# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Quest15mz376_0m
_database_code_depnum_ccdc_archive 'CCDC 1560848'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 N0.03 O10 S8 Zr'
_chemical_formula_weight         898.68

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'
N N 0.0061 0.0033 '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                   32.800(2)
_cell_length_b                   32.800(2)
_cell_length_c                   32.800(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35287(6)
_cell_formula_units_Z            32
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             14663
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34018
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2683
_reflns_number_gt                2075
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1078P)²+23.9493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2683
_refine_ls_number_parameters     78
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.509
_refine_ls_shift/su_mean         0.054

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 0.5000 0.59588(6) 0.59588(6) 0.0680(9) Uani 1 4 d S TU P . .
C2 C 0.5000 0.62812(7) 0.62812(7) 0.1132(17) Uani 1 4 d S TU P . .
C3 C 0.5000 0.66806(10) 0.61677(12) 0.172(2) Uani 1 2 d S TU P . .
H3 H 0.5000 0.6757 0.5895 0.207 Uiso 1 2 calc R U P . .
C4 C 0.5000 0.69733(12) 0.64808(13) 0.232(3) Uani 1 2 d S TU P . .
H4 H 0.5000 0.7247 0.6406 0.278 Uiso 1 2 calc R U P . .
C5 C 0.5000 0.68842(9) 0.68842(9) 0.199(3) Uani 1 4 d S TU P . .
C6 C 0.5000 0.71953(10) 0.71953(10) 0.216(3) Uani 1 4 d S TU P . .
C7 C 0.4689(2) 0.71951(15) 0.75072(16) 0.244(3) Uani 0.5 1 d . U P . .
O2 O 0.5000 0.60885(4) 0.55880(5) 0.0640(4) Uani 1 2 d S TU P A .
S1 S 0.4293(3) 0.68741(18) 0.7539(2) 0.520(3) Uani 0.25 1 d . U P . .
Zr1 Zr 0.5000 0.57529(2) 0.5000 0.02238(6) Uani 1 8 d S TU P . .
O1 O 0.46837(5) 0.53163(5) 0.53163(5) 0.0201(6) Uani 0.5 6 d S TU P A 1
O1B O 0.45763(5) 0.54237(5) 0.54237(5) 0.0248(7) Uani 0.5 6 d S TU P A 2
H1B H 0.4404 0.5596 0.5596 0.030 Uiso 0.5 6 calc R U P A 2
O3 O 0.41117(14) 0.58883(14) 0.58883(14) 0.180(3) Uani 0.5 6 d DS T P . .
C8 C 0.38942(17) 0.61058(17) 0.61058(17) 0.445(18) Uiso 0.637(13) 6 d DS . P B
1
N1 N 0.3757(4) 0.6734(3) 0.6243(4) 0.564(15) Uiso 0.637(13) 2 d DS . P B 1
C8B C 0.4105(3) 0.5895(3) 0.6267(3) 1.15(6) Uiso 0.471(13) 2 d DS . P . 2
N1B N 0.3507(3) 0.6065(9) 0.6493(3) 0.74(3) Uiso 0.471(13) 2 d DS . P . 2


_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
C1 O2 1.2883(19) . ?
C1 O2 1.2884(19) 18_655 ?
C1 C2 1.495(4) . ?
C2 C3 1.362(4) 18_655 ?
C2 C3 1.362(4) . ?
C3 C4 1.406(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(5) . ?
C4 H4 0.9300 . ?
C5 C4 1.355(5) 18_655 ?
C5 C6 1.443(6) . ?
C6 C7 1.444(7) . ?
C6 C7 1.444(7) 18_655 ?
C6 C7 1.444(7) 100_655 ?
C6 C7 1.444(7) 115 ?
C7 C7 1.381(9) 138_566 ?
C7 C7 1.448(11) 115 ?
C7 S1 1.676(10) . ?
C7 C7 2.001(10) 28_566 ?
O2 Zr1 2.2208(14) . ?
Zr1 O1 2.0501(6) 98_556 ?
Zr1 O1 2.0501(6) 3_656 ?
Zr1 O1 2.0501(6) 100_655 ?
Zr1 O1 2.0501(6) . ?
Zr1 O2 2.2208(14) 21_556 ?
Zr1 O2 2.2208(14) 98_556 ?
Zr1 O2 2.2208(14) 118_656 ?
Zr1 O1B 2.2424(14) . ?
Zr1 O1B 2.2425(14) 98_556 ?
Zr1 O1B 2.2425(14) 100_655 ?
Zr1 O1B 2.2425(14) 3_656 ?
O1 Zr1 2.0501(6) 105_666 ?
O1 Zr1 2.0502(6) 5 ?
O1B Zr1 2.2424(14) 105_666 ?
O1B Zr1 2.2425(14) 5 ?
O1B H1B 0.9800 . ?
O3 C8 1.237(12) . ?
O3 C8B 1.242(13) . ?
O3 C8B 1.242(13) 10_656 ?
O3 C8B 1.242(13) 7_665 ?
C8B C8B 1.72(2) 7_665 ?
C8B C8B 1.72(2) 10_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
O2 C1 O2 128.6(2) . 18_655 ?
O2 C1 C2 115.72(12) . . ?
O2 C1 C2 115.72(12) 18_655 . ?
C3 C2 C3 121.7(4) 18_655 . ?
C3 C2 C1 119.1(2) 18_655 . ?
C3 C2 C1 119.1(2) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 124.5(4) . . ?
C5 C4 H4 117.8 . . ?
C3 C4 H4 117.8 . . ?
C4 C5 C4 114.9(4) 18_655 . ?
C4 C5 C6 122.5(2) 18_655 . ?
C4 C5 C6 122.5(2) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 C7 120.0(3) . 18_655 ?
C7 C6 C7 120.0(5) . 18_655 ?
C5 C6 C7 120.0(3) . 100_655 ?
C7 C6 C7 89.8(5) . 100_655 ?
C7 C6 C7 60.1(5) 18_655 100_655 ?
C5 C6 C7 120.0(3) . 115 ?
C7 C6 C7 60.2(5) . 115 ?
C7 C6 C7 89.8(5) 18_655 115 ?
C7 C6 C7 120.0(5) 100_655 115 ?
C7 C7 C7 89.999(2) 138_566 115 ?
C7 C7 C6 120.0(3) 138_566 . ?
C7 C7 C6 59.9(2) 115 . ?
C7 C7 S1 113.6(3) 138_566 . ?
C7 C7 S1 119.2(4) 115 . ?
C6 C7 S1 126.3(4) . . ?
C7 C7 C7 46.3(3) 138_566 28_566 ?
C7 C7 C7 43.6(3) 115 28_566 ?
C6 C7 C7 89.0(3) . 28_566 ?
S1 C7 C7 129.0(4) . 28_566 ?
C1 O2 Zr1 131.00(14) . . ?
O1 Zr1 O1 60.80(9) 98_556 3_656 ?
O1 Zr1 O1 91.40(16) 98_556 100_655 ?
O1 Zr1 O1 60.80(9) 3_656 100_655 ?
O1 Zr1 O1 60.80(9) 98_556 . ?
O1 Zr1 O1 91.40(16) 3_656 . ?
O1 Zr1 O1 60.80(9) 100_655 . ?
O1 Zr1 O2 141.79(2) 98_556 21_556 ?
O1 Zr1 O2 84.65(7) 3_656 21_556 ?
O1 Zr1 O2 84.65(7) 100_655 21_556 ?
O1 Zr1 O2 141.79(2) . 21_556 ?
O1 Zr1 O2 84.65(7) 98_556 98_556 ?
O1 Zr1 O2 84.65(7) 3_656 98_556 ?
O1 Zr1 O2 141.79(2) 100_655 98_556 ?
O1 Zr1 O2 141.79(2) . 98_556 ?
O2 Zr1 O2 75.77(3) 21_556 98_556 ?
O1 Zr1 O2 84.65(7) 98_556 118_656 ?
O1 Zr1 O2 141.79(2) 3_656 118_656 ?
O1 Zr1 O2 141.79(2) 100_655 118_656 ?
O1 Zr1 O2 84.65(7) . 118_656 ?
O2 Zr1 O2 120.56(8) 21_556 118_656 ?
O2 Zr1 O2 75.77(3) 98_556 118_656 ?
O1 Zr1 O2 141.79(2) 98_556 . ?
O1 Zr1 O2 141.79(2) 3_656 . ?
O1 Zr1 O2 84.65(7) 100_655 . ?
O1 Zr1 O2 84.65(7) . . ?
O2 Zr1 O2 75.77(3) 21_556 . ?
O2 Zr1 O2 120.57(8) 98_556 . ?
O2 Zr1 O2 75.77(3) 118_656 . ?
O2 Zr1 O1B 140.979(17) 21_556 . ?
O2 Zr1 O1B 140.978(17) 98_556 . ?
O2 Zr1 O1B 72.57(6) 118_656 . ?
O2 Zr1 O1B 72.57(6) . . ?
O2 Zr1 O1B 140.979(17) 21_556 98_556 ?
O2 Zr1 O1B 72.57(6) 98_556 98_556 ?
O2 Zr1 O1B 72.56(6) 118_656 98_556 ?
O2 Zr1 O1B 140.977(17) . 98_556 ?
O1B Zr1 O1B 76.60(6) . 98_556 ?
O2 Zr1 O1B 72.56(6) 21_556 100_655 ?
O2 Zr1 O1B 140.978(17) 98_556 100_655 ?
O2 Zr1 O1B 140.979(17) 118_656 100_655 ?
O2 Zr1 O1B 72.56(6) . 100_655 ?
O1B Zr1 O1B 76.60(6) . 100_655 ?
O1B Zr1 O1B 122.45(14) 98_556 100_655 ?
O2 Zr1 O1B 72.56(6) 21_556 3_656 ?
O2 Zr1 O1B 72.57(6) 98_556 3_656 ?
O2 Zr1 O1B 140.979(17) 118_656 3_656 ?
O2 Zr1 O1B 140.977(17) . 3_656 ?
O1B Zr1 O1B 122.45(14) . 3_656 ?
O1B Zr1 O1B 76.60(6) 98_556 3_656 ?
O1B Zr1 O1B 76.60(6) 100_655 3_656 ?
Zr1 O1 Zr1 116.80(5) . 105_666 ?
Zr1 O1 Zr1 116.79(5) . 5 ?
Zr1 O1 Zr1 116.80(5) 105_666 5 ?
Zr1 O1B Zr1 102.28(9) . 105_666 ?
Zr1 O1B Zr1 102.28(9) . 5 ?
Zr1 O1B Zr1 102.28(9) 105_666 5 ?
Zr1 O1B H1B 116.0 . . ?
Zr1 O1B H1B 116.0 105_666 . ?
Zr1 O1B H1B 116.0 5 . ?
C8B O3 C8B 87.8(11) . 10_656 ?
C8B O3 C8B 87.8(11) . 7_665 ?
C8B O3 C8B 87.8(11) 10_656 7_665 ?
O3 C8B C8B 46.1(6) . 7_665 ?
O3 C8B C8B 46.1(6) . 10_656 ?
C8B C8B C8B 60.002(3) 7_665 10_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
O2 C1 C2 C3 180.000(1) . . . 18_655 ?
O2 C1 C2 C3 0.000(2) 18_655 . . 18_655 ?
O2 C1 C2 C3 0.000(2) . . . . ?
O2 C1 C2 C3 180.000(1) 18_655 . . . ?
C3 C2 C3 C4 0.000(2) 18_655 . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C3 C4 C5 C4 0.000(2) . . . 18_655 ?
C3 C4 C5 C6 180.000(2) . . . . ?
C4 C5 C6 C7 -54.6(3) 18_655 . . . ?
C4 C5 C6 C7 125.4(3) . . . . ?
C4 C5 C6 C7 125.4(3) 18_655 . . 18_655 ?
C4 C5 C6 C7 -54.6(3) . . . 18_655 ?
C4 C5 C6 C7 54.6(3) 18_655 . . 100_655 ?
C4 C5 C6 C7 -125.4(3) . . . 100_655 ?
C4 C5 C6 C7 -125.4(3) 18_655 . . 115 ?
C4 C5 C6 C7 54.6(3) . . . 115 ?
C5 C6 C7 C7 180.003(3) . . . 138_566 ?
C7 C6 C7 C7 0.007(5) 18_655 . . 138_566 ?
C7 C6 C7 C7 54.8(3) 100_655 . . 138_566 ?
C7 C6 C7 C7 -70.4(3) 115 . . 138_566 ?
C5 C6 C7 C7 -109.6(3) . . . 115 ?
C7 C6 C7 C7 70.5(3) 18_655 . . 115 ?
C7 C6 C7 C7 125.3(4) 100_655 . . 115 ?
C5 C6 C7 S1 -3.6(7) . . . . ?
C7 C6 C7 S1 176.4(7) 18_655 . . . ?
C7 C6 C7 S1 -128.8(5) 100_655 . . . ?
C7 C6 C7 S1 106.0(6) 115 . . . ?
C5 C6 C7 C7 -143.83(18) . . . 28_566 ?
C7 C6 C7 C7 36.17(18) 18_655 . . 28_566 ?
C7 C6 C7 C7 91.0(3) 100_655 . . 28_566 ?
C7 C6 C7 C7 -34.3(3) 115 . . 28_566 ?
O2 C1 O2 Zr1 0.000(1) 18_655 . . . ?
C2 C1 O2 Zr1 180.000(1) . . . . ?
C8B O3 C8B C8B 87.9(10) 10_656 . . 7_665 ?
C8B O3 C8B C8B -87.9(10) 7_665 . . 10_656 ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.086



