#------------------------------------------------------------------------------
#$Date: 2017-09-12 04:54:38 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120630.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_7120630
loop_
_publ_author_name
'Schukraft, Giulia Elena Maria'
'Ayala, Sergio'
'Dick, Benjamin L.'
'Cohen, Seth M.'
_publ_section_title
;
 Isoreticular Expansion of polyMOFs Achieves High Surface Area Materials
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04222A
_journal_year                    2017
_chemical_formula_moiety         '0.25(C456 O152 Zr24)'
_chemical_formula_sum            'C114 O38 Zr6'
_chemical_formula_weight         2524.46
_chemical_name_systematic        PolyUiO-68-10a-u
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-05-26 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.6990(13)
_cell_length_b                   32.6990(13)
_cell_length_c                   32.6990(13)
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.72
_cell_volume                     34963(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            70023
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         1.245
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.4899
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0558 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8975.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    0.480
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0597
_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)+(0.0861P)²+246.3174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1333
_reflns_number_total             1586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04222a2.cif
_cod_data_source_block           cohen_gs_01_61_0m_a_sq
_cod_original_cell_volume        34963(4)
_cod_database_code               7120630
_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_max   0.985
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Restrained distances
 O3-C8
 1.38 with sigma of 0.03
 C7-O3
 1.36 with sigma of 0.03
2. Restrained planarity
 O3, C7, C6, C5
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C5, Zr1, O1, O2, C1, C2, C3, C4, C6, C7, O3, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C7(0.25) O3(0.125) C8(0.125)
;
_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'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+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+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+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+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'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'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+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+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+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+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-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'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.5000 0.5000 0.57548(2) 0.0222(3) Uani 1 8 d S TU P . .
O2 O 0.55855(12) 0.5000 0.60923(12) 0.0572(10) Uani 1 2 d S TU P . .
O1 O 0.46286(15) 0.46286(15) 0.53714(15) 0.062(2) Uani 1 6 d S TU P . .
C1 C 0.59573(17) 0.5000 0.59573(17) 0.066(2) Uani 1 4 d S TU P . .
C2 C 0.62757(19) 0.5000 0.62757(19) 0.116(5) Uani 1 4 d S TU P . .
C3 C 0.6155(3) 0.5000 0.6681(3) 0.182(7) Uani 1 2 d S TU P . .
C5 C 0.6879(3) 0.5000 0.6879(3) 0.167(7) Uani 1 4 d S TU P . .
C4 C 0.6480(4) 0.5000 0.6975(4) 0.224(8) Uani 1 2 d S TU P A .
C6 C 0.7201(3) 0.5000 0.7201(3) 0.161(6) Uani 1 4 d S TU P A 1
C7 C 0.7482(8) 0.4677(9) 0.7204(7) 0.151(8) Uani 0.25 1 d D U . A 1
O3 O 0.7542(16) 0.4338(13) 0.6972(13) 0.183(11) Uani 0.125 1 d D U . A 1
C8 C 0.777(2) 0.398(2) 0.704(2) 0.198(15) Uani 0.125 1 d D U . A 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'
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
Zr1 Zr1 Zr1 60.0 9 5
Zr1 Zr1 Zr1 90.0 101_666 5
Zr1 Zr1 Zr1 60.0 105_666 5
Zr1 Zr1 Zr1 90.0 105_666 9
Zr1 Zr1 Zr1 60.0 101_666 9
Zr1 Zr1 Zr1 60.0 105_666 101_666
O2 Zr1 Zr1 164.97(11) 110 105_666
O2 Zr1 Zr1 74.97(11) . 5
O2 Zr1 Zr1 110.68(7) . 9
O2 Zr1 Zr1 74.97(11) 109_665 105_666
O2 Zr1 Zr1 164.97(11) 109_665 9
O2 Zr1 Zr1 110.68(7) 2_665 105_666
O2 Zr1 Zr1 110.68(7) 109_665 5
O2 Zr1 Zr1 110.68(7) . 105_666
O2 Zr1 Zr1 74.97(11) 110 9
O2 Zr1 Zr1 110.68(7) 110 101_666
O2 Zr1 Zr1 164.97(11) 2_665 5
O2 Zr1 Zr1 110.68(7) 109_665 101_666
O2 Zr1 Zr1 110.68(7) 110 5
O2 Zr1 Zr1 74.97(11) 2_665 101_666
O2 Zr1 Zr1 164.97(11) . 101_666
O2 Zr1 Zr1 110.68(7) 2_665 9
O2 Zr1 O2 75.55(10) 109_665 2_665
O2 Zr1 O2 120.1(2) 110 109_665
O2 Zr1 O2 75.55(10) 110 2_665
O2 Zr1 O2 75.55(10) 110 .
O2 Zr1 O2 120.1(2) 2_665 .
O2 Zr1 O2 75.55(10) 109_665 .
O1 Zr1 Zr1 89.26(19) 99_565 105_666
O1 Zr1 Zr1 34.84(11) 99_565 101_666
O1 Zr1 Zr1 34.84(11) 100_655 105_666
O1 Zr1 Zr1 89.26(19) 2_665 105_666
O1 Zr1 Zr1 34.84(11) 2_665 9
O1 Zr1 Zr1 34.84(11) . 101_666
O1 Zr1 Zr1 34.84(11) 2_665 5
O1 Zr1 Zr1 89.26(19) . 9
O1 Zr1 Zr1 89.26(19) 2_665 101_666
O1 Zr1 Zr1 89.26(19) . 5
O1 Zr1 Zr1 34.84(11) . 105_666
O1 Zr1 Zr1 34.84(11) 100_655 5
O1 Zr1 Zr1 89.26(19) 99_565 5
O1 Zr1 Zr1 89.26(19) 100_655 9
O1 Zr1 Zr1 34.84(11) 99_565 9
O1 Zr1 Zr1 89.26(19) 100_655 101_666
O1 Zr1 O2 142.12(4) . .
O1 Zr1 O2 78.45(19) 100_655 109_665
O1 Zr1 O2 142.12(4) 100_655 2_665
O1 Zr1 O2 78.45(19) 100_655 .
O1 Zr1 O2 142.12(4) 2_665 109_665
O1 Zr1 O2 142.12(4) 99_565 .
O1 Zr1 O2 142.12(4) 2_665 2_665
O1 Zr1 O2 78.45(19) 2_665 .
O1 Zr1 O2 142.12(4) 99_565 109_665
O1 Zr1 O2 142.12(4) . 110
O1 Zr1 O2 78.45(19) . 2_665
O1 Zr1 O2 142.12(4) 100_655 110
O1 Zr1 O2 78.45(19) 99_565 2_665
O1 Zr1 O2 78.45(19) 99_565 110
O1 Zr1 O2 78.45(19) . 109_665
O1 Zr1 O2 78.45(19) 2_665 110
O1 Zr1 O1 107.8(4) . 2_665
O1 Zr1 O1 107.8(4) 100_655 99_565
O1 Zr1 O1 69.7(2) . 99_565
O1 Zr1 O1 69.7(2) 100_655 2_665
O1 Zr1 O1 69.7(2) 99_565 2_665
O1 Zr1 O1 69.7(2) . 100_655
C1 O2 Zr1 130.1(4) . .
Zr1 O1 Zr1 110.3(2) . 101_666
Zr1 O1 Zr1 110.3(2) 105_666 101_666
Zr1 O1 Zr1 110.3(2) . 105_666
O2 C1 O2 129.9(7) . 22_565
O2 C1 C2 115.0(3) . .
O2 C1 C2 115.0(3) 22_565 .
C3 C2 C1 118.4(5) . .
C3 C2 C1 118.4(5) 22_565 .
C3 C2 C3 123.1(11) 22_565 .
C2 C3 C4 115.6(11) . .
C4 C5 C4 117.2(15) . 22_565
C4 C5 C6 121.4(7) 22_565 .
C4 C5 C6 121.4(7) . .
C5 C4 C3 124.3(13) . .
C7 C6 C5 118.0(13) 22_565 .
C7 C6 C5 118.0(13) . .
C7 C6 C5 118.0(13) 99_565 .
C7 C6 C5 118.0(13) 120 .
C7 C6 C7 98(2) 99_565 .
C7 C6 C7 124(3) 22_565 .
C7 C6 C7 124(3) 99_565 120
C7 C6 C7 54.7(17) 120 .
C7 C6 C7 54.7(17) 22_565 99_565
C7 C6 C7 98(2) 22_565 120
C6 C7 C7 118.0(13) . 166_656
C6 C7 C7 92.7(16) . 51_656
C7 C7 C6 62.6(8) 120 .
C7 C7 C7 41.5(15) 166_656 51_656
C7 C7 C7 89.994(9) 120 166_656
C7 C7 C7 48.5(15) 120 51_656
C7 C7 O3 119.8(10) 120 .
O3 C7 C6 135(3) . .
O3 C7 C7 123(2) . 51_656
O3 C7 C7 107(3) . 166_656
C7 O3 C8 132(6) . .
C8 C8 O3 119(4) 166_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.4902(10) 5
Zr1 Zr1 3.4902(10) 9
Zr1 Zr1 3.4902(10) 101_666
Zr1 Zr1 3.4902(10) 105_666
Zr1 O2 2.210(3) 109_665
Zr1 O2 2.210(3) 110
Zr1 O2 2.210(3) 2_665
Zr1 O2 2.210(3) .
Zr1 O1 2.126(3) 2_665
Zr1 O1 2.126(3) 100_655
Zr1 O1 2.126(3) .
Zr1 O1 2.126(3) 99_565
O2 C1 1.293(5) .
O1 Zr1 2.126(3) 101_666
O1 Zr1 2.126(3) 105_666
C1 O2 1.294(5) 22_565
C1 C2 1.473(11) .
C2 C3 1.384(11) 22_565
C2 C3 1.384(11) .
C3 C4 1.432(12) .
C5 C4 1.342(14) .
C5 C4 1.342(14) 22_565
C5 C6 1.490(19) .
C6 C7 1.40(3) 120
C6 C7 1.40(3) .
C6 C7 1.40(3) 22_565
C6 C7 1.40(3) 99_565
C7 C7 1.29(5) 120
C7 C7 1.94(5) 51_656
C7 C7 1.45(5) 166_656
C7 O3 1.36(3) .
O3 C8 1.42(3) .
C8 C8 0.86(15) 166_656
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 O2 C1 O2 0.000(2) . 22_565
Zr1 O2 C1 C2 180.000(1) . .
O2 C1 C2 C3 180.000(2) 22_565 .
O2 C1 C2 C3 0.000(2) . .
O2 C1 C2 C3 180.000(2) . 22_565
O2 C1 C2 C3 0.000(1) 22_565 22_565
C1 C2 C3 C4 180.000(2) . .
C2 C3 C4 C5 0.000(3) . .
C3 C2 C3 C4 0.000(3) 22_565 .
C5 C6 C7 C7 180.003(9) . 166_656
C5 C6 C7 C7 -145.5(10) . 51_656
C5 C6 C7 C7 -106.0(9) . 120
C5 C6 C7 O3 0.0(3) . .
C4 C5 C4 C3 0.000(4) 22_565 .
C4 C5 C6 C7 -58.6(9) 22_565 .
C4 C5 C6 C7 121.4(9) . .
C4 C5 C6 C7 -121.4(9) 22_565 120
C4 C5 C6 C7 -121.4(9) . 99_565
C4 C5 C6 C7 121.4(9) 22_565 22_565
C4 C5 C6 C7 58.6(9) 22_565 99_565
C4 C5 C6 C7 -58.6(9) . 22_565
C4 C5 C6 C7 58.6(9) . 120
C6 C5 C4 C3 180.000(3) . .
C6 C7 O3 C8 -164(6) . .
C7 C6 C7 C7 -74.0(9) 120 166_656
C7 C6 C7 C7 52.4(15) 99_565 166_656
C7 C6 C7 C7 86.9(19) 99_565 51_656
C7 C6 C7 C7 -39.5(15) 120 51_656
C7 C6 C7 C7 0.007(18) 22_565 166_656
C7 C6 C7 C7 126.4(19) 99_565 120
C7 C6 C7 C7 34.5(10) 22_565 51_656
C7 C6 C7 C7 74.0(9) 22_565 120
C7 C6 C7 O3 105.9(9) 120 .
C7 C6 C7 O3 -127.6(15) 99_565 .
C7 C6 C7 O3 180.0(3) 22_565 .
C7 C7 O3 C8 -84(6) 120 .
C7 C7 O3 C8 -27(6) 51_656 .
C7 C7 O3 C8 16(6) 166_656 .
C7 O3 C8 C8 -18(6) . 166_656
