# 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 1945717'
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         'C34 H16 F12 O16 Zr3'
_chemical_formula_sum            'C34 H16 F12 O16 Zr3'
_chemical_formula_weight         1182.13

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'
F F 0.0727 0.0534 '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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   14.5970(3)
_cell_length_b                   30.6607(5)
_cell_length_c                   17.4140(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.286(2)
_cell_angle_gamma                90
_cell_volume                     7585.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(1)
_cell_measurement_reflns_used    10623
_cell_measurement_theta_min      3.8460
_cell_measurement_theta_max      72.4130

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.945
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74334
_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 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(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            25792
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_full        66.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6904
_reflns_number_gt                5744
_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)+(0.0956P)²+1.2932P] 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         6904
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.500000 0.57968(2) 0.500000 0.03951(13) Uani 1 2 d S T P . .
ZR2 Zr 0.40030(3) 0.500000 0.59927(2) 0.04263(13) Uani 1 2 d S T P . .
ZR3 Zr 0.35439(3) 0.500000 0.39006(2) 0.04265(13) Uani 1 2 d S T P . .
F1 F 0.74029(19) 0.80008(7) 0.93009(12) 0.0628(6) Uani 1 1 d . . . . .
F2 F 0.69414(18) 0.73387(7) 0.91018(12) 0.0615(6) Uani 1 1 d . . . . .
F3 F 0.64305(16) 0.78225(7) 0.82209(12) 0.0582(5) Uani 1 1 d . . . . .
F4 F 0.88106(18) 0.72475(7) 0.95740(11) 0.0614(6) Uani 1 1 d . . . . .
F5 F 0.92008(19) 0.79076(8) 0.93611(12) 0.0679(7) Uani 1 1 d . . . . .
F6 F 0.96235(16) 0.73737(8) 0.87109(13) 0.0603(5) Uani 1 1 d . . . . .
O1 O 0.3767(3) 0.53860(10) 0.49478(14) 0.0899(13) Uani 1 1 d . . . . .
O2 O 0.4772(2) 0.53881(10) 0.3956(2) 0.0837(11) Uani 1 1 d . . . . .
O3 O 0.7012(2) 0.56842(7) 0.65700(15) 0.0590(7) Uani 1 1 d . . . . .
O4 O 0.60810(19) 0.61639(7) 0.57851(12) 0.0475(6) Uani 1 1 d . . . . .
O5 O 0.92788(19) 0.88357(7) 0.57745(12) 0.0472(6) Uani 1 1 d . . . . .
O6 O 0.8639(2) 0.93434(7) 0.64215(15) 0.0598(7) Uani 1 1 d . . . . .
O7 O 0.4396(3) 0.500000 0.72967(18) 0.0544(9) Uani 1 2 d S T P . .
O8 O 0.2484(3) 0.500000 0.5898(2) 0.0638(10) Uani 1 2 d S T P . .
O9 O 0.2054(3) 0.500000 0.3863(2) 0.0627(10) Uani 1 2 d S T P . .
O10 O 0.3312(3) 0.500000 0.26224(18) 0.0572(9) Uani 1 2 d S T P . .
C1 C 0.6718(3) 0.60625(10) 0.63923(19) 0.0495(8) Uani 1 1 d . . . . .
C2 C 0.7096(3) 0.64417(10) 0.69101(19) 0.0479(8) Uani 1 1 d . . . . .
C3 C 0.7773(3) 0.63960(11) 0.7597(2) 0.0541(9) Uani 1 1 d . . . . .
H3 H 0.802146 0.612128 0.774537 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6730(3) 0.68546(11) 0.66999(19) 0.0501(8) Uani 1 1 d . . . . .
H4 H 0.626654 0.688987 0.623879 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8095(3) 0.67550(11) 0.8077(2) 0.0510(8) Uani 1 1 d . . . . .
H5 H 0.855042 0.671885 0.854365 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7044(3) 0.72108(11) 0.7162(2) 0.0524(9) Uani 1 1 d . . . . .
H6 H 0.679247 0.748464 0.701029 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7731(3) 0.71661(10) 0.78543(17) 0.0426(7) Uani 1 1 d . . . . .
C8 C 0.8016(3) 0.75833(10) 0.83509(17) 0.0450(7) Uani 1 1 d . . . . .
C9 C 0.7199(3) 0.76883(11) 0.8746(2) 0.0515(9) Uani 1 1 d . . . . .
C10 C 0.8922(3) 0.75225(12) 0.8999(2) 0.0546(9) Uani 1 1 d . . . . .
C11 C 0.8213(3) 0.79596(10) 0.78171(17) 0.0429(7) Uani 1 1 d . . . . .
C12 C 0.7909(3) 0.83854(11) 0.7878(2) 0.0535(9) Uani 1 1 d . . . . .
H12 H 0.756284 0.845477 0.824747 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8734(3) 0.78621(11) 0.7262(2) 0.0511(9) Uani 1 1 d . . . . .
H13 H 0.894186 0.757837 0.721903 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8123(3) 0.87050(10) 0.7388(2) 0.0539(9) Uani 1 1 d . . . . .
H14 H 0.792165 0.898952 0.743452 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8944(3) 0.81861(11) 0.6773(2) 0.0514(9) Uani 1 1 d . . . . .
H15 H 0.929588 0.811932 0.640585 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8631(3) 0.86095(10) 0.68308(19) 0.0488(8) Uani 1 1 d . . . . .
C17 C 0.8863(3) 0.89581(10) 0.63033(19) 0.0505(9) Uani 1 1 d . . . . .


_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 O4 2.153(2) . ?
ZR1 O4 2.153(2) 2_656 ?
ZR1 O2 2.169(3) . ?
ZR1 O2 2.169(3) 2_656 ?
ZR1 O1 2.181(3) 2_656 ?
ZR1 O1 2.181(3) . ?
ZR1 O5 2.202(2) 8_465 ?
ZR1 O5 2.202(2) 7_666 ?
ZR1 ZR2 3.4973(3) . ?
ZR1 ZR2 3.4973(3) 5_666 ?
ZR1 ZR3 3.5044(4) 5_666 ?
ZR1 ZR3 3.5044(4) . ?
ZR2 O1 2.131(3) . ?
ZR2 O1 2.131(3) 6_565 ?
ZR2 O2 2.133(3) 2_656 ?
ZR2 O2 2.133(3) 5_666 ?
ZR2 O8 2.185(4) . ?
ZR2 O7 2.211(3) . ?
ZR2 O6 2.253(2) 8_465 ?
ZR2 O6 2.253(2) 3_445 ?
ZR2 ZR1 3.4973(3) 5_666 ?
ZR2 ZR3 3.5426(6) 5_666 ?
ZR2 ZR3 3.5496(5) . ?
ZR3 O1 2.135(3) . ?
ZR3 O1 2.135(3) 6_565 ?
ZR3 O2 2.135(3) . ?
ZR3 O2 2.135(3) 6_565 ?
ZR3 O9 2.161(4) . ?
ZR3 O10 2.173(3) . ?
ZR3 O3 2.329(2) 5_666 ?
ZR3 O3 2.329(2) 2_656 ?
ZR3 ZR1 3.5045(4) 5_666 ?
ZR3 ZR2 3.5427(6) 5_666 ?
F1 C9 1.345(4) . ?
F2 C9 1.335(4) . ?
F3 C9 1.339(5) . ?
F4 C10 1.347(4) . ?
F5 C10 1.356(4) . ?
F6 C10 1.322(5) . ?
O2 ZR2 2.133(3) 5_666 ?
O3 C1 1.251(4) . ?
O3 ZR3 2.329(2) 5_666 ?
O4 C1 1.275(4) . ?
O5 C17 1.270(4) . ?
O5 ZR1 2.202(2) 7_666 ?
O6 C17 1.255(4) . ?
O6 ZR2 2.253(2) 3 ?
C1 C2 1.497(4) . ?
C2 C3 1.373(5) . ?
C2 C4 1.390(5) . ?
C3 C5 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.547(4) . ?
C8 C10 1.540(5) . ?
C8 C9 1.542(5) . ?
C8 C11 1.550(4) . ?
C11 C12 1.391(5) . ?
C11 C13 1.392(5) . ?
C12 C14 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C15 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.498(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
_geom_angle_publ_flag
O4 ZR1 O4 116.96(12) . 2_656 ?
O4 ZR1 O2 141.54(10) . . ?
O4 ZR1 O2 79.69(11) 2_656 . ?
O4 ZR1 O2 79.69(11) . 2_656 ?
O4 ZR1 O2 141.54(10) 2_656 2_656 ?
O2 ZR1 O2 109.4(2) . 2_656 ?
O4 ZR1 O1 78.36(12) . 2_656 ?
O4 ZR1 O1 143.68(8) 2_656 2_656 ?
O2 ZR1 O1 70.59(12) . 2_656 ?
O2 ZR1 O1 70.44(11) 2_656 2_656 ?
O4 ZR1 O1 143.68(8) . . ?
O4 ZR1 O1 78.36(12) 2_656 . ?
O2 ZR1 O1 70.44(11) . . ?
O2 ZR1 O1 70.59(12) 2_656 . ?
O1 ZR1 O1 109.4(2) 2_656 . ?
O4 ZR1 O5 74.18(10) . 8_465 ?
O4 ZR1 O5 74.79(9) 2_656 8_465 ?
O2 ZR1 O5 143.68(10) . 8_465 ?
O2 ZR1 O5 77.61(11) 2_656 8_465 ?
O1 ZR1 O5 140.88(9) 2_656 8_465 ?
O1 ZR1 O5 79.35(12) . 8_465 ?
O4 ZR1 O5 74.79(9) . 7_666 ?
O4 ZR1 O5 74.18(10) 2_656 7_666 ?
O2 ZR1 O5 77.61(11) . 7_666 ?
O2 ZR1 O5 143.68(10) 2_656 7_666 ?
O1 ZR1 O5 79.34(12) 2_656 7_666 ?
O1 ZR1 O5 140.88(9) . 7_666 ?
O5 ZR1 O5 118.45(11) 8_465 7_666 ?
O4 ZR1 ZR2 112.26(6) . . ?
O4 ZR1 ZR2 110.58(7) 2_656 . ?
O2 ZR1 ZR2 90.54(10) . . ?
O2 ZR1 ZR2 35.27(9) 2_656 . ?
O1 ZR1 ZR2 90.52(10) 2_656 . ?
O1 ZR1 ZR2 35.33(8) . . ?
O5 ZR1 ZR2 75.10(6) 8_465 . ?
O5 ZR1 ZR2 166.40(6) 7_666 . ?
O4 ZR1 ZR2 110.58(7) . 5_666 ?
O4 ZR1 ZR2 112.26(6) 2_656 5_666 ?
O2 ZR1 ZR2 35.27(9) . 5_666 ?
O2 ZR1 ZR2 90.54(10) 2_656 5_666 ?
O1 ZR1 ZR2 35.33(8) 2_656 5_666 ?
O1 ZR1 ZR2 90.51(10) . 5_666 ?
O5 ZR1 ZR2 166.40(6) 8_465 5_666 ?
O5 ZR1 ZR2 75.10(6) 7_666 5_666 ?
ZR2 ZR1 ZR2 91.378(11) . 5_666 ?
O4 ZR1 ZR3 75.73(6) . 5_666 ?
O4 ZR1 ZR3 167.28(6) 2_656 5_666 ?
O2 ZR1 ZR3 90.69(10) . 5_666 ?
O2 ZR1 ZR3 35.17(8) 2_656 5_666 ?
O1 ZR1 ZR3 35.28(7) 2_656 5_666 ?
O1 ZR1 ZR3 90.64(10) . 5_666 ?
O5 ZR1 ZR3 109.72(6) 8_465 5_666 ?
O5 ZR1 ZR3 112.09(7) 7_666 5_666 ?
ZR2 ZR1 ZR3 60.791(10) . 5_666 ?
ZR2 ZR1 ZR3 60.924(9) 5_666 5_666 ?
O4 ZR1 ZR3 167.28(6) . . ?
O4 ZR1 ZR3 75.73(6) 2_656 . ?
O2 ZR1 ZR3 35.17(8) . . ?
O2 ZR1 ZR3 90.69(10) 2_656 . ?
O1 ZR1 ZR3 90.64(10) 2_656 . ?
O1 ZR1 ZR3 35.28(7) . . ?
O5 ZR1 ZR3 112.09(7) 8_465 . ?
O5 ZR1 ZR3 109.72(6) 7_666 . ?
ZR2 ZR1 ZR3 60.923(9) . . ?
ZR2 ZR1 ZR3 60.792(10) 5_666 . ?
ZR3 ZR1 ZR3 91.605(12) 5_666 . ?
O1 ZR2 O1 67.46(16) . 6_565 ?
O1 ZR2 O2 72.24(14) . 2_656 ?
O1 ZR2 O2 108.34(17) 6_565 2_656 ?
O1 ZR2 O2 108.34(17) . 5_666 ?
O1 ZR2 O2 72.24(14) 6_565 5_666 ?
O2 ZR2 O2 67.83(16) 2_656 5_666 ?
O1 ZR2 O8 88.49(15) . . ?
O1 ZR2 O8 88.48(15) 6_565 . ?
O2 ZR2 O8 146.06(8) 2_656 . ?
O2 ZR2 O8 146.06(8) 5_666 . ?
O1 ZR2 O7 146.09(7) . . ?
O1 ZR2 O7 146.08(7) 6_565 . ?
O2 ZR2 O7 86.56(14) 2_656 . ?
O2 ZR2 O7 86.56(14) 5_666 . ?
O8 ZR2 O7 95.57(15) . . ?
O1 ZR2 O6 77.45(11) . 8_465 ?
O1 ZR2 O6 140.82(10) 6_565 8_465 ?
O2 ZR2 O6 75.34(12) 2_656 8_465 ?
O2 ZR2 O6 138.08(11) 5_666 8_465 ?
O8 ZR2 O6 73.30(9) . 8_465 ?
O7 ZR2 O6 71.63(8) . 8_465 ?
O1 ZR2 O6 140.82(10) . 3_445 ?
O1 ZR2 O6 77.45(11) 6_565 3_445 ?
O2 ZR2 O6 138.08(11) 2_656 3_445 ?
O2 ZR2 O6 75.34(12) 5_666 3_445 ?
O8 ZR2 O6 73.30(9) . 3_445 ?
O7 ZR2 O6 71.63(8) . 3_445 ?
O6 ZR2 O6 126.67(13) 8_465 3_445 ?
O1 ZR2 ZR1 36.28(9) . . ?
O1 ZR2 ZR1 88.27(11) 6_565 . ?
O2 ZR2 ZR1 35.97(9) 2_656 . ?
O2 ZR2 ZR1 88.29(10) 5_666 . ?
O8 ZR2 ZR1 119.53(7) . . ?
O7 ZR2 ZR1 117.93(7) . . ?
O6 ZR2 ZR1 72.31(6) 8_465 . ?
O6 ZR2 ZR1 160.86(7) 3_445 . ?
O1 ZR2 ZR1 88.27(10) . 5_666 ?
O1 ZR2 ZR1 36.28(9) 6_565 5_666 ?
O2 ZR2 ZR1 88.29(10) 2_656 5_666 ?
O2 ZR2 ZR1 35.97(9) 5_666 5_666 ?
O8 ZR2 ZR1 119.53(7) . 5_666 ?
O7 ZR2 ZR1 117.93(7) . 5_666 ?
O6 ZR2 ZR1 160.86(7) 8_465 5_666 ?
O6 ZR2 ZR1 72.31(6) 3_445 5_666 ?
ZR1 ZR2 ZR1 88.624(11) . 5_666 ?
O1 ZR2 ZR3 90.44(12) . 5_666 ?
O1 ZR2 ZR3 90.44(12) 6_565 5_666 ?
O2 ZR2 ZR3 33.91(8) 2_656 5_666 ?
O2 ZR2 ZR3 33.91(8) 5_666 5_666 ?
O8 ZR2 ZR3 178.70(11) . 5_666 ?
O7 ZR2 ZR3 85.72(11) . 5_666 ?
O6 ZR2 ZR3 107.16(8) 8_465 5_666 ?
O6 ZR2 ZR3 107.16(8) 3_445 5_666 ?
ZR1 ZR2 ZR3 59.704(7) . 5_666 ?
ZR1 ZR2 ZR3 59.705(7) 5_666 5_666 ?
O1 ZR2 ZR3 33.73(8) . . ?
O1 ZR2 ZR3 33.73(8) 6_565 . ?
O2 ZR2 ZR3 90.08(11) 2_656 . ?
O2 ZR2 ZR3 90.08(11) 5_666 . ?
O8 ZR2 ZR3 88.48(11) . . ?
O7 ZR2 ZR3 175.95(11) . . ?
O6 ZR2 ZR3 109.69(7) 8_465 . ?
O6 ZR2 ZR3 109.69(7) 3_445 . ?
ZR1 ZR2 ZR3 59.638(7) . . ?
ZR1 ZR2 ZR3 59.638(7) 5_666 . ?
ZR3 ZR2 ZR3 90.228(13) 5_666 . ?
O1 ZR3 O1 67.32(16) . 6_565 ?
O1 ZR3 O2 71.96(13) . . ?
O1 ZR3 O2 107.95(17) 6_565 . ?
O1 ZR3 O2 107.95(17) . 6_565 ?
O1 ZR3 O2 71.96(13) 6_565 6_565 ?
O2 ZR3 O2 67.74(16) . 6_565 ?
O1 ZR3 O9 88.92(15) . . ?
O1 ZR3 O9 88.92(15) 6_565 . ?
O2 ZR3 O9 146.10(8) . . ?
O2 ZR3 O9 146.10(8) 6_565 . ?
O1 ZR3 O10 146.31(8) . . ?
O1 ZR3 O10 146.31(8) 6_565 . ?
O2 ZR3 O10 88.75(15) . . ?
O2 ZR3 O10 88.75(15) 6_565 . ?
O9 ZR3 O10 92.85(16) . . ?
O1 ZR3 O3 140.54(10) . 5_666 ?
O1 ZR3 O3 76.93(11) 6_565 5_666 ?
O2 ZR3 O3 137.66(11) . 5_666 ?
O2 ZR3 O3 74.65(12) 6_565 5_666 ?
O9 ZR3 O3 73.87(9) . 5_666 ?
O10 ZR3 O3 71.33(8) . 5_666 ?
O1 ZR3 O3 76.93(11) . 2_656 ?
O1 ZR3 O3 140.55(10) 6_565 2_656 ?
O2 ZR3 O3 74.65(12) . 2_656 ?
O2 ZR3 O3 137.66(11) 6_565 2_656 ?
O9 ZR3 O3 73.87(9) . 2_656 ?
O10 ZR3 O3 71.33(8) . 2_656 ?
O3 ZR3 O3 128.46(13) 5_666 2_656 ?
O1 ZR3 ZR1 36.15(9) . . ?
O1 ZR3 ZR1 88.02(11) 6_565 . ?
O2 ZR3 ZR1 35.82(9) . . ?
O2 ZR3 ZR1 88.07(10) 6_565 . ?
O9 ZR3 ZR1 119.77(6) . . ?
O10 ZR3 ZR1 119.46(7) . . ?
O3 ZR3 ZR1 159.83(7) 5_666 . ?
O3 ZR3 ZR1 71.52(6) 2_656 . ?
O1 ZR3 ZR1 88.02(11) . 5_666 ?
O1 ZR3 ZR1 36.16(9) 6_565 5_666 ?
O2 ZR3 ZR1 88.07(10) . 5_666 ?
O2 ZR3 ZR1 35.83(9) 6_565 5_666 ?
O9 ZR3 ZR1 119.77(6) . 5_666 ?
O10 ZR3 ZR1 119.46(7) . 5_666 ?
O3 ZR3 ZR1 71.52(6) 5_666 5_666 ?
O3 ZR3 ZR1 159.83(7) 2_656 5_666 ?
ZR1 ZR3 ZR1 88.396(12) . 5_666 ?
O1 ZR3 ZR2 90.06(12) . 5_666 ?
O1 ZR3 ZR2 90.06(12) 6_565 5_666 ?
O2 ZR3 ZR2 33.87(8) . 5_666 ?
O2 ZR3 ZR2 33.87(8) 6_565 5_666 ?
O9 ZR3 ZR2 178.77(11) . 5_666 ?
O10 ZR3 ZR2 88.37(12) . 5_666 ?
O3 ZR3 ZR2 106.56(8) 5_666 5_666 ?
O3 ZR3 ZR2 106.56(8) 2_656 5_666 ?
ZR1 ZR3 ZR2 59.505(8) . 5_666 ?
ZR1 ZR3 ZR2 59.506(8) 5_666 5_666 ?
O1 ZR3 ZR2 33.66(8) . . ?
O1 ZR3 ZR2 33.66(8) 6_565 . ?
O2 ZR3 ZR2 89.71(11) . . ?
O2 ZR3 ZR2 89.71(11) 6_565 . ?
O9 ZR3 ZR2 89.00(11) . . ?
O10 ZR3 ZR2 178.14(12) . . ?
O3 ZR3 ZR2 109.23(6) 5_666 . ?
O3 ZR3 ZR2 109.23(6) 2_656 . ?
ZR1 ZR3 ZR2 59.439(7) . . ?
ZR1 ZR3 ZR2 59.439(7) 5_666 . ?
ZR2 ZR3 ZR2 89.773(13) 5_666 . ?
ZR2 O1 ZR3 112.61(14) . . ?
ZR2 O1 ZR1 108.39(15) . . ?
ZR3 O1 ZR1 108.56(14) . . ?
ZR2 O2 ZR3 112.22(13) 5_666 . ?
ZR2 O2 ZR1 108.76(15) 5_666 . ?
ZR3 O2 ZR1 109.00(15) . . ?
C1 O3 ZR3 132.5(2) . 5_666 ?
C1 O4 ZR1 133.4(2) . . ?
C17 O5 ZR1 131.91(19) . 7_666 ?
C17 O6 ZR2 134.1(2) . 3 ?
O3 C1 O4 125.1(3) . . ?
O3 C1 C2 120.9(3) . . ?
O4 C1 C2 114.0(3) . . ?
C3 C2 C4 118.6(3) . . ?
C3 C2 C1 122.5(3) . . ?
C4 C2 C1 118.9(3) . . ?
C2 C3 C5 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C5 C3 H3 119.4 . . ?
C6 C4 C2 121.0(3) . . ?
C6 C4 H4 119.5 . . ?
C2 C4 H4 119.5 . . ?
C7 C5 C3 119.6(3) . . ?
C7 C5 H5 120.2 . . ?
C3 C5 H5 120.2 . . ?
C4 C6 C7 120.6(3) . . ?
C4 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C5 119.1(3) . . ?
C6 C7 C8 116.9(3) . . ?
C5 C7 C8 123.9(3) . . ?
C10 C8 C9 108.7(3) . . ?
C10 C8 C7 112.6(3) . . ?
C9 C8 C7 106.6(3) . . ?
C10 C8 C11 106.5(3) . . ?
C9 C8 C11 112.4(3) . . ?
C7 C8 C11 110.1(2) . . ?
F2 C9 F3 106.4(3) . . ?
F2 C9 F1 106.2(3) . . ?
F3 C9 F1 106.5(3) . . ?
F2 C9 C8 111.6(3) . . ?
F3 C9 C8 111.8(3) . . ?
F1 C9 C8 113.8(3) . . ?
F6 C10 F4 107.6(3) . . ?
F6 C10 F5 107.5(3) . . ?
F4 C10 F5 106.0(3) . . ?
F6 C10 C8 111.9(3) . . ?
F4 C10 C8 113.0(3) . . ?
F5 C10 C8 110.5(3) . . ?
C12 C11 C13 119.3(3) . . ?
C12 C11 C8 123.2(3) . . ?
C13 C11 C8 117.6(3) . . ?
C14 C12 C11 119.9(3) . . ?
C14 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C15 C13 C11 120.3(3) . . ?
C15 C13 H13 119.8 . . ?
C11 C13 H13 119.8 . . ?
C12 C14 C16 121.2(3) . . ?
C12 C14 H14 119.4 . . ?
C16 C14 H14 119.4 . . ?
C13 C15 C16 120.1(3) . . ?
C13 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C14 C16 C15 119.2(3) . . ?
C14 C16 C17 120.9(3) . . ?
C15 C16 C17 119.9(3) . . ?
O6 C17 O5 125.6(3) . . ?
O6 C17 C16 117.8(3) . . ?
O5 C17 C16 116.5(3) . . ?

_refine_diff_density_max         1.732
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.090


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 -0.066 -0.004 -0.061 4426 954 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
