# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_13mz154_0m_sq_d
_database_code_depnum_ccdc_archive 'CCDC 2234821'
loop_
_audit_author_name
_audit_author_address
'Jieying Hu'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        UiO-68-SMe
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H82 O36 S6 Zr6'
_chemical_formula_weight         2911.59

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'
H H 0.0000 0.0000 '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'

_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'

_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'
'-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                   32.575(2)
_cell_length_b                   32.575(2)
_cell_length_c                   32.575(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34568(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5514
_cell_measurement_theta_min      2.1658
_cell_measurement_theta_max      22.2048

_exptl_crystal_description       semi-octahedron
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.559
_exptl_crystal_F_000             5851.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'


_exptl_special_details           
;
The structure shows substantial disorder of various kinds. Part of the 
disorder was modeled based on electron densities and known chemical identity 
of fragments. Excessive disorder of solvent molecules and absorbed metal 
salts were ignored as no indication was found in the difference maps. 

Within the Zr-oxygen cluster, oxo and hydroxo ions are disordered in a 1:1 
ratio over symmetry equivalent positions, with the hydroxo ions having 
slightly longer Zr-O bonds than the oxo ions. Electron density in hydrogen 
bonding distance to the half occupied hydroxo ion was refined as a water 
molecule, also with half occupancy. Hydrogen atoms were ignored for the 
water molecule. 

The organic linkers show multiple disorder due to a symmetry of the linkers 
that does not match the crystallographic site symmetry. Additional disorder 
is caused by tilting of the aromatic rings and by slight bending of the 
ligands from an ideal straight geometry. The ligands were refined as 
disordered over eight symmetry equivalent sites of which each two are exactly 
identical. The latter was done for refinement strategy reasons, to allow to 
constrain the aromatic rings to an ideal geometry, see below. 

All aromatic rings were constrained to resemble ideal hexagons with C-C 
bonding distances of 1.39 Angstroms. Equivalent bond distances within the 
ligand, if not already covered by the above constraint, were restrained to 
be the same within a standard deviation of 0.02 Angstrom. This involved the 
C-S distances, the C-C distances between rings, the 1,3 distances around the 
C atoms connecting the aromatic rings on both sides of the central aromatic 
ring, and the 1,3 C-C distances around the sulfur atoms. The latter were 
also restrained to be at least three Angstroms. The S-C(methyl) distances 
were restrained to 1.87(2) Angstroms. Non-H atoms connected to any of the 
aromatic rings were restrained to be in plane with the aromatic ring
The ADPs of overlapping disordered atoms were constrained to be identical. 
The atom pairs in question are C3 and C3B; C4 and C4B; C6 and C6B; C7, C7B, 
C7C and C7D; S1 and S1B; and C8 and C8B. All ligand carbon and sulfur atoms 
were also restrained to have similar and close to isotropic ADPs (SIMU, DELU 
and ISOR commands in Shelx, esds of 0.1, 0.1 and 0.02 Angstrom squared, 
espectively.)

The structure contains solvent accessible voids of 17528 Angstrom cubed. The 
voids are filled solvate molecules. The largest residual electron density is however 
less than 1.6 electrons per cubic Angstrom. Due to the excessively disordered 
nature of these molcules the content of the voids was ignored in the refinement 
model, and corrected instead using the SQUEEZE algorithm as implemented in 
PLATON. The algorithm yielded 6360 electrons that were corrected for in the 
major void. See the Squezze report appended to the cif file for deatils.  

Four low angle reflections were affected by the beam stop and were omitted 
from the refinement. The reflections in question are 0 2 2, 2 2 2, 0 0 2, 
and 1 1 1.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23140
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             1570
_reflns_number_gt                1343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev609 (Hübschle et al., 2011)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1827P)²+96.4199P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00053(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1570
_refine_ls_number_parameters     97
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2567
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.07559(2) 0.0416(6) Uani 1 8 d S T P . .
O1 O 0.5000 0.05880(18) 0.10873(15) 0.0900(16) Uani 1 2 d S T P . .
O2 O 0.4679(2) -0.0321(2) 0.0321(2) 0.035(3) Uani 0.5 6 d S T P . 1
O2B O 0.4575(3) -0.0425(3) 0.0425(3) 0.048(4) Uani 0.5 6 d S T P . 2
H2B H 0.4398 -0.0602 0.0602 0.057 Uiso 0.5 6 calc R U P . 2
O3 O 0.4061(4) -0.0939(4) 0.0939(4) 0.242(19) Uani 0.5 6 d S T P A 2
C1 C 0.5000 0.0960(2) 0.0960(2) 0.101(4) Uani 1 4 d S TU P . .
C2 C 0.5027(3) 0.1316(5) 0.1239(5) 0.131(7) Uani 0.25 1 d G U P . -1
C3 C 0.4892(6) 0.1702(5) 0.1116(4) 0.148(9) Uani 0.25 1 d G U P . -1
H3 H 0.4779 0.1739 0.0850 0.178 Uiso 0.25 1 calc R U P . -1
C4 C 0.4923(6) 0.2033(4) 0.1383(3) 0.151(10) Uani 0.25 1 d G U P . -1
H4 H 0.4831 0.2297 0.1299 0.181 Uiso 0.25 1 calc R U P . -1
C5 C 0.5089(4) 0.1979(3) 0.1773(3) 0.135(11) Uani 0.25 1 d DG U P . -1
C4B C 0.5223(4) 0.1593(4) 0.1895(5) 0.151(10) Uani 0.25 1 d G . P . -1
H4B H 0.5336 0.1556 0.2162 0.181 Uiso 0.25 1 calc R U P . -1
C3B C 0.5192(4) 0.1262(4) 0.1629(6) 0.148(9) Uani 0.25 1 d G . P . -1
H3B H 0.5284 0.0998 0.1713 0.178 Uiso 0.25 1 calc R U P . -1
C6 C 0.5131(5) 0.2290(3) 0.2104(3) 0.143(13) Uani 0.125 1 d DG U P . -1
C7 C 0.4779(5) 0.2524(5) 0.2161(5) 0.228(13) Uani 0.125 1 d DG U P . -1
C7B C 0.4770(6) 0.2829(5) 0.2460(6) 0.228(13) Uani 0.125 1 d DG . P . -1
H7B H 0.4530 0.2989 0.2498 0.273 Uiso 0.125 1 calc R U P . -1
C6B C 0.5114(7) 0.2899(5) 0.2703(5) 0.143(13) Uani 0.125 1 d DG . P . -1
C7C C 0.5467(6) 0.2665(6) 0.2646(5) 0.228(13) Uani 0.125 1 d DG . P . -1
C7D C 0.5475(5) 0.2360(5) 0.2347(5) 0.228(13) Uani 0.125 1 d DG . P . -1
H7D H 0.5716 0.2200 0.2309 0.273 Uiso 0.125 1 calc R U P . -1
S1 S 0.4288(13) 0.2494(11) 0.1884(9) 0.169(12) Uani 0.0625 1 d D U P . -1
C8 C 0.3888(9) 0.270(3) 0.2239(19) 0.14(3) Uani 0.0625 1 d D U P . -1
H8A H 0.3790 0.2962 0.2140 0.205 Uiso 0.0625 1 calc R U P . -1
H8B H 0.4005 0.2728 0.2514 0.205 Uiso 0.0625 1 calc R U P . -1
H8C H 0.3657 0.2502 0.2250 0.205 Uiso 0.0625 1 calc R U P . -1
S1B S 0.5950(11) 0.2701(10) 0.2926(9) 0.169(12) Uani 0.0625 1 d D . P . -1
C8B C 0.6366(12) 0.267(3) 0.253(2) 0.14(3) Uani 0.0625 1 d D . P . -1
H8B1 H 0.6621 0.2576 0.2666 0.205 Uiso 0.0625 1 calc R U P . -1
H8B2 H 0.6409 0.2935 0.2407 0.205 Uiso 0.0625 1 calc R U P . -1
H8B3 H 0.6288 0.2467 0.2322 0.205 Uiso 0.0625 1 calc R U P . -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 O2 2.048(3) 100_655 ?
Zr1 O2 2.048(3) 99 ?
Zr1 O2 2.048(3) 2_655 ?
Zr1 O2 2.048(3) . ?
Zr1 O1 2.199(5) 182_545 ?
Zr1 O1 2.199(5) 181 ?
Zr1 O1 2.199(5) 2_655 ?
Zr1 O1 2.199(5) . ?
Zr1 O2B 2.235(6) 2_655 ?
Zr1 O2B 2.235(6) 100_655 ?
Zr1 O2B 2.235(6) 99 ?
Zr1 O2B 2.235(6) . ?
O1 C1 1.282(7) . ?
O2 Zr1 2.048(3) 153 ?
O2 Zr1 2.048(3) 173 ?
O2B Zr1 2.235(6) 173 ?
O2B Zr1 2.235(6) 153 ?
O2B H2B 1.0000 . ?
C1 O1 1.282(7) 18_655 ?
C1 C2 1.474(12) . ?
C2 C3 1.3900 . ?
C2 C3B 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C4B 1.3900 . ?
C5 C6 1.489(10) . ?
C4B C3B 1.3900 . ?
C4B H4B 0.9500 . ?
C3B H3B 0.9500 . ?
C6 C7 1.3900 . ?
C6 C7D 1.3900 . ?
C7 C7B 1.3900 . ?
C7 S1 1.84(3) . ?
C7B C6B 1.3900 . ?
C7B H7B 0.9500 . ?
C6B C7C 1.3900 . ?
C7C C7D 1.3900 . ?
C7C S1B 1.82(3) . ?
C7D H7D 0.9500 . ?
S1 C8 1.86(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
S1B C8B 1.87(2) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?

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
O2 Zr1 O2 92.4(7) 100_655 99 ?
O2 Zr1 O2 61.4(4) 100_655 2_655 ?
O2 Zr1 O2 61.4(4) 99 2_655 ?
O2 Zr1 O2 61.4(4) 100_655 . ?
O2 Zr1 O2 61.4(4) 99 . ?
O2 Zr1 O2 92.4(7) 2_655 . ?
O2 Zr1 O1 84.0(3) 100_655 182_545 ?
O2 Zr1 O1 141.67(10) 99 182_545 ?
O2 Zr1 O1 84.0(3) 2_655 182_545 ?
O2 Zr1 O1 141.67(10) . 182_545 ?
O2 Zr1 O1 141.67(10) 100_655 181 ?
O2 Zr1 O1 84.0(3) 99 181 ?
O2 Zr1 O1 141.67(10) 2_655 181 ?
O2 Zr1 O1 84.0(3) . 181 ?
O1 Zr1 O1 121.2(3) 182_545 181 ?
O2 Zr1 O1 84.0(3) 100_655 2_655 ?
O2 Zr1 O1 141.67(10) 99 2_655 ?
O2 Zr1 O1 141.67(10) 2_655 2_655 ?
O2 Zr1 O1 84.0(3) . 2_655 ?
O1 Zr1 O1 76.05(14) 182_545 2_655 ?
O1 Zr1 O1 76.05(14) 181 2_655 ?
O2 Zr1 O1 141.67(10) 100_655 . ?
O2 Zr1 O1 84.0(3) 99 . ?
O2 Zr1 O1 84.0(3) 2_655 . ?
O2 Zr1 O1 141.67(10) . . ?
O1 Zr1 O1 76.05(14) 182_545 . ?
O1 Zr1 O1 76.05(14) 181 . ?
O1 Zr1 O1 121.2(3) 2_655 . ?
O1 Zr1 O2B 72.4(3) 182_545 2_655 ?
O1 Zr1 O2B 140.93(8) 181 2_655 ?
O1 Zr1 O2B 140.93(8) 2_655 2_655 ?
O1 Zr1 O2B 72.4(3) . 2_655 ?
O1 Zr1 O2B 72.4(3) 182_545 100_655 ?
O1 Zr1 O2B 140.93(8) 181 100_655 ?
O1 Zr1 O2B 72.4(3) 2_655 100_655 ?
O1 Zr1 O2B 140.93(8) . 100_655 ?
O2B Zr1 O2B 76.6(3) 2_655 100_655 ?
O1 Zr1 O2B 140.93(8) 182_545 99 ?
O1 Zr1 O2B 72.4(3) 181 99 ?
O1 Zr1 O2B 140.93(8) 2_655 99 ?
O1 Zr1 O2B 72.4(3) . 99 ?
O2B Zr1 O2B 76.6(3) 2_655 99 ?
O2B Zr1 O2B 122.3(7) 100_655 99 ?
O1 Zr1 O2B 140.93(8) 182_545 . ?
O1 Zr1 O2B 72.4(3) 181 . ?
O1 Zr1 O2B 72.4(3) 2_655 . ?
O1 Zr1 O2B 140.93(8) . . ?
O2B Zr1 O2B 122.3(7) 2_655 . ?
O2B Zr1 O2B 76.6(3) 100_655 . ?
O2B Zr1 O2B 76.6(3) 99 . ?
C1 O1 Zr1 131.8(5) . . ?
Zr1 O2 Zr1 116.5(2) . 153 ?
Zr1 O2 Zr1 116.5(2) . 173 ?
Zr1 O2 Zr1 116.5(2) 153 173 ?
Zr1 O2B Zr1 102.3(4) . 173 ?
Zr1 O2B Zr1 102.3(4) . 153 ?
Zr1 O2B Zr1 102.3(4) 173 153 ?
Zr1 O2B H2B 115.9 . . ?
Zr1 O2B H2B 115.9 173 . ?
Zr1 O2B H2B 115.9 153 . ?
O1 C1 O1 127.6(9) . 18_655 ?
O1 C1 C2 123.0(10) . . ?
O1 C1 C2 109.2(10) 18_655 . ?
C3 C2 C3B 120.0 . . ?
C3 C2 C1 121.0(12) . . ?
C3B C2 C1 119.0(12) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C4B 120.0 . . ?
C4 C5 C6 127.8(3) . . ?
C4B C5 C6 112.2(3) . . ?
C3B C4B C5 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5 C4B H4B 120.0 . . ?
C4B C3B C2 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2 C3B H3B 120.0 . . ?
C7 C6 C7D 120.0 . . ?
C7 C6 C5 113.1(5) . . ?
C7D C6 C5 126.9(5) . . ?
C6 C7 C7B 120.0 . . ?
C6 C7 S1 128.6(12) . . ?
C7B C7 S1 111.4(12) . . ?
C6B C7B C7 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7 C7B H7B 120.0 . . ?
C7B C6B C7C 120.0 . . ?
C7D C7C C6B 120.0 . . ?
C7D C7C S1B 112.3(11) . . ?
C6B C7C S1B 127.7(11) . . ?
C7C C7D C6 120.0 . . ?
C7C C7D H7D 120.0 . . ?
C6 C7D H7D 120.0 . . ?
C7 S1 C8 106.5(14) . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7C S1B C8B 106.3(19) . . ?
S1B C8B H8B1 109.5 . . ?
S1B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
S1B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?

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 O1 C1 O1 0.000(1) . . . 18_655 ?
Zr1 O1 C1 C2 -175.9(4) . . . . ?
O1 C1 C2 C3 -158.4(8) . . . . ?
O1 C1 C2 C3 25.0(6) 18_655 . . . ?
O1 C1 C2 C3B 22.0(8) . . . . ?
O1 C1 C2 C3B -154.5(6) 18_655 . . . ?
C3B C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -179.59(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C4B 0.0 . . . . ?
C3 C4 C5 C6 -177.3(3) . . . . ?
C4 C5 C4B C3B 0.0 . . . . ?
C6 C5 C4B C3B 177.7(3) . . . . ?
C5 C4B C3B C2 0.0 . . . . ?
C3 C2 C3B C4B 0.0 . . . . ?
C1 C2 C3B C4B 179.60(8) . . . . ?
C4 C5 C6 C7 45.5(9) . . . . ?
C4B C5 C6 C7 -132.0(9) . . . . ?
C4 C5 C6 C7D -134.5(9) . . . . ?
C4B C5 C6 C7D 48.0(9) . . . . ?
C7D C6 C7 C7B 0.0 . . . . ?
C5 C6 C7 C7B -179.99(8) . . . . ?
C7D C6 C7 S1 180.0(2) . . . . ?
C5 C6 C7 S1 0.0(2) . . . . ?
C6 C7 C7B C6B 0.0 . . . . ?
S1 C7 C7B C6B -179.97(19) . . . . ?
C7 C7B C6B C7C 0.0 . . . . ?
C7B C6B C7C C7D 0.0 . . . . ?
C7B C6B C7C S1B -180.0(3) . . . . ?
C6B C7C C7D C6 0.0 . . . . ?
S1B C7C C7D C6 180.0(3) . . . . ?
C7 C6 C7D C7C 0.0 . . . . ?
C5 C6 C7D C7C 179.99(9) . . . . ?
C6 C7 S1 C8 154(4) . . . . ?
C7B C7 S1 C8 -26(4) . . . . ?
C7D C7C S1B C8B 43(4) . . . . ?
C6B C7C S1B C8B -137(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2B H2B O3 1.00 1.90 2.90(3) 180.0 .

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.124

_shelxl_version_number           2012-9

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.014 -0.005 17528 6360 ' '
2 0.250 0.250 0.250 36 24 ' '
3 0.750 0.250 0.250 36 24 ' '
4 0.250 0.250 0.750 36 24 ' '
5 0.750 0.250 0.750 36 24 ' '
6 0.250 0.750 0.250 36 24 ' '
7 0.750 0.750 0.250 36 24 ' '
8 0.250 0.750 0.750 36 24 ' '
9 0.750 0.750 0.750 36 24 ' '
_platon_squeeze_details          ?



