# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1945716'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H33 O36 Zr6'
_chemical_formula_sum            'C57 H33 O36 Zr6'
_chemical_formula_weight         1841.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.3698(8)
_cell_length_b                   19.3135(7)
_cell_length_c                   19.0909(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.510(3)
_cell_angle_gamma                90
_cell_volume                     10736.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(1)
_cell_measurement_reflns_used    6466
_cell_measurement_theta_min      5.0900
_cell_measurement_theta_max      72.0010

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             3612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    5.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.602
_oxdiff_exptl_absorpt_empirical_full_max 2.143
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            19999
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.731
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_full        66.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9539
_reflns_number_gt                7264
_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-2016/4 (Sheldrick, 2016)'
_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)+(0.1689P)²+26.1598P] 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         9539
_refine_ls_number_parameters     447
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2639
_refine_ls_wR_factor_gt          0.2506
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_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 0.41569(2) 0.37963(3) 0.24533(3) 0.0366(2) Uani 1 1 d . U . . .
ZR2 Zr 0.50572(2) 0.47106(3) 0.34233(3) 0.0392(2) Uani 1 1 d . . . . .
ZR3 Zr 0.50549(2) 0.28791(3) 0.34256(3) 0.0407(2) Uani 1 1 d . U . . .
O1 O 0.4648(2) 0.3793(2) 0.3413(5) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.4601(3) 0.2924(5) 0.2475(3) 0.089(3) Uani 1 1 d . U . . .
O3 O 0.4596(3) 0.4692(5) 0.2479(3) 0.087(3) Uani 1 1 d . . . . .
O4 O 0.4530(3) 0.3802(3) 0.1531(5) 0.081(3) Uani 1 1 d . . . . .
O5 O 0.38147(14) 0.4480(3) 0.3144(3) 0.0408(10) Uani 1 1 d . . . . .
O6 O 0.43903(15) 0.5108(3) 0.3753(3) 0.0452(11) Uani 1 1 d . . . . .
O7 O 0.2673(2) 0.6181(3) 0.5137(3) 0.0593(16) Uani 1 1 d . . . . .
O8 O 0.37361(16) 0.3102(3) 0.1711(3) 0.0462(11) Uani 1 1 d . . . . .
O9 O 0.57681(17) 0.2490(3) 0.3849(3) 0.0502(12) Uani 1 1 d . . . . .
O10 O 0.38201(17) 0.3108(3) 0.3140(3) 0.0469(11) Uani 1 1 d . . . . .
O11 O 0.4380(2) 0.2487(4) 0.3739(4) 0.071(2) Uani 1 1 d . . . . .
O12 O 0.2670(2) 0.1410(4) 0.5130(3) 0.0681(18) Uani 1 1 d . . . . .
O13 O 0.37329(15) 0.4488(3) 0.1730(3) 0.0422(10) Uani 1 1 d . . . . .
O14 O 0.57667(17) 0.5107(3) 0.3826(3) 0.0537(13) Uani 1 1 d . . . . .
O15 O 0.5119(2) 0.2926(3) 0.4574(3) 0.0588(14) Uani 1 1 d . . . . .
O16 O 0.51202(19) 0.4714(3) 0.4557(3) 0.0552(14) Uani 1 1 d . . . . .
O17 O 0.5042(2) 0.5845(3) 0.3269(5) 0.080(2) Uani 1 1 d . . . . .
O18 O 0.50465(19) 0.1761(3) 0.3141(4) 0.0638(16) Uani 1 1 d . . . . .
C1 C 0.3970(3) 0.4942(4) 0.3598(4) 0.0465(16) Uani 1 1 d . . . . .
C2 C 0.3628(2) 0.5285(4) 0.3995(4) 0.0441(15) Uani 1 1 d . . . . .
C3 C 0.3158(3) 0.5146(5) 0.3807(5) 0.0549(18) Uani 1 1 d . . . . .
H3 H 0.305985 0.485386 0.343009 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3767(2) 0.5730(4) 0.4538(4) 0.0516(17) Uani 1 1 d . . . . .
H4 H 0.407900 0.581827 0.465903 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2842(3) 0.5451(5) 0.4194(5) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.253139 0.535158 0.408445 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3446(3) 0.6058(5) 0.4921(5) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.353878 0.637082 0.528227 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2984(3) 0.5893(4) 0.4732(4) 0.0510(18) Uani 1 1 d . . . . .
C8 C 0.2302(3) 0.6540(4) 0.4762(4) 0.0525(18) Uani 1 1 d . . . . .
C9 C 0.2358(3) 0.6953(5) 0.4201(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.264473 0.698938 0.404687 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1886(3) 0.6479(6) 0.5009(5) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.185079 0.619488 0.539158 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1987(3) 0.7319(5) 0.3860(5) 0.0565(19) Uani 1 1 d . . . . .
H11 H 0.202152 0.760806 0.348059 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1521(3) 0.6851(5) 0.4672(5) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.123874 0.683002 0.484357 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3439(2) 0.2245(4) 0.0902(4) 0.0460(16) Uani 1 1 d . . . . .
C14 C 0.3837(3) 0.2646(4) 0.1287(4) 0.0461(16) Uani 1 1 d . . . . .
C15 C 0.3972(3) 0.2646(5) 0.3592(5) 0.0553(19) Uani 1 1 d . . . . .
C16 C 0.3620(3) 0.2333(5) 0.3995(4) 0.0538(18) Uani 1 1 d . . . . .
C17 C 0.3170(3) 0.2385(5) 0.3753(5) 0.0527(18) Uani 1 1 d . . . . .
H17 H 0.307899 0.262101 0.333317 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3757(3) 0.1946(8) 0.4586(6) 0.087(4) Uani 1 1 d . . . . .
H18 H 0.406888 0.187964 0.473056 0.105 Uiso 1 1 calc R U . . .
C19 C 0.2838(2) 0.2091(5) 0.4119(5) 0.0547(19) Uani 1 1 d . . . . .
H19 H 0.252699 0.214251 0.395775 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3441(3) 0.1653(7) 0.4971(6) 0.077(3) Uani 1 1 d . . . . .
H20 H 0.353644 0.141511 0.538744 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2981(3) 0.1720(6) 0.4726(5) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.2301(3) 0.1078(5) 0.4746(4) 0.0539(19) Uani 1 1 d . . . . .
C23 C 0.2372(2) 0.0607(5) 0.4237(5) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.266672 0.052580 0.412772 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1863(3) 0.1220(4) 0.4919(5) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.181894 0.154966 0.525839 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1999(2) 0.0253(4) 0.3885(5) 0.0518(18) Uani 1 1 d . . . . .
H25 H 0.204374 -0.006115 0.353092 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1490(3) 0.0848(5) 0.4562(5) 0.0563(19) Uani 1 1 d . . . . .
H26 H 0.119540 0.093221 0.466807 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3444(3) 0.5365(4) 0.0938(4) 0.0481(16) Uani 1 1 d . . . . .
C28 C 0.3836(3) 0.4968(4) 0.1316(4) 0.0498(17) Uani 1 1 d . . . . .
C29 C 0.500000 0.1475(10) 0.250000 0.077(4) Uani 1 2 d S T P . .
H29 H 0.500001 0.099343 0.249999 0.092 Uiso 1 2 calc R U P . .


_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 2.127(6) . ?
ZR1 O3 2.154(7) . ?
ZR1 O1 2.179(7) . ?
ZR1 O13 2.189(5) . ?
ZR1 O10 2.191(5) . ?
ZR1 O4 2.192(8) . ?
ZR1 O5 2.200(5) . ?
ZR1 O8 2.208(5) . ?
ZR1 ZR2 3.5009(7) 2_655 ?
ZR1 ZR2 3.5012(8) . ?
ZR1 ZR3 3.5015(8) . ?
ZR1 ZR3 3.5111(7) 2_655 ?
ZR2 O3 2.109(7) . ?
ZR2 O3 2.113(6) 2_655 ?
ZR2 O4 2.129(5) 2_655 ?
ZR2 O1 2.140(5) . ?
ZR2 O16 2.147(5) . ?
ZR2 O17 2.210(6) . ?
ZR2 O14 2.258(5) . ?
ZR2 O6 2.268(5) . ?
ZR2 ZR2 3.4972(12) 2_655 ?
ZR2 ZR1 3.5009(7) 2_655 ?
ZR2 ZR3 3.5373(8) . ?
ZR3 O2 2.107(7) 2_655 ?
ZR3 O2 2.110(6) . ?
ZR3 O1 2.130(5) . ?
ZR3 O4 2.154(6) 2_655 ?
ZR3 O15 2.178(6) . ?
ZR3 O18 2.226(6) . ?
ZR3 O9 2.273(5) . ?
ZR3 O11 2.274(6) . ?
ZR3 ZR3 3.5067(12) 2_655 ?
ZR3 ZR1 3.5111(7) 2_655 ?
O2 ZR3 2.107(7) 2_655 ?
O3 ZR2 2.113(6) 2_655 ?
O4 ZR2 2.129(5) 2_655 ?
O4 ZR3 2.154(6) 2_655 ?
O5 C1 1.285(10) . ?
O6 C1 1.273(9) . ?
O7 C7 1.389(9) . ?
O7 C8 1.404(9) . ?
O8 C14 1.258(9) . ?
O9 C14 1.258(9) 2_655 ?
O10 C15 1.281(10) . ?
O11 C15 1.234(10) . ?
O12 C22 1.384(9) . ?
O12 C21 1.404(9) . ?
O13 C28 1.279(10) . ?
O14 C28 1.261(10) 2_655 ?
O18 C29 1.334(10) . ?
C1 C2 1.489(9) . ?
C2 C4 1.368(11) . ?
C2 C3 1.406(11) . ?
C3 C5 1.390(11) . ?
C3 H3 0.9300 . ?
C4 C6 1.417(10) . ?
C4 H4 0.9300 . ?
C5 C7 1.359(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(12) . ?
C6 H6 0.9300 . ?
C8 C9 1.363(13) . ?
C8 C10 1.372(12) . ?
C9 C11 1.390(12) . ?
C9 H9 0.9300 . ?
C10 C12 1.379(11) . ?
C10 H10 0.9300 . ?
C11 C13 1.391(11) 4 ?
C11 H11 0.9300 . ?
C12 C13 1.353(12) 4 ?
C12 H12 0.9300 . ?
C13 C12 1.353(12) 4_545 ?
C13 C11 1.391(11) 4_545 ?
C13 C14 1.511(10) . ?
C14 O9 1.258(9) 2_655 ?
C15 C16 1.495(10) . ?
C16 C17 1.346(12) . ?
C16 C18 1.369(14) . ?
C17 C19 1.393(11) . ?
C17 H17 0.9300 . ?
C18 C20 1.378(12) . ?
C18 H18 0.9300 . ?
C19 C21 1.380(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(12) . ?
C20 H20 0.9300 . ?
C22 C23 1.367(12) . ?
C22 C24 1.396(12) . ?
C23 C25 1.388(11) . ?
C23 H23 0.9300 . ?
C24 C26 1.409(12) . ?
C24 H24 0.9300 . ?
C25 C27 1.405(10) 4_545 ?
C25 H25 0.9300 . ?
C26 C27 1.365(11) 4_545 ?
C26 H26 0.9300 . ?
C27 C26 1.365(11) 4 ?
C27 C25 1.405(10) 4 ?
C27 C28 1.489(10) . ?
C28 O14 1.261(10) 2_655 ?
C29 O18 1.334(10) 2_655 ?
C29 H29 0.9300 . ?

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 O3 105.8(4) . . ?
O2 ZR1 O1 69.2(3) . . ?
O3 ZR1 O1 69.8(3) . . ?
O2 ZR1 O13 142.4(2) . . ?
O3 ZR1 O13 79.3(3) . . ?
O1 ZR1 O13 142.37(19) . . ?
O2 ZR1 O10 80.3(3) . . ?
O3 ZR1 O10 142.1(2) . . ?
O1 ZR1 O10 78.2(2) . . ?
O13 ZR1 O10 118.92(18) . . ?
O2 ZR1 O4 69.5(3) . . ?
O3 ZR1 O4 69.7(2) . . ?
O1 ZR1 O4 109.3(3) . . ?
O13 ZR1 O4 78.1(3) . . ?
O10 ZR1 O4 142.7(2) . . ?
O2 ZR1 O5 142.3(2) . . ?
O3 ZR1 O5 79.8(3) . . ?
O1 ZR1 O5 78.6(2) . . ?
O13 ZR1 O5 75.25(19) . . ?
O10 ZR1 O5 74.2(2) . . ?
O4 ZR1 O5 142.58(19) . . ?
O2 ZR1 O8 79.7(3) . . ?
O3 ZR1 O8 141.8(2) . . ?
O1 ZR1 O8 142.31(19) . . ?
O13 ZR1 O8 75.0(2) . . ?
O10 ZR1 O8 75.9(2) . . ?
O4 ZR1 O8 77.5(2) . . ?
O5 ZR1 O8 119.21(17) . . ?
O2 ZR1 ZR2 88.2(3) . 2_655 ?
O3 ZR1 ZR2 34.49(18) . 2_655 ?
O1 ZR1 ZR2 89.9(2) . 2_655 ?
O13 ZR1 ZR2 75.33(12) . 2_655 ?
O10 ZR1 ZR2 165.74(14) . 2_655 ?
O4 ZR1 ZR2 35.28(16) . 2_655 ?
O5 ZR1 ZR2 111.42(13) . 2_655 ?
O8 ZR1 ZR2 110.37(13) . 2_655 ?
O2 ZR1 ZR2 88.3(3) . . ?
O3 ZR1 ZR2 34.4(2) . . ?
O1 ZR1 ZR2 35.47(16) . . ?
O13 ZR1 ZR2 110.72(13) . . ?
O10 ZR1 ZR2 111.00(14) . . ?
O4 ZR1 ZR2 90.0(2) . . ?
O5 ZR1 ZR2 75.69(12) . . ?
O8 ZR1 ZR2 165.09(13) . . ?
ZR2 ZR1 ZR2 59.928(19) 2_655 . ?
O2 ZR1 ZR3 34.10(19) . . ?
O3 ZR1 ZR3 89.2(3) . . ?
O1 ZR1 ZR3 35.17(15) . . ?
O13 ZR1 ZR3 165.94(12) . . ?
O10 ZR1 ZR3 75.14(14) . . ?
O4 ZR1 ZR3 90.4(2) . . ?
O5 ZR1 ZR3 110.94(13) . . ?
O8 ZR1 ZR3 110.65(14) . . ?
ZR2 ZR1 ZR3 90.605(17) 2_655 . ?
ZR2 ZR1 ZR3 60.681(17) . . ?
O2 ZR1 ZR3 33.8(2) . 2_655 ?
O3 ZR1 ZR3 89.2(2) . 2_655 ?
O1 ZR1 ZR3 89.7(2) . 2_655 ?
O13 ZR1 ZR3 111.25(13) . 2_655 ?
O10 ZR1 ZR3 110.92(14) . 2_655 ?
O4 ZR1 ZR3 35.76(18) . 2_655 ?
O5 ZR1 ZR3 166.11(12) . 2_655 ?
O8 ZR1 ZR3 74.67(13) . 2_655 ?
ZR2 ZR1 ZR3 60.592(16) 2_655 2_655 ?
ZR2 ZR1 ZR3 90.443(17) . 2_655 ?
ZR3 ZR1 ZR3 60.01(2) . 2_655 ?
O3 ZR2 O3 68.1(3) . 2_655 ?
O3 ZR2 O4 108.6(4) . 2_655 ?
O3 ZR2 O4 71.7(3) 2_655 2_655 ?
O3 ZR2 O1 71.4(3) . . ?
O3 ZR2 O1 107.9(4) 2_655 . ?
O4 ZR2 O1 68.5(2) 2_655 . ?
O3 ZR2 O16 145.3(2) . . ?
O3 ZR2 O16 146.5(2) 2_655 . ?
O4 ZR2 O16 89.3(3) 2_655 . ?
O1 ZR2 O16 89.2(3) . . ?
O3 ZR2 O17 84.5(3) . . ?
O3 ZR2 O17 84.9(3) 2_655 . ?
O4 ZR2 O17 145.5(2) 2_655 . ?
O1 ZR2 O17 144.9(2) . . ?
O16 ZR2 O17 97.4(3) . . ?
O3 ZR2 O14 139.3(2) . . ?
O3 ZR2 O14 76.2(3) 2_655 . ?
O4 ZR2 O14 76.7(3) 2_655 . ?
O1 ZR2 O14 140.9(2) . . ?
O16 ZR2 O14 72.7(2) . . ?
O17 ZR2 O14 73.2(2) . . ?
O3 ZR2 O6 76.2(3) . . ?
O3 ZR2 O6 139.3(2) 2_655 . ?
O4 ZR2 O6 140.9(2) 2_655 . ?
O1 ZR2 O6 77.2(2) . . ?
O16 ZR2 O6 71.52(19) . . ?
O17 ZR2 O6 72.5(2) . . ?
O14 ZR2 O6 125.67(19) . . ?
O3 ZR2 ZR2 34.11(18) . 2_655 ?
O3 ZR2 ZR2 34.03(19) 2_655 2_655 ?
O4 ZR2 ZR2 91.2(3) 2_655 2_655 ?
O1 ZR2 ZR2 90.6(2) . 2_655 ?
O16 ZR2 ZR2 179.41(15) . 2_655 ?
O17 ZR2 ZR2 82.4(3) . 2_655 ?
O14 ZR2 ZR2 107.80(16) . 2_655 ?
O6 ZR2 ZR2 107.89(13) . 2_655 ?
O3 ZR2 ZR1 88.4(2) . 2_655 ?
O3 ZR2 ZR1 35.25(19) 2_655 2_655 ?
O4 ZR2 ZR1 36.5(2) 2_655 2_655 ?
O1 ZR2 ZR1 89.0(2) . 2_655 ?
O16 ZR2 ZR1 120.51(15) . 2_655 ?
O17 ZR2 ZR1 116.0(2) . 2_655 ?
O14 ZR2 ZR1 72.34(13) . 2_655 ?
O6 ZR2 ZR1 161.92(13) . 2_655 ?
ZR2 ZR2 ZR1 60.040(16) 2_655 2_655 ?
O3 ZR2 ZR1 35.2(2) . . ?
O3 ZR2 ZR1 88.4(3) 2_655 . ?
O4 ZR2 ZR1 89.6(2) 2_655 . ?
O1 ZR2 ZR1 36.2(2) . . ?
O16 ZR2 ZR1 119.60(17) . . ?
O17 ZR2 ZR1 115.4(2) . . ?
O14 ZR2 ZR1 161.86(14) . . ?
O6 ZR2 ZR1 72.39(13) . . ?
ZR2 ZR2 ZR1 60.032(16) 2_655 . ?
ZR1 ZR2 ZR1 89.562(19) 2_655 . ?
O3 ZR2 ZR3 89.0(3) . . ?
O3 ZR2 ZR3 89.1(3) 2_655 . ?
O4 ZR2 ZR3 34.56(18) 2_655 . ?
O1 ZR2 ZR3 33.96(16) . . ?
O16 ZR2 ZR3 90.09(18) . . ?
O17 ZR2 ZR3 172.5(3) . . ?
O14 ZR2 ZR3 109.88(15) . . ?
O6 ZR2 ZR3 109.64(14) . . ?
ZR2 ZR2 ZR3 90.076(13) 2_655 . ?
ZR1 ZR2 ZR3 59.847(15) 2_655 . ?
ZR1 ZR2 ZR3 59.665(15) . . ?
O2 ZR3 O2 67.2(4) 2_655 . ?
O2 ZR3 O1 106.6(4) 2_655 . ?
O2 ZR3 O1 70.4(3) . . ?
O2 ZR3 O4 70.6(3) 2_655 2_655 ?
O2 ZR3 O4 106.8(4) . 2_655 ?
O1 ZR3 O4 68.2(2) . 2_655 ?
O2 ZR3 O15 146.3(2) 2_655 . ?
O2 ZR3 O15 145.8(2) . . ?
O1 ZR3 O15 87.3(3) . . ?
O4 ZR3 O15 87.3(3) 2_655 . ?
O2 ZR3 O18 80.3(3) 2_655 . ?
O2 ZR3 O18 81.1(3) . . ?
O1 ZR3 O18 144.4(2) . . ?
O4 ZR3 O18 143.1(2) 2_655 . ?
O15 ZR3 O18 106.4(3) . . ?
O2 ZR3 O9 77.6(3) 2_655 . ?
O2 ZR3 O9 140.3(2) . . ?
O1 ZR3 O9 140.2(2) . . ?
O4 ZR3 O9 76.7(2) 2_655 . ?
O15 ZR3 O9 72.6(2) . . ?
O18 ZR3 O9 75.3(2) . . ?
O2 ZR3 O11 139.1(3) 2_655 . ?
O2 ZR3 O11 76.4(3) . . ?
O1 ZR3 O11 76.8(3) . . ?
O4 ZR3 O11 140.7(3) 2_655 . ?
O15 ZR3 O11 73.3(3) . . ?
O18 ZR3 O11 76.0(3) . . ?
O9 ZR3 O11 126.2(2) . . ?
O2 ZR3 ZR1 87.4(3) 2_655 . ?
O2 ZR3 ZR1 34.43(18) . . ?
O1 ZR3 ZR1 36.1(2) . . ?
O4 ZR3 ZR1 89.1(2) 2_655 . ?
O15 ZR3 ZR1 118.25(15) . . ?
O18 ZR3 ZR1 112.21(17) . . ?
O9 ZR3 ZR1 162.08(13) . . ?
O11 ZR3 ZR1 71.72(15) . . ?
O2 ZR3 ZR3 33.75(18) 2_655 2_655 ?
O2 ZR3 ZR3 33.7(2) . 2_655 ?
O1 ZR3 ZR3 90.6(2) . 2_655 ?
O4 ZR3 ZR3 90.9(3) 2_655 2_655 ?
O15 ZR3 ZR3 177.62(17) . 2_655 ?
O18 ZR3 ZR3 76.0(2) . 2_655 ?
O9 ZR3 ZR3 108.54(14) . 2_655 ?
O11 ZR3 ZR3 107.3(2) . 2_655 ?
ZR1 ZR3 ZR3 60.132(17) . 2_655 ?
O2 ZR3 ZR1 34.16(19) 2_655 2_655 ?
O2 ZR3 ZR1 87.1(3) . 2_655 ?
O1 ZR3 ZR1 88.9(2) . 2_655 ?
O4 ZR3 ZR1 36.5(2) 2_655 2_655 ?
O15 ZR3 ZR1 118.97(18) . 2_655 ?
O18 ZR3 ZR1 111.09(16) . 2_655 ?
O9 ZR3 ZR1 72.70(13) . 2_655 ?
O11 ZR3 ZR1 161.05(15) . 2_655 ?
ZR1 ZR3 ZR1 89.390(19) . 2_655 ?
ZR3 ZR3 ZR1 59.862(16) 2_655 2_655 ?
O2 ZR3 ZR2 87.5(3) 2_655 . ?
O2 ZR3 ZR2 87.6(3) . . ?
O1 ZR3 ZR2 34.16(16) . . ?
O4 ZR3 ZR2 34.09(16) 2_655 . ?
O15 ZR3 ZR2 87.72(17) . . ?
O18 ZR3 ZR2 165.9(2) . . ?
O9 ZR3 ZR2 109.25(14) . . ?
O11 ZR3 ZR2 109.61(19) . . ?
ZR1 ZR3 ZR2 59.655(15) . . ?
ZR3 ZR3 ZR2 89.924(13) 2_655 . ?
ZR1 ZR3 ZR2 59.561(14) 2_655 . ?
ZR3 O1 ZR2 111.9(3) . . ?
ZR3 O1 ZR1 108.7(3) . . ?
ZR2 O1 ZR1 108.3(3) . . ?
ZR3 O2 ZR3 112.6(3) 2_655 . ?
ZR3 O2 ZR1 112.0(4) 2_655 . ?
ZR3 O2 ZR1 111.5(3) . . ?
ZR2 O3 ZR2 111.9(3) . 2_655 ?
ZR2 O3 ZR1 110.4(4) . . ?
ZR2 O3 ZR1 110.3(3) 2_655 . ?
ZR2 O4 ZR3 111.3(3) 2_655 2_655 ?
ZR2 O4 ZR1 108.2(3) 2_655 . ?
ZR3 O4 ZR1 107.8(3) 2_655 . ?
C1 O5 ZR1 132.2(4) . . ?
C1 O6 ZR2 134.2(5) . . ?
C7 O7 C8 115.9(6) . . ?
C14 O8 ZR1 132.8(5) . . ?
C14 O9 ZR3 132.7(5) 2_655 . ?
C15 O10 ZR1 132.9(5) . . ?
C15 O11 ZR3 135.3(5) . . ?
C22 O12 C21 115.3(6) . . ?
C28 O13 ZR1 132.1(4) . . ?
C28 O14 ZR2 133.9(5) 2_655 . ?
C29 O18 ZR3 128.5(9) . . ?
O6 C1 O5 125.4(6) . . ?
O6 C1 C2 117.9(7) . . ?
O5 C1 C2 116.6(7) . . ?
C4 C2 C3 120.0(7) . . ?
C4 C2 C1 120.7(7) . . ?
C3 C2 C1 119.4(7) . . ?
C5 C3 C2 119.0(8) . . ?
C5 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C4 C6 121.2(7) . . ?
C2 C4 H4 119.4 . . ?
C6 C4 H4 119.4 . . ?
C7 C5 C3 120.6(8) . . ?
C7 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
C7 C6 C4 117.1(8) . . ?
C7 C6 H6 121.4 . . ?
C4 C6 H6 121.4 . . ?
C5 C7 O7 120.8(8) . . ?
C5 C7 C6 122.1(7) . . ?
O7 C7 C6 117.0(7) . . ?
C9 C8 C10 121.6(8) . . ?
C9 C8 O7 121.6(7) . . ?
C10 C8 O7 116.7(8) . . ?
C8 C9 C11 119.9(8) . . ?
C8 C9 H9 120.0 . . ?
C11 C9 H9 120.0 . . ?
C8 C10 C12 118.0(9) . . ?
C8 C10 H10 121.0 . . ?
C12 C10 H10 121.0 . . ?
C9 C11 C13 118.6(8) . 4 ?
C9 C11 H11 120.7 . . ?
C13 C11 H11 120.7 4 . ?
C13 C12 C10 121.7(8) 4 . ?
C13 C12 H12 119.1 4 . ?
C10 C12 H12 119.1 . . ?
C12 C13 C11 120.0(7) 4_545 4_545 ?
C12 C13 C14 122.5(7) 4_545 . ?
C11 C13 C14 117.4(7) 4_545 . ?
O8 C14 O9 127.0(7) . 2_655 ?
O8 C14 C13 116.1(6) . . ?
O9 C14 C13 116.9(7) 2_655 . ?
O11 C15 O10 124.8(7) . . ?
O11 C15 C16 119.9(8) . . ?
O10 C15 C16 115.1(7) . . ?
C17 C16 C18 119.6(8) . . ?
C17 C16 C15 120.5(8) . . ?
C18 C16 C15 119.8(8) . . ?
C16 C17 C19 121.2(8) . . ?
C16 C17 H17 119.4 . . ?
C19 C17 H17 119.4 . . ?
C16 C18 C20 121.1(9) . . ?
C16 C18 H18 119.4 . . ?
C20 C18 H18 119.4 . . ?
C21 C19 C17 118.5(8) . . ?
C21 C19 H19 120.8 . . ?
C17 C19 H19 120.8 . . ?
C21 C20 C18 118.7(9) . . ?
C21 C20 H20 120.6 . . ?
C18 C20 H20 120.6 . . ?
C20 C21 C19 120.7(8) . . ?
C20 C21 O12 116.9(9) . . ?
C19 C21 O12 122.3(8) . . ?
C23 C22 O12 120.2(7) . . ?
C23 C22 C24 122.0(7) . . ?
O12 C22 C24 117.8(8) . . ?
C22 C23 C25 119.3(7) . . ?
C22 C23 H23 120.4 . . ?
C25 C23 H23 120.4 . . ?
C22 C24 C26 117.9(8) . . ?
C22 C24 H24 121.1 . . ?
C26 C24 H24 121.1 . . ?
C23 C25 C27 120.3(8) . 4_545 ?
C23 C25 H25 119.8 . . ?
C27 C25 H25 119.8 4_545 . ?
C27 C26 C24 121.0(7) 4_545 . ?
C27 C26 H26 119.5 4_545 . ?
C24 C26 H26 119.5 . . ?
C26 C27 C25 119.5(7) 4 4 ?
C26 C27 C28 121.4(7) 4 . ?
C25 C27 C28 119.1(7) 4 . ?
O14 C28 O13 125.9(7) 2_655 . ?
O14 C28 C27 117.7(7) 2_655 . ?
O13 C28 C27 116.3(7) . . ?
O18 C29 O18 131.0(16) 2_655 . ?
O18 C29 H29 114.5 2_655 . ?
O18 C29 H29 114.5 . . ?

_refine_diff_density_max         2.958
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.176


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 0.005 0.397 0.013 5366 72 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form

_vrf_PLAT430_shelx               
;
RESPONSE: This alert is due to the hydrogen bonding between the 2D sheets.  
;
# end Validation Reply Form
