# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cohen_gs_01_61_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1552853'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_audit_creation_date             2017-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        PolyUiO-68-10a-u
_chemical_formula_moiety         '0.25(C456 O152 Zr24)'
_chemical_formula_sum            'C114 O38 Zr6'
_chemical_formula_weight         2524.46
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
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'

_cell_length_a                   32.6990(13)
_cell_length_b                   32.6990(13)
_cell_length_c                   32.6990(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34963(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.980
_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_absorpt_special_details   ?
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    0.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   ?
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1333
_reflns_number_total             1586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.178
_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
_refine_special_details          ', SQUEEZE'
_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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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_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
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_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 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 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
