.0000 0.07391(3) 0.5000 0.0407(7) Uani 1 4 d S T P
Zr2 Zr 0.07539(4) 0.0000 0.41466(4) 0.0464(7) Uani 1 2 d S T P
O5 O 0.1063(3) 0.06093(18) 0.3807(3) 0.079(2) Uani 1 1 d . . .
O1 O 0.0000 0.0362(2) 0.4150(5) 0.077(3) Uani 1 2 d S T P
C2 C 0.1287(4) 0.1282(2) 0.3609(4) 0.066(3) Uani 1 1 d . . .
O4 O 0.0578(3) 0.10806(15) 0.4359(3) 0.0569(15) Uani 1 1 d . . .
O2 O 0.0740(5) 0.0360(3) 0.5000 0.093(4) Uani 1 2 d S T P
C7 C 0.1277(5) 0.1674(3) 0.3815(5) 0.085(3) Uani 1 1 d . . .
H7 H 0.1068 0.1739 0.4182 0.102 Uiso 1 1 calc R . .
C6 C 0.1566(5) 0.1974(3) 0.3495(5) 0.086(3) Uani 1 1 d . . .
H6 H 0.1546 0.2236 0.3641 0.103 Uiso 1 1 calc R . .
C3 C 0.1599(5) 0.1196(3) 0.3076(5) 0.086(3) Uani 1 1 d . . .
H3 H 0.1603 0.0934 0.2926 0.104 Uiso 1 1 calc R . .
C5 C 0.1886(5) 0.1882(3) 0.2956(5) 0.082(3) Uani 1 1 d . . .
C1 C 0.0948(4) 0.0972(3) 0.3960(5) 0.061(2) Uani 1 1 d . . .
C4 C 0.1918(6) 0.1484(3) 0.2739(5) 0.100(4) Uani 1 1 d . . .
H4 H 0.2143 0.1415 0.2385 0.119 Uiso 1 1 calc R . .
O3 O 0.0682(5) 0.0000 0.3103(4) 0.085(3) Uani 1 2 d S T P
O6 O 0.1681(4) 0.0000 0.4259(7) 0.116(4) Uani 1 2 d S TU P
C9 C 0.2500 0.2500 0.2917(6) 0.081(4) Uani 1 2 d S T P
H9 H 0.2500 0.2500 0.3367 0.097 Uiso 1 2 calc RS T P
C8 C 0.2207(5) 0.2198(3) 0.2590(4) 0.084(3) Uani 1 1 d . . .
C10 C 0.2204(6) 0.2203(3) 0.1925(5) 0.106(4) Uani 1 1 d . . .
H10 H 0.2004 0.2008 0.1697 0.127 Uiso 1 1 calc R . .
C11 C 0.2500 0.2500 0.1595(6) 0.117(7) Uani 1 2 d S T P
C12 C 0.2500 0.2500 0.0879(11) 0.151(10) Uani 1 2 d S T P
C13 C 0.2500 0.2500 0.0324(9) 0.146(10) Uani 1 2 d S T P
C15 C 0.2549(12) 0.0000 0.5000 0.294(15) Uani 1 4 d DS TU P
C16 C 0.2856(12) 0.0000 0.4418(14) 0.387(17) Uani 1 2 d DS TU P
H16 H 0.2663 0.0000 0.4025 0.465 Uiso 1 2 calc RS T P
C14 C 0.1920(12) 0.0000 0.5000 0.222(12) Uani 1 4 d DS TU P
C17 C 0.3443(12) 0.0000 0.4434(16) 0.445(19) Uani 1 2 d DS TU P
H17 H 0.3639 0.0000 0.4043 0.534 Uiso 1 2 calc RS T P
C20 C 0.470(2) 0.024(3) 0.459(3) 0.54(3) Uani 0.5 1 d D U .
C19 C 0.439(2) 0.0000 0.5000 0.52(3) Uani 1 4 d DS TU P
C18 C 0.376(2) 0.0000 0.5000 0.50(2) Uani 1 4 d DS TU P
O7 O 0.461(3) 0.026(3) 0.394(3) 0.57(3) Uani 0.5 1 d 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
Zr2 Zr1 Zr2 60.42(3) . 10_556
Zr2 Zr1 Zr2 90.58(3) 2 10_556
Zr2 Zr1 Zr2 60.24(3) 9_556 10_556
Zr2 Zr1 Zr2 60.42(3) 2 9_556
Zr2 Zr1 Zr2 90.58(3) . 9_556
Zr2 Zr1 Zr2 60.24(3) . 2
O1 Zr1 Zr2 89.9(2) 10_556 2
O1 Zr1 Zr2 89.9(2) . 9_556
O1 Zr1 Zr2 35.03(13) 10_556 9_556
O1 Zr1 Zr2 35.02(13) . 2
O1 Zr1 Zr2 89.9(2) . 10_556
O1 Zr1 Zr2 35.02(13) . .
O1 Zr1 Zr2 35.03(13) 10_556 10_556
O1 Zr1 Zr2 89.9(2) 10_556 .
O1 Zr1 O1 108.7(5) 10_556 .
O1 Zr1 O4 142.06(16) . 10_556
O1 Zr1 O4 142.06(16) 10_556 11
O1 Zr1 O4 79.2(3) . 11
O1 Zr1 O4 142.06(16) 10_556 .
O1 Zr1 O4 79.2(3) . .
O1 Zr1 O4 79.2(3) 10_556 4_556
O1 Zr1 O4 79.2(3) 10_556 10_556
O1 Zr1 O4 142.06(16) . 4_556
O4 Zr1 Zr2 75.79(15) 11 2
O4 Zr1 Zr2 166.36(15) 11 10_556
O4 Zr1 Zr2 75.79(15) 4_556 9_556
O4 Zr1 Zr2 111.57(15) 11 .
O4 Zr1 Zr2 111.57(15) 10_556 9_556
O4 Zr1 Zr2 75.79(15) . .
O4 Zr1 Zr2 111.02(15) . 10_556
O4 Zr1 Zr2 75.79(15) 10_556 10_556
O4 Zr1 Zr2 166.36(15) . 9_556
O4 Zr1 Zr2 111.57(15) 4_556 10_556
O4 Zr1 Zr2 111.57(15) . 2
O4 Zr1 Zr2 111.02(15) 10_556 .
O4 Zr1 Zr2 166.36(15) 10_556 2
O4 Zr1 Zr2 111.02(15) 11 9_556
O4 Zr1 Zr2 111.02(15) 4_556 2
O4 Zr1 Zr2 166.36(15) 4_556 .
O4 Zr1 O4 75.3(3) . 11
O4 Zr1 O4 117.8(3) . 4_556
O4 Zr1 O4 117.8(3) 10_556 11
O4 Zr1 O4 73.8(3) . 10_556
O4 Zr1 O4 75.3(3) 10_556 4_556
O4 Zr1 O4 73.8(3) 11 4_556
O2 Zr1 Zr2 89.4(3) 11 .
O2 Zr1 Zr2 34.85(16) . 10_556
O2 Zr1 Zr2 89.4(3) . 2
O2 Zr1 Zr2 89.4(3) . 9_556
O2 Zr1 Zr2 89.4(3) 11 10_556
O2 Zr1 Zr2 34.85(16) . .
O2 Zr1 Zr2 34.85(16) 11 2
O2 Zr1 Zr2 34.85(16) 11 9_556
O2 Zr1 O1 69.8(2) 11 10_556
O2 Zr1 O1 69.8(2) . .
O2 Zr1 O1 69.8(2) 11 .
O2 Zr1 O1 69.8(2) . 10_556
O2 Zr1 O4 79.2(3) 11 11
O2 Zr1 O4 142.92(15) 11 .
O2 Zr1 O4 79.2(3) 11 4_556
O2 Zr1 O4 79.2(3) . .
O2 Zr1 O4 142.92(15) . 11
O2 Zr1 O4 142.92(15) . 4_556
O2 Zr1 O4 79.2(3) . 10_556
O2 Zr1 O4 142.92(15) 11 10_556
O2 Zr1 O2 107.5(7) . 11
Zr1 Zr2 Zr1 89.42(3) 9_556 .
Zr1 Zr2 Zr2 59.879(16) . 2
Zr1 Zr2 Zr2 59.791(16) 9_556 10_556
Zr1 Zr2 Zr2 59.791(16) . 10_556
Zr1 Zr2 Zr2 59.879(16) 9_556 2
Zr2 Zr2 Zr2 90.0 2 10_556
O5 Zr2 Zr1 71.62(16) . .
O5 Zr2 Zr1 161.04(16) . 9_556
O5 Zr2 Zr1 71.63(16) 12 9_556
O5 Zr2 Zr1 161.05(16) 12 .
O5 Zr2 Zr2 108.01(18) 12 10_556
O5 Zr2 Zr2 108.01(18) . 10_556
O5 Zr2 Zr2 108.56(18) 12 2
O5 Zr2 Zr2 108.56(18) . 2
O5 Zr2 O5 127.3(3) 12 .
O1 Zr2 Zr1 35.6(2) . .
O1 Zr2 Zr1 89.0(2) 2 .
O1 Zr2 Zr1 89.0(2) . 9_556
O1 Zr2 Zr1 35.5(2) 2 9_556
O1 Zr2 Zr2 34.45(18) . 2
O1 Zr2 Zr2 89.8(3) 2 10_556
O1 Zr2 Zr2 89.8(3) . 10_556
O1 Zr2 Zr2 34.45(18) 2 2
O1 Zr2 O5 75.9(3) 2 12
O1 Zr2 O5 140.4(3) . 12
O1 Zr2 O5 140.4(3) 2 .
O1 Zr2 O5 75.9(3) . .
O1 Zr2 O1 68.9(4) . 2
O1 Zr2 O2 107.6(4) . 3_556
O1 Zr2 O2 70.5(3) 2 3_556
O1 Zr2 O2 107.6(4) 2 .
O1 Zr2 O2 70.5(3) . .
O1 Zr2 O3 86.5(4) 2 .
O1 Zr2 O3 86.5(4) . .
O1 Zr2 O6 145.04(18) . .
O1 Zr2 O6 145.03(18) 2 .
O2 Zr2 Zr1 88.4(3) 3_556 .
O2 Zr2 Zr1 88.4(3) . 9_556
O2 Zr2 Zr1 35.0(2) . .
O2 Zr2 Zr1 35.0(2) 3_556 9_556
O2 Zr2 Zr2 89.1(3) 3_556 2
O2 Zr2 Zr2 89.1(3) . 2
O2 Zr2 Zr2 34.3(2) . 10_556
O2 Zr2 Zr2 34.3(2) 3_556 10_556
O2 Zr2 O5 75.9(3) . .
O2 Zr2 O5 139.9(3) 3_556 .
O2 Zr2 O5 75.9(3) 3_556 12
O2 Zr2 O5 139.9(3) . 12
O2 Zr2 O2 68.5(5) . 3_556
O2 Zr2 O3 145.4(2) . .
O2 Zr2 O3 145.4(2) 3_556 .
O2 Zr2 O6 85.8(4) . .
O2 Zr2 O6 85.8(4) 3_556 .
O3 Zr2 Zr1 117.55(18) . .
O3 Zr2 Zr1 117.55(18) . 9_556
O3 Zr2 Zr2 175.5(3) . 10_556
O3 Zr2 Zr2 85.5(3) . 2
O3 Zr2 O5 73.5(2) . 12
O3 Zr2 O5 73.5(2) . .
O3 Zr2 O6 100.6(5) . .
O6 Zr2 Zr1 116.4(2) . 9_556
O6 Zr2 Zr1 116.4(2) . .
O6 Zr2 Zr2 173.9(4) . 2
O6 Zr2 Zr2 83.9(4) . 10_556
O6 Zr2 O5 73.5(2) . .
O6 Zr2 O5 73.5(2) . 12
C1 O5 Zr2 134.8(6) . .
Zr2 O1 Zr1 109.4(3) 2 .
Zr2 O1 Zr1 109.4(3) . .
Zr2 O1 Zr2 111.1(4) . 2
C7 C2 C1 120.0(9) . .
C3 C2 C7 117.5(8) . .
C3 C2 C1 122.5(8) . .
C1 O4 Zr1 132.1(5) . .
Zr2 O2 Zr1 110.2(3) . .
Zr2 O2 Zr1 110.2(3) 10_556 .
Zr2 O2 Zr2 111.5(5) . 10_556
C2 C7 H7 118.9 . .
C6 C7 C2 122.3(9) . .
C6 C7 H7 118.9 . .
C7 C6 H6 120.2 . .
C7 C6 C5 119.6(9) . .
C5 C6 H6 120.2 . .
C2 C3 H3 118.4 . .
C2 C3 C4 123.1(8) . .
C4 C3 H3 118.4 . .
C6 C5 C4 120.0(8) . .
C6 C5 C8 121.5(9) . .
C4 C5 C8 118.5(9) . .
O5 C1 C2 115.1(9) . .
O4 C1 O5 125.6(7) . .
O4 C1 C2 119.3(8) . .
C3 C4 C5 117.4(9) . .
C3 C4 H4 121.3 . .
C5 C4 H4 121.3 . .
C14 O6 Zr2 116.2(12) . .
C8 C9 H9 119.0 . .
C8 C9 H9 119.0 6 .
C8 C9 C8 121.9(12) . 6
C9 C8 C5 120.7(8) . .
C10 C8 C5 120.7(8) . .
C10 C8 C9 118.6(9) . .
C8 C10 H10 120.1 . .
C8 C10 C11 119.9(9) . .
C11 C10 H10 120.1 . .
C10 C11 C10 121.1(12) . 6
C10 C11 C12 119.4(6) 6 .
C10 C11 C12 119.5(6) . .
C13 C12 C11 180.0 . .
C12 C13 C13 180.0 . 13
C16 C15 C16 118(3) 10_556 .
C16 C15 C14 120.8(17) 10_556 .
C16 C15 C14 120.8(17) . .
C15 C16 H16 120.3 . .
C17 C16 C15 119(3) . .
C17 C16 H16 120.3 . .
O6 C14 O6 140(2) 10_556 .
C15 C14 O6 110.0(10) . .
C15 C14 O6 110.0(10) . 10_556
C16 C17 H17 118.1 . .
C16 C17 C18 124(3) . .
C18 C17 H17 118.1 . .
C20 C20 C20 90.000(15) 11_655 12
C20 C20 C20 90.000(17) 11_655 10_556
C20 C20 C20 89.999(6) 12 10_556
C19 C20 C20 122(3) . 11_655
C19 C20 C20 54(4) . 12
C19 C20 C20 52(4) . 10_556
O7 C20 C20 171(5) . 10_556
O7 C20 C20 98(4) . 11_655
O7 C20 C20 93(7) . 12
O7 C20 C19 124(7) . .
C20 C19 C20 76(7) 12 3_556
C20 C19 C20 72(9) 10_556 3_556
C20 C19 C20 117(6) 10_556 12
C20 C19 C20 72(9) 12 .
C20 C19 C20 76(7) 10_556 .
C20 C19 C20 117(6) 3_556 .
C20 C19 C18 122(3) . .
C20 C19 C18 122(3) 3_556 .
C20 C19 C18 122(3) 12 .
C20 C19 C18 122(3) 10_556 .
C17 C18 C17 115(4) 10_556 .
C17 C18 C19 123(2) 10_556 .
C17 C18 C19 123(2) . .
C20 O7 O7 82(4) . 11_655
C20 O7 O7 87(7) . 12
O7 O7 O7 89.998(11) 12 11_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr2 3.5095(10) .
Zr1 Zr2 3.5095(10) 9_556
Zr1 Zr2 3.5095(10) 10_556
Zr1 Zr2 3.5095(10) 2
Zr1 O1 2.164(8) .
Zr1 O1 2.164(8) 10_556
Zr1 O4 2.210(6) .
Zr1 O4 2.210(6) 4_556
Zr1 O4 2.210(6) 11
Zr1 O4 2.210(6) 10_556
Zr1 O2 2.144(8) 11
Zr1 O2 2.144(8) .
Zr2 Zr1 3.5094(10) 9_556
Zr2 Zr2 3.5224(19) 2
Zr2 Zr2 3.5317(19) 10_556
Zr2 O5 2.271(6) .
Zr2 O5 2.271(6) 12
Zr2 O1 2.136(5) 2
Zr2 O1 2.136(5) .
Zr2 O2 2.136(6) 3_556
Zr2 O2 2.136(6) .
Zr2 O3 2.166(9) .
Zr2 O6 2.179(10) .
O5 C1 1.282(10) .
O1 Zr2 2.136(5) 2
C2 C7 1.378(13) .
C2 C3 1.352(12) .
C2 C1 1.493(12) .
O4 C1 1.248(11) .
O2 Zr2 2.136(6) 10_556
C7 H7 0.9300 .
C7 C6 1.375(13) .
C6 H6 0.9300 .
C6 C5 1.375(13) .
C3 H3 0.9300 .
C3 C4 1.402(13) .
C5 C4 1.403(14) .
C5 C8 1.502(13) .
C4 H4 0.9300 .
O6 C14 1.631(16) .
C9 H9 0.9300 .
C9 C8 1.394(11) .
C9 C8 1.394(11) 6
C8 C10 1.377(13) .
C10 H10 0.9300 .
C10 C11 1.389(11) .
C11 C10 1.389(11) 6
C11 C12 1.48(3) .
C12 C13 1.15(2) .
C13 C13 1.34(4) 13
C15 C16 1.401(18) 10_556
C15 C16 1.401(18) .
C15 C14 1.469(19) .
C16 H16 0.9300 .
C16 C17 1.372(18) .
C14 O6 1.631(16) 10_556
C17 H17 0.9300 .
C17 C18 1.388(19) .
C20 C20 1.71(14) 10_556
C20 C20 1.62(18) 12
C20 C20 1.41(11) 11_655
C20 C19 1.385(19) .
C20 O7 1.36(2) .
C19 C20 1.385(19) 10_556
C19 C20 1.385(19) 12
C19 C20 1.385(19) 3_556
C19 C18 1.46(2) .
C18 C17 1.387(19) 10_556
O7 O7 1.8(2) 12
O7 O7 1.81(14) 11_655
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
Zr1 O4 C1 O5 3.3(15) . .
Zr1 O4 C1 C2 -178.1(6) . .
Zr2 O5 C1 C2 177.8(6) . .
Zr2 O5 C1 O4 -3.6(16) . .
Zr2 O6 C14 O6 0.000(3) . 10_556
Zr2 O6 C14 C15 180.000(2) . .
C2 C7 C6 C5 -1.1(18) . .
C2 C3 C4 C5 -2.9(19) . .
C7 C2 C3 C4 1.5(17) . .
C7 C2 C1 O5 -168.0(9) . .
C7 C2 C1 O4 13.2(15) . .
C7 C6 C5 C4 -0.4(18) . .
C7 C6 C5 C8 179.9(11) . .
C6 C5 C4 C3 2.3(18) . .
C6 C5 C8 C9 40.8(16) . .
C6 C5 C8 C10 -137.1(13) . .
C3 C2 C7 C6 0.6(17) . .
C3 C2 C1 O5 13.8(14) . .
C3 C2 C1 O4 -165.0(10) . .
C5 C8 C10 C11 179.5(10) . .
C1 C2 C7 C6 -177.7(11) . .
C1 C2 C3 C4 179.7(11) . .
C4 C5 C8 C9 -138.9(11) . .
C4 C5 C8 C10 43.2(18) . .
C9 C8 C10 C11 1.5(18) . .
C8 C5 C4 C3 -178.0(11) . .
C8 C9 C8 C5 -178.7(13) 6 .
C8 C9 C8 C10 -0.8(9) 6 .
C8 C10 C11 C10 -0.8(9) . 6
C8 C10 C11 C12 179.2(9) . .
C15 C16 C17 C18 0.000(5) . .
C16 C15 C16 C17 0.000(4) 10_556 .
C16 C15 C14 O6 180.000(2) . 10_556
C16 C15 C14 O6 0.000(2) . .
C16 C15 C14 O6 180.000(2) 10_556 .
C16 C15 C14 O6 0.000(2) 10_556 10_556
C16 C17 C18 C17 0.000(4) . 10_556
C16 C17 C18 C19 180.000(2) . .
C14 C15 C16 C17 180.000(4) . .
C20 C20 C19 C20 -61(5) 10_556 3_556
C20 C20 C19 C20 125(4) 12 10_556
C20 C20 C19 C20 64(4) 12 3_556
C20 C20 C19 C20 -125(4) 10_556 12
C20 C20 C19 C20 61(5) 11_655 10_556
C20 C20 C19 C20 0.00(3) 11_655 3_556
C20 C20 C19 C20 -64(4) 11_655 12
C20 C20 C19 C18 -116(4) 12 .
C20 C20 C19 C18 119(5) 10_556 .
C20 C20 C19 C18 180.00(3) 11_655 .
C20 C20 O7 O7 90.4(12) 11_655 12
C20 C20 O7 O7 -90.4(12) 12 11_655
C20 C20 O7 O7 0.002(9) 11_655 11_655
C20 C20 O7 O7 0.000(6) 12 12
C20 C19 C18 C17 -43(5) 10_556 10_556
C20 C19 C18 C17 -43(5) 12 .
C20 C19 C18 C17 -137(5) 3_556 .
C20 C19 C18 C17 137(5) 10_556 .
C20 C19 C18 C17 43(5) 3_556 10_556
C20 C19 C18 C17 43(5) . .
C20 C19 C18 C17 137(5) 12 10_556
C20 C19 C18 C17 -137(5) . 10_556
C19 C20 O7 O7 -48(9) . 12
C19 C20 O7 O7 -138(10) . 11_655
O7 C20 C19 C20 65(11) . 12
O7 C20 C19 C20 129(13) . 3_556
O7 C20 C19 C20 -170(8) . 10_556
O7 C20 C19 C18 -51(13) . .
