# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_LIFM-53
_database_code_depnum_ccdc_archive 'CCDC 1850735'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            LIFM-53
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H30 F24 O34 Zr6'
_chemical_formula_sum            'C76 H30 F24 O34 Zr6'
_chemical_formula_weight         2490.32

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'
F F 0.0727 0.0534 '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      tetragonal
_space_group_IT_number           131
_space_group_name_H-M_alt        'P 42/m m c'
_space_group_name_Hall           '-P 4c 2'

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

_cell_length_a                   24.3097(5)
_cell_length_b                   24.3097(5)
_cell_length_c                   14.9770(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8850.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6142
_cell_measurement_theta_min      4.0400
_cell_measurement_theta_max      65.3620

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_F_000             2428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.411
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.00708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_reflns_number            15851
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.636
_diffrn_reflns_theta_max         65.367
_diffrn_reflns_theta_full        65.367
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             4050
_reflns_number_gt                3077
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1749P)²+67.5347P] 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         4050
_refine_ls_number_parameters     221
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.1056
_refine_ls_wR_factor_ref         0.3150
_refine_ls_wR_factor_gt          0.2901
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.091
_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 0.07203(5) 0.11754(9) 0.0613(5) Uani 1 2 d DS TU P . .
Zr2 Zr 0.39924(5) 0.0000 0.0000 0.0288(4) Uani 1 4 d S T P B .
F1 F 0.1350(4) 0.1551(8) 0.1683(11) 0.221(7) Uani 0.575(8) 1 d D U P A 1
F2 F 0.1740(5) 0.1279(7) 0.0554(10) 0.201(6) Uani 0.575(8) 1 d D U P A 1
F3 F 0.1638(7) 0.2101(6) 0.0765(12) 0.239(7) Uani 0.575(8) 1 d D U P A 1
F1A F 0.3171(12) 0.2899(6) 0.3381(15) 0.254(9) Uani 0.425(8) 1 d D U P A 2
F2A F 0.2789(9) 0.2369(10) 0.4239(11) 0.246(9) Uani 0.425(8) 1 d D U P A 2
F3A F 0.3595(7) 0.2261(10) 0.3923(14) 0.242(9) Uani 0.425(8) 1 d D U P A 2
O1 O 0.4165(3) 0.1015(4) 0.1644(6) 0.118(4) Uani 1 1 d D . . . .
O2 O 0.3522(2) 0.0548(2) 0.0873(4) 0.0547(16) Uani 1 1 d D . . . .
O3 O 0.5000 0.0921(9) 0.2592(7) 0.240(10) Uani 0.5 2 d DS TU P B 1
O4 O 0.5000 0.0000 0.272(2) 0.256(10) Uani 1 4 d DS TU P B 1
O5 O 0.5000 0.063(2) 0.259(3) 0.219(10) Uani 0.5 2 d S TU P B 2
O6 O 0.4504(4) 0.0727(5) 0.0000 0.083(4) Uani 1 2 d S T P B .
O7 O 0.4498(4) 0.0000 0.1162(8) 0.082(4) Uani 1 2 d S T P B .
O8 O 0.5000 0.1620(5) 0.1133(13) 0.137(7) Uani 1 2 d S T P B .
C1 C 0.2448(3) 0.2021(3) 0.2377(6) 0.164(4) Uani 1 1 d D U . . .
C2 C 0.2328(3) 0.1671(4) 0.1660(6) 0.158(4) Uani 1 1 d D U . . .
H2 H 0.1975 0.1677 0.1390 0.189 Uiso 0.425(8) 1 calc R U P A 2
C3 C 0.2734(3) 0.1314(3) 0.1347(5) 0.138(4) Uani 1 1 d D U . . .
H3 H 0.2656 0.1077 0.0859 0.165 Uiso 1 1 calc R U . . .
C4 C 0.3249(3) 0.1303(3) 0.1742(6) 0.130(4) Uani 1 1 d D U . . .
C5 C 0.3367(3) 0.1651(4) 0.2446(6) 0.160(4) Uani 1 1 d D U . . .
H5 H 0.3722 0.1645 0.2710 0.192 Uiso 1 1 calc R U . . .
C6 C 0.2964(4) 0.2014(4) 0.2772(6) 0.179(4) Uani 1 1 d D U . . .
H6 H 0.3044 0.2252 0.3257 0.214 Uiso 0.575(8) 1 calc R U P A 1
C7 C 0.3675(4) 0.0924(3) 0.1390(5) 0.113(4) Uani 1 1 d D U . . .
C8 C 0.1781(4) 0.1653(5) 0.1192(8) 0.188(5) Uani 0.575(8) 1 d D U P A 1
C9 C 0.5000 0.0485(6) 0.3070(13) 0.256(9) Uani 0.5 2 d DS TU P B 1
C10 C 0.5000 0.0495(3) 0.4071(3) 0.274(10) Uani 1 2 d DS TU P . .
H10 H 0.5000 0.0494 0.3437 0.329 Uiso 0.5 2 calc R U P B 3
C11 C 0.5000 0.0991(3) 0.4533(3) 0.284(11) Uani 1 2 d DS TU P B .
H11 H 0.5000 0.1329 0.4215 0.341 Uiso 1 2 calc R U P . .
C12 C 0.5000 0.0000 0.4537(3) 0.280(11) Uani 1 4 d DS TU P B .
C8A C 0.3117(6) 0.2377(6) 0.3546(9) 0.211(6) Uani 0.425(8) 1 d D U P A 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
Zr1 O5 2.13(5) . ?
Zr1 O7 2.134(6) . ?
Zr1 O7 2.134(6) 3_655 ?
Zr1 O6 2.134(6) 13_655 ?
Zr1 O6 2.134(6) . ?
Zr1 O3 2.177(10) . ?
Zr1 O8 2.188(12) . ?
Zr1 O1 2.265(6) 13_655 ?
Zr1 O1 2.265(6) . ?
Zr1 Zr2 3.4877(10) . ?
Zr1 Zr2 3.4877(10) 9_655 ?
Zr1 Zr1 3.502(3) 3_655 ?
Zr2 O7 2.130(10) 11 ?
Zr2 O7 2.130(10) . ?
Zr2 O6 2.160(10) . ?
Zr2 O6 2.160(10) 5 ?
Zr2 O2 2.190(6) 5 ?
Zr2 O2 2.190(6) 14 ?
Zr2 O2 2.190(6) 11 ?
Zr2 O2 2.190(6) . ?
Zr2 Zr1 3.4877(10) 3_655 ?
Zr2 Zr1 3.4877(10) 11 ?
Zr2 Zr1 3.4877(10) 9_655 ?
F1 C8 1.303(9) . ?
F2 C8 1.323(9) . ?
F2 F2 1.66(3) 11 ?
F3 C8 1.311(9) . ?
F1A C8A 1.298(9) . ?
F2A C8A 1.310(9) . ?
F3A C8A 1.322(9) . ?
O1 C7 1.270(10) . ?
O2 C7 1.255(10) . ?
O3 C9 1.280(10) . ?
O4 C9 1.288(9) 3_655 ?
O4 C9 1.288(9) . ?
O6 Zr1 2.134(6) 11 ?
O7 Zr1 2.134(6) 3_655 ?
C1 C6 1.388(7) . ?
C1 C2 1.399(7) . ?
C1 C1 1.514(13) 7 ?
C2 C3 1.394(7) . ?
C2 C8 1.505(8) . ?
C3 C4 1.385(7) . ?
C4 C5 1.382(7) . ?
C4 C7 1.483(11) . ?
C5 C6 1.406(7) . ?
C6 C8A 1.504(8) . ?
C9 C10 1.500(19) . ?
C10 C11 1.390(7) . ?
C10 C12 1.391(7) . ?
C11 C11 1.399(9) 11_556 ?
C12 C12 1.388(9) 5_556 ?
C12 C12 1.388(9) 11_556 ?
C12 C10 1.391(7) 3_655 ?

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
O5 Zr1 O7 85.8(13) . . ?
O5 Zr1 O7 85.8(13) . 3_655 ?
O7 Zr1 O7 69.7(5) . 3_655 ?
O5 Zr1 O6 145.2(3) . 13_655 ?
O7 Zr1 O6 108.8(5) . 13_655 ?
O7 Zr1 O6 71.0(4) 3_655 13_655 ?
O5 Zr1 O6 145.2(3) . . ?
O7 Zr1 O6 71.0(4) . . ?
O7 Zr1 O6 108.8(5) 3_655 . ?
O6 Zr1 O6 68.9(4) 13_655 . ?
O7 Zr1 O3 101.2(6) . . ?
O7 Zr1 O3 101.2(6) 3_655 . ?
O6 Zr1 O3 143.3(3) 13_655 . ?
O6 Zr1 O3 143.3(3) . . ?
O5 Zr1 O8 97.4(16) . . ?
O7 Zr1 O8 145.1(2) . . ?
O7 Zr1 O8 145.1(2) 3_655 . ?
O6 Zr1 O8 88.2(6) 13_655 . ?
O6 Zr1 O8 88.2(6) . . ?
O3 Zr1 O8 78.7(8) . . ?
O5 Zr1 O1 73.9(6) . 13_655 ?
O7 Zr1 O1 140.8(4) . 13_655 ?
O7 Zr1 O1 75.6(3) 3_655 13_655 ?
O6 Zr1 O1 75.3(3) 13_655 13_655 ?
O6 Zr1 O1 139.5(4) . 13_655 ?
O3 Zr1 O1 68.1(3) . 13_655 ?
O8 Zr1 O1 72.1(3) . 13_655 ?
O5 Zr1 O1 73.9(6) . . ?
O7 Zr1 O1 75.6(3) . . ?
O7 Zr1 O1 140.8(4) 3_655 . ?
O6 Zr1 O1 139.5(4) 13_655 . ?
O6 Zr1 O1 75.3(3) . . ?
O3 Zr1 O1 68.1(3) . . ?
O8 Zr1 O1 72.1(3) . . ?
O1 Zr1 O1 127.4(3) 13_655 . ?
O5 Zr1 Zr2 116.8(10) . . ?
O7 Zr1 Zr2 35.1(3) . . ?
O7 Zr1 Zr2 89.1(3) 3_655 . ?
O6 Zr1 Zr2 89.1(3) 13_655 . ?
O6 Zr1 Zr2 36.0(3) . . ?
O3 Zr1 Zr2 127.2(3) . . ?
O8 Zr1 Zr2 119.2(3) . . ?
O1 Zr1 Zr2 160.91(17) 13_655 . ?
O1 Zr1 Zr2 71.70(17) . . ?
O5 Zr1 Zr2 116.8(10) . 9_655 ?
O7 Zr1 Zr2 89.1(3) . 9_655 ?
O7 Zr1 Zr2 35.1(3) 3_655 9_655 ?
O6 Zr1 Zr2 36.0(3) 13_655 9_655 ?
O6 Zr1 Zr2 89.1(3) . 9_655 ?
O3 Zr1 Zr2 127.2(3) . 9_655 ?
O8 Zr1 Zr2 119.2(3) . 9_655 ?
O1 Zr1 Zr2 71.70(17) 13_655 9_655 ?
O1 Zr1 Zr2 160.91(17) . 9_655 ?
Zr2 Zr1 Zr2 89.22(4) . 9_655 ?
O5 Zr1 Zr1 84.2(15) . 3_655 ?
O7 Zr1 Zr1 34.9(2) . 3_655 ?
O7 Zr1 Zr1 34.9(2) 3_655 3_655 ?
O6 Zr1 Zr1 90.4(3) 13_655 3_655 ?
O6 Zr1 Zr1 90.4(3) . 3_655 ?
O3 Zr1 Zr1 103.0(6) . 3_655 ?
O8 Zr1 Zr1 178.3(5) . 3_655 ?
O1 Zr1 Zr1 108.5(2) 13_655 3_655 ?
O1 Zr1 Zr1 108.5(2) . 3_655 ?
Zr2 Zr1 Zr1 59.87(2) . 3_655 ?
Zr2 Zr1 Zr1 59.87(2) 9_655 3_655 ?
O7 Zr2 O7 109.5(7) 11 . ?
O7 Zr2 O6 70.6(2) 11 . ?
O7 Zr2 O6 70.6(2) . . ?
O7 Zr2 O6 70.6(2) 11 5 ?
O7 Zr2 O6 70.6(2) . 5 ?
O6 Zr2 O6 109.8(7) . 5 ?
O7 Zr2 O2 79.3(3) 11 5 ?
O7 Zr2 O2 142.10(18) . 5 ?
O6 Zr2 O2 142.99(18) . 5 ?
O6 Zr2 O2 78.6(3) 5 5 ?
O7 Zr2 O2 142.10(18) 11 14 ?
O7 Zr2 O2 79.3(3) . 14 ?
O6 Zr2 O2 142.99(18) . 14 ?
O6 Zr2 O2 78.6(3) 5 14 ?
O2 Zr2 O2 73.3(4) 5 14 ?
O7 Zr2 O2 79.3(3) 11 11 ?
O7 Zr2 O2 142.10(18) . 11 ?
O6 Zr2 O2 78.6(3) . 11 ?
O6 Zr2 O2 142.99(18) 5 11 ?
O2 Zr2 O2 75.0(3) 5 11 ?
O2 Zr2 O2 117.0(3) 14 11 ?
O7 Zr2 O2 142.10(18) 11 . ?
O7 Zr2 O2 79.3(3) . . ?
O6 Zr2 O2 78.6(3) . . ?
O6 Zr2 O2 142.99(18) 5 . ?
O2 Zr2 O2 117.0(3) 5 . ?
O2 Zr2 O2 75.0(3) 14 . ?
O2 Zr2 O2 73.3(4) 11 . ?
O7 Zr2 Zr1 90.4(3) 11 3_655 ?
O7 Zr2 Zr1 35.16(17) . 3_655 ?
O6 Zr2 Zr1 90.4(3) . 3_655 ?
O6 Zr2 Zr1 35.45(17) 5 3_655 ?
O2 Zr2 Zr1 111.26(16) 5 3_655 ?
O2 Zr2 Zr1 76.11(15) 14 3_655 ?
O2 Zr2 Zr1 166.87(15) 11 3_655 ?
O2 Zr2 Zr1 111.79(17) . 3_655 ?
O7 Zr2 Zr1 35.16(17) 11 11 ?
O7 Zr2 Zr1 90.4(3) . 11 ?
O6 Zr2 Zr1 35.45(17) . 11 ?
O6 Zr2 Zr1 90.4(3) 5 11 ?
O2 Zr2 Zr1 111.79(17) 5 11 ?
O2 Zr2 Zr1 166.87(15) 14 11 ?
O2 Zr2 Zr1 76.11(15) 11 11 ?
O2 Zr2 Zr1 111.26(16) . 11 ?
Zr1 Zr2 Zr1 90.78(4) 3_655 11 ?
O7 Zr2 Zr1 35.16(17) 11 9_655 ?
O7 Zr2 Zr1 90.4(3) . 9_655 ?
O6 Zr2 Zr1 90.4(3) . 9_655 ?
O6 Zr2 Zr1 35.45(17) 5 9_655 ?
O2 Zr2 Zr1 76.11(15) 5 9_655 ?
O2 Zr2 Zr1 111.26(16) 14 9_655 ?
O2 Zr2 Zr1 111.79(17) 11 9_655 ?
O2 Zr2 Zr1 166.87(15) . 9_655 ?
Zr1 Zr2 Zr1 60.63(5) 3_655 9_655 ?
Zr1 Zr2 Zr1 60.27(5) 11 9_655 ?
O7 Zr2 Zr1 90.4(3) 11 . ?
O7 Zr2 Zr1 35.16(17) . . ?
O6 Zr2 Zr1 35.45(17) . . ?
O6 Zr2 Zr1 90.4(3) 5 . ?
O2 Zr2 Zr1 166.87(15) 5 . ?
O2 Zr2 Zr1 111.79(17) 14 . ?
O2 Zr2 Zr1 111.26(16) 11 . ?
O2 Zr2 Zr1 76.11(15) . . ?
Zr1 Zr2 Zr1 60.27(5) 3_655 . ?
Zr1 Zr2 Zr1 60.63(5) 11 . ?
Zr1 Zr2 Zr1 90.78(4) 9_655 . ?
C8 F2 F2 136.3(9) . 11 ?
C7 O1 Zr1 133.9(6) . . ?
C7 O2 Zr2 131.1(5) . . ?
C9 O3 Zr1 111.0(14) . . ?
C9 O4 C9 132(3) 3_655 . ?
Zr1 O6 Zr1 111.1(4) 11 . ?
Zr1 O6 Zr2 108.6(4) 11 . ?
Zr1 O6 Zr2 108.6(4) . . ?
Zr2 O7 Zr1 109.7(4) . 3_655 ?
Zr2 O7 Zr1 109.7(4) . . ?
Zr1 O7 Zr1 110.3(5) 3_655 . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 C1 121.6(7) . 7 ?
C2 C1 C1 117.5(8) . 7 ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C8 116.7(6) . . ?
C1 C2 C8 123.9(6) . . ?
C4 C3 C2 120.4(5) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C7 120.3(7) . . ?
C3 C4 C7 119.4(7) . . ?
C4 C5 C6 120.2(5) . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 C8A 123.1(7) . . ?
C5 C6 C8A 117.6(7) . . ?
O2 C7 O1 126.1(9) . . ?
O2 C7 C4 117.7(7) . . ?
O1 C7 C4 116.2(8) . . ?
F1 C8 F3 102.8(10) . . ?
F1 C8 F2 102.5(10) . . ?
F3 C8 F2 101.4(10) . . ?
F1 C8 C2 117.0(9) . . ?
F3 C8 C2 115.9(9) . . ?
F2 C8 C2 115.0(8) . . ?
O3 C9 O4 122(2) . . ?
O3 C9 C10 123.0(11) . . ?
O4 C9 C10 115(2) . . ?
C11 C10 C12 120.1(4) . . ?
C11 C10 C9 120.8(7) . . ?
C12 C10 C9 119.1(8) . . ?
C10 C11 C11 119.8(3) . 11_556 ?
C12 C12 C12 0.0 5_556 11_556 ?
C12 C12 C10 120.1(3) 5_556 3_655 ?
C12 C12 C10 120.1(3) 11_556 3_655 ?
C12 C12 C10 120.1(3) 5_556 . ?
C12 C12 C10 120.1(3) 11_556 . ?
C10 C12 C10 119.8(5) 3_655 . ?
F1A C8A F2A 103.1(11) . . ?
F1A C8A F3A 101.6(11) . . ?
F2A C8A F3A 101.1(11) . . ?
F1A C8A C6 116.9(9) . . ?
F2A C8A C6 116.8(9) . . ?
F3A C8A C6 114.9(9) . . ?

_refine_diff_density_max         1.941
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.156



_vrf_PLAT242_LIFM-53             
;
PROBLEM: D-H Low    'MainMol' Ueq as Compared to Neighbors of
        Zr1 Check 
RESPONSE: The 1,4-NDC ligand is highly disordered,and the crystal
data is not perfect. Hence the atoms of 1,4-NDC have large 
anisotropic factors than neighbors.
;
####################################################################### 
# 
# 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_LIFM-51
_database_code_depnum_ccdc_archive 'CCDC 1850736'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            LIFM-51
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H32 F24 O34 Zr6'
_chemical_formula_sum            'C80 H32 F24 O34 Zr6'
_chemical_formula_weight         2540.37

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      tetragonal
_space_group_IT_number           131
_space_group_name_H-M_alt        'P 42/m m c'
_space_group_name_Hall           '-P 4c 2'

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

_cell_length_a                   24.3839(2)
_cell_length_b                   24.3839(2)
_cell_length_c                   14.8719(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8842.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6076
_cell_measurement_theta_min      4.0430
_cell_measurement_theta_max      65.1790

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.422
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_reflns_number            16635
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.481
_diffrn_reflns_theta_max         65.254
_diffrn_reflns_theta_full        65.254
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4091
_reflns_number_gt                3110
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1563P)²+59.5166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4091
_refine_ls_number_parameters     243
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.2901
_refine_ls_wR_factor_gt          0.2707
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      65.308
_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 0.42768(4) 0.0000 0.11831(8) 0.0478(4) Uani 1 2 d S TU P . .
Zr2 Zr 0.5000 0.10036(4) 0.0000 0.0290(4) Uani 1 4 d S T P . .
F1 F 0.3773(6) 0.3273(5) 0.0605(10) 0.225(7) Uani 0.719(7) 1 d D U P A 1
F2 F 0.2942(6) 0.3375(6) 0.0748(11) 0.242(7) Uani 0.719(7) 1 d D U P A 1
F3 F 0.3463(7) 0.3651(4) 0.1724(10) 0.226(6) Uani 0.719(7) 1 d D U P A 1
F1A F 0.2068(6) 0.1795(13) 0.3239(17) 0.201(9) Uani 0.281(7) 1 d D U P A 2
F2A F 0.2548(12) 0.2201(10) 0.4160(13) 0.195(9) Uani 0.281(7) 1 d D U P A 2
F3A F 0.2699(12) 0.1399(9) 0.3868(17) 0.190(9) Uani 0.281(7) 1 d D U P A 2
O1 O 0.4451(2) 0.1478(2) 0.0885(5) 0.0533(16) Uani 1 1 d . . . . .
O2 O 0.3980(3) 0.0834(3) 0.1658(6) 0.091(3) Uani 1 1 d . . . . .
O3 O 0.4297(8) 0.0000 0.2653(10) 0.130(4) Uani 1 2 d DS TU P . .
O5 O 0.5000 0.0490(4) 0.1173(9) 0.086(4) Uani 1 2 d S T P . .
O6 O 0.4278(5) 0.0492(4) 0.0000 0.075(3) Uani 1 2 d S T P . .
O7 O 0.3373(4) 0.0000 0.1075(10) 0.092(3) Uani 1 2 d S TU P . .
C1 C 0.2974(3) 0.2552(3) 0.2348(6) 0.137(4) Uani 1 1 d D U . . .
C2 C 0.3343(3) 0.2675(3) 0.1662(6) 0.132(3) Uani 1 1 d D U . . .
H2 H 0.3349 0.3031 0.1401 0.158 Uiso 0.281(7) 1 calc R U P A 2
C3 C 0.3706(3) 0.2271(3) 0.1362(5) 0.116(3) Uani 1 1 d D U . . .
H3 H 0.3959 0.2352 0.0895 0.140 Uiso 1 1 calc R U . . .
C4 C 0.3696(3) 0.1752(3) 0.1743(6) 0.113(3) Uani 1 1 d D U . . .
C5 C 0.3331(4) 0.1631(3) 0.2423(7) 0.136(4) Uani 1 1 d D U . . .
H5 H 0.3328 0.1276 0.2684 0.163 Uiso 1 1 calc R U . . .
C6 C 0.2964(4) 0.2033(4) 0.2730(7) 0.151(4) Uani 1 1 d D U . . .
H6 H 0.2710 0.1950 0.3196 0.181 Uiso 0.719(7) 1 calc R U P A 1
C7 C 0.4079(4) 0.1323(4) 0.1424(7) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.3379(5) 0.3226(4) 0.1211(8) 0.174(5) Uani 0.719(7) 1 d D U P A 1
C9 C 0.4253(8) 0.0000 0.3503(11) 0.140(4) Uani 0.5 2 d DS TU P . .
C10 C 0.46913(17) 0.0000 0.4211(3) 0.153(5) Uani 0.5 2 d DS TU P . .
C11 C 0.48459(11) -0.04943(15) 0.4606(2) 0.164(5) Uani 0.5 1 d D U P . .
C12 C 0.46924(2) -0.0990(3) 0.4212(3) 0.171(5) Uani 0.5 1 d D U P . .
H12 H 0.4482(2) -0.0990(8) 0.3674(5) 0.205 Uiso 0.5 1 d D U P . .
C13 C 0.48448(18) -0.1486(3) 0.4606(3) 0.176(6) Uani 0.5 1 d D U P . .
H13 H 0.4740(4) -0.1823(5) 0.4334(9) 0.211 Uiso 0.5 1 d D U P . .
C8A C 0.2579(6) 0.1871(6) 0.3472(10) 0.173(6) Uani 0.281(7) 1 d D U P A 2
O4 O 0.3782(15) -0.021(3) 0.3628(19) 0.24(4) Uani 0.25 1 d D 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 O5 2.129(6) . ?
Zr1 O5 2.129(6) 3_655 ?
Zr1 O6 2.130(6) 5 ?
Zr1 O6 2.130(6) . ?
Zr1 O3 2.187(15) . ?
Zr1 O7 2.210(10) . ?
Zr1 O2 2.272(6) . ?
Zr1 O2 2.272(6) 14 ?
Zr1 Zr2 3.4920(10) 9_655 ?
Zr1 Zr2 3.4920(10) . ?
Zr1 Zr1 3.519(2) 11 ?
Zr1 Zr1 3.527(2) 3_655 ?
Zr2 O5 2.148(11) . ?
Zr2 O5 2.148(11) 11 ?
Zr2 O6 2.158(9) . ?
Zr2 O6 2.158(9) 13_655 ?
Zr2 O1 2.204(6) . ?
Zr2 O1 2.204(6) 13_655 ?
Zr2 O1 2.204(6) 11 ?
Zr2 O1 2.204(6) 6_655 ?
Zr2 Zr1 3.4920(10) 11 ?
Zr2 Zr1 3.4920(10) 9_655 ?
Zr2 Zr1 3.4920(10) 3_655 ?
F1 C8 1.322(9) . ?
F2 C8 1.318(9) . ?
F3 C8 1.303(9) . ?
F1A C8A 1.306(9) . ?
F2A C8A 1.304(9) . ?
F3A C8A 1.326(9) . ?
O1 C7 1.268(12) . ?
O2 C7 1.266(12) . ?
O3 C9 1.268(10) 14 ?
O3 C9 1.268(10) . ?
O5 Zr1 2.129(6) 3_655 ?
O6 Zr1 2.130(6) 11 ?
C1 C6 1.389(7) . ?
C1 C2 1.394(7) . ?
C1 C1 1.522(13) 7 ?
C2 C3 1.397(7) . ?
C2 C8 1.504(8) . ?
C3 C4 1.386(7) . ?
C4 C5 1.380(7) . ?
C4 C7 1.480(10) . ?
C5 C6 1.403(7) . ?
C6 C8A 1.501(9) . ?
C9 C9 0.00(3) 14 ?
C9 O4 1.269(10) 14 ?
C9 O4 1.269(10) . ?
C9 C10 1.501(10) 14 ?
C9 C10 1.501(10) . ?
C10 C10 0.000(12) 14 ?
C10 C11 1.393(5) 14 ?
C10 C11 1.393(5) . ?
C10 C9 1.501(10) 14 ?
C10 C10 1.505(8) 3_655 ?
C10 C11 1.753(4) 3_655 ?
C10 C11 1.753(4) 13_655 ?
C11 C11 0.752(5) 13_655 ?
C11 C11 1.173(7) 11_556 ?
C11 C10 1.393(5) 14 ?
C11 C11 1.393(8) 6_656 ?
C11 C12 1.395(7) . ?
C11 C10 1.753(4) 3_655 ?
C11 C12 1.753(5) 13_655 ?
C12 C13 1.394(7) . ?
C12 C12 1.5002(10) 13_655 ?
C12 C11 1.753(5) 13_655 ?
C12 C13 1.755(6) 13_655 ?
C13 C13 0.757(9) 13_655 ?
C13 C13 1.172(9) 11_556 ?
C13 C13 1.396(8) 6_656 ?
C13 C12 1.755(6) 13_655 ?
O4 O4 1.02(14) 14 ?
O4 C9 1.269(10) 14 ?

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
O5 Zr1 O5 68.2(4) . 3_655 ?
O5 Zr1 O6 108.0(5) . 5 ?
O5 Zr1 O6 71.2(4) 3_655 5 ?
O5 Zr1 O6 71.2(4) . . ?
O5 Zr1 O6 108.0(5) 3_655 . ?
O6 Zr1 O6 68.6(4) 5 . ?
O5 Zr1 O3 89.4(5) . . ?
O5 Zr1 O3 89.4(5) 3_655 . ?
O6 Zr1 O3 145.7(2) 5 . ?
O6 Zr1 O3 145.7(2) . . ?
O5 Zr1 O7 145.6(2) . . ?
O5 Zr1 O7 145.6(2) 3_655 . ?
O6 Zr1 O7 86.6(4) 5 . ?
O6 Zr1 O7 86.6(4) . . ?
O3 Zr1 O7 95.4(6) . . ?
O5 Zr1 O2 76.4(3) . . ?
O5 Zr1 O2 140.2(3) 3_655 . ?
O6 Zr1 O2 139.6(3) 5 . ?
O6 Zr1 O2 75.7(3) . . ?
O3 Zr1 O2 72.3(3) . . ?
O7 Zr1 O2 72.8(3) . . ?
O5 Zr1 O2 140.2(3) . 14 ?
O5 Zr1 O2 76.4(3) 3_655 14 ?
O6 Zr1 O2 75.7(3) 5 14 ?
O6 Zr1 O2 139.6(3) . 14 ?
O3 Zr1 O2 72.3(3) . 14 ?
O7 Zr1 O2 72.8(3) . 14 ?
O2 Zr1 O2 127.1(4) . 14 ?
O5 Zr1 Zr2 88.3(3) . 9_655 ?
O5 Zr1 Zr2 35.4(3) 3_655 9_655 ?
O6 Zr1 Zr2 35.7(2) 5 9_655 ?
O6 Zr1 Zr2 88.7(3) . 9_655 ?
O3 Zr1 Zr2 119.5(3) . 9_655 ?
O7 Zr1 Zr2 117.8(2) . 9_655 ?
O2 Zr1 Zr2 160.94(18) . 9_655 ?
O2 Zr1 Zr2 71.96(18) 14 9_655 ?
O5 Zr1 Zr2 35.4(3) . . ?
O5 Zr1 Zr2 88.3(3) 3_655 . ?
O6 Zr1 Zr2 88.7(3) 5 . ?
O6 Zr1 Zr2 35.7(2) . . ?
O3 Zr1 Zr2 119.5(3) . . ?
O7 Zr1 Zr2 117.8(2) . . ?
O2 Zr1 Zr2 71.96(18) . . ?
O2 Zr1 Zr2 160.94(18) 14 . ?
Zr2 Zr1 Zr2 88.98(3) 9_655 . ?
O5 Zr1 Zr1 89.6(4) . 11 ?
O5 Zr1 Zr1 89.6(4) 3_655 11 ?
O6 Zr1 Zr1 34.3(2) 5 11 ?
O6 Zr1 Zr1 34.3(2) . 11 ?
O3 Zr1 Zr1 178.7(5) . 11 ?
O7 Zr1 Zr1 85.8(4) . 11 ?
O2 Zr1 Zr1 108.1(2) . 11 ?
O2 Zr1 Zr1 108.1(2) 14 11 ?
Zr2 Zr1 Zr1 59.74(2) 9_655 11 ?
Zr2 Zr1 Zr1 59.74(2) . 11 ?
O5 Zr1 Zr1 34.1(2) . 3_655 ?
O5 Zr1 Zr1 34.1(2) 3_655 3_655 ?
O6 Zr1 Zr1 89.9(3) 5 3_655 ?
O6 Zr1 Zr1 89.9(3) . 3_655 ?
O3 Zr1 Zr1 88.7(5) . 3_655 ?
O7 Zr1 Zr1 175.8(4) . 3_655 ?
O2 Zr1 Zr1 108.6(2) . 3_655 ?
O2 Zr1 Zr1 108.6(2) 14 3_655 ?
Zr2 Zr1 Zr1 59.669(19) 9_655 3_655 ?
Zr2 Zr1 Zr1 59.669(19) . 3_655 ?
Zr1 Zr1 Zr1 90.0 11 3_655 ?
O5 Zr2 O5 108.6(7) . 11 ?
O5 Zr2 O6 70.3(2) . . ?
O5 Zr2 O6 70.3(2) 11 . ?
O5 Zr2 O6 70.3(2) . 13_655 ?
O5 Zr2 O6 70.3(2) 11 13_655 ?
O6 Zr2 O6 109.4(6) . 13_655 ?
O5 Zr2 O1 79.7(3) . . ?
O5 Zr2 O1 142.28(17) 11 . ?
O6 Zr2 O1 78.9(3) . . ?
O6 Zr2 O1 142.99(19) 13_655 . ?
O5 Zr2 O1 79.7(3) . 13_655 ?
O5 Zr2 O1 142.28(17) 11 13_655 ?
O6 Zr2 O1 142.99(19) . 13_655 ?
O6 Zr2 O1 78.9(3) 13_655 13_655 ?
O1 Zr2 O1 74.7(3) . 13_655 ?
O5 Zr2 O1 142.28(17) . 11 ?
O5 Zr2 O1 79.7(3) 11 11 ?
O6 Zr2 O1 78.9(3) . 11 ?
O6 Zr2 O1 142.99(19) 13_655 11 ?
O1 Zr2 O1 73.3(4) . 11 ?
O1 Zr2 O1 116.7(3) 13_655 11 ?
O5 Zr2 O1 142.28(17) . 6_655 ?
O5 Zr2 O1 79.7(3) 11 6_655 ?
O6 Zr2 O1 142.99(19) . 6_655 ?
O6 Zr2 O1 78.9(3) 13_655 6_655 ?
O1 Zr2 O1 116.7(3) . 6_655 ?
O1 Zr2 O1 73.3(4) 13_655 6_655 ?
O1 Zr2 O1 74.7(3) 11 6_655 ?
O5 Zr2 Zr1 90.0(3) . 11 ?
O5 Zr2 Zr1 35.10(17) 11 11 ?
O6 Zr2 Zr1 35.20(16) . 11 ?
O6 Zr2 Zr1 90.4(3) 13_655 11 ?
O1 Zr2 Zr1 111.22(15) . 11 ?
O1 Zr2 Zr1 167.15(16) 13_655 11 ?
O1 Zr2 Zr1 76.14(15) 11 11 ?
O1 Zr2 Zr1 111.92(18) 6_655 11 ?
O5 Zr2 Zr1 90.0(3) . 9_655 ?
O5 Zr2 Zr1 35.10(17) 11 9_655 ?
O6 Zr2 Zr1 90.4(3) . 9_655 ?
O6 Zr2 Zr1 35.20(16) 13_655 9_655 ?
O1 Zr2 Zr1 167.15(15) . 9_655 ?
O1 Zr2 Zr1 111.22(15) 13_655 9_655 ?
O1 Zr2 Zr1 111.92(18) 11 9_655 ?
O1 Zr2 Zr1 76.14(15) 6_655 9_655 ?
Zr1 Zr2 Zr1 60.66(4) 11 9_655 ?
O5 Zr2 Zr1 35.10(17) . 3_655 ?
O5 Zr2 Zr1 90.0(3) 11 3_655 ?
O6 Zr2 Zr1 90.4(3) . 3_655 ?
O6 Zr2 Zr1 35.20(16) 13_655 3_655 ?
O1 Zr2 Zr1 111.92(18) . 3_655 ?
O1 Zr2 Zr1 76.14(15) 13_655 3_655 ?
O1 Zr2 Zr1 167.15(15) 11 3_655 ?
O1 Zr2 Zr1 111.22(15) 6_655 3_655 ?
Zr1 Zr2 Zr1 91.02(3) 11 3_655 ?
Zr1 Zr2 Zr1 60.51(4) 9_655 3_655 ?
O5 Zr2 Zr1 35.10(17) . . ?
O5 Zr2 Zr1 90.0(3) 11 . ?
O6 Zr2 Zr1 35.20(16) . . ?
O6 Zr2 Zr1 90.4(3) 13_655 . ?
O1 Zr2 Zr1 76.14(15) . . ?
O1 Zr2 Zr1 111.92(18) 13_655 . ?
O1 Zr2 Zr1 111.22(15) 11 . ?
O1 Zr2 Zr1 167.15(16) 6_655 . ?
Zr1 Zr2 Zr1 60.51(4) 11 . ?
Zr1 Zr2 Zr1 91.02(3) 9_655 . ?
Zr1 Zr2 Zr1 60.66(4) 3_655 . ?
C7 O1 Zr2 131.0(5) . . ?
C7 O2 Zr1 134.2(6) . . ?
C9 O3 C9 0.0(18) 14 . ?
C9 O3 Zr1 173.9(16) 14 . ?
C9 O3 Zr1 173.9(16) . . ?
Zr1 O5 Zr1 111.8(4) 3_655 . ?
Zr1 O5 Zr2 109.5(4) 3_655 . ?
Zr1 O5 Zr2 109.5(4) . . ?
Zr1 O6 Zr1 111.4(4) 11 . ?
Zr1 O6 Zr2 109.0(4) 11 . ?
Zr1 O6 Zr2 109.0(4) . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 C1 118.8(7) . 7 ?
C2 C1 C1 120.6(7) . 7 ?
C1 C2 C3 119.4(5) . . ?
C1 C2 C8 123.7(6) . . ?
C3 C2 C8 116.9(6) . . ?
C4 C3 C2 120.2(5) . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 C7 119.4(7) . . ?
C3 C4 C7 120.3(7) . . ?
C4 C5 C6 120.1(5) . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 C8A 123.4(7) . . ?
C5 C6 C8A 117.1(7) . . ?
O2 C7 O1 126.3(8) . . ?
O2 C7 C4 117.2(8) . . ?
O1 C7 C4 116.3(8) . . ?
F3 C8 F2 102.4(10) . . ?
F3 C8 F1 102.5(10) . . ?
F2 C8 F1 101.9(10) . . ?
F3 C8 C2 117.3(8) . . ?
F2 C8 C2 115.7(9) . . ?
F1 C8 C2 115.0(8) . . ?
C9 C9 O3 0(10) 14 . ?
C9 C9 O4 0(10) 14 14 ?
O3 C9 O4 102.9(11) . 14 ?
C9 C9 O4 0(10) 14 . ?
O3 C9 O4 102.9(11) . . ?
O4 C9 O4 47(7) 14 . ?
C9 C9 C10 0(10) 14 14 ?
O3 C9 C10 130(2) . 14 ?
O4 C9 C10 123(2) 14 14 ?
O4 C9 C10 123(2) . 14 ?
C9 C9 C10 0(10) 14 . ?
O3 C9 C10 130(2) . . ?
O4 C9 C10 123(2) 14 . ?
O4 C9 C10 123(2) . . ?
C10 C9 C10 0.0(3) 14 . ?
C10 C10 C11 0(10) 14 14 ?
C10 C10 C11 0(10) 14 . ?
C11 C10 C11 119.9(5) 14 . ?
C10 C10 C9 0(10) 14 14 ?
C11 C10 C9 119.3(2) 14 14 ?
C11 C10 C9 119.3(2) . 14 ?
C10 C10 C9 0(10) 14 . ?
C11 C10 C9 119.3(2) 14 . ?
C11 C10 C9 119.3(2) . . ?
C9 C10 C9 0.0(8) 14 . ?
C10 C10 C10 0(10) 14 3_655 ?
C11 C10 C10 74.30(14) 14 3_655 ?
C11 C10 C10 74.30(14) . 3_655 ?
C9 C10 C10 135.4(9) 14 3_655 ?
C9 C10 C10 135.4(9) . 3_655 ?
C10 C10 C11 0(10) 14 3_655 ?
C11 C10 C11 24.38(18) 14 3_655 ?
C11 C10 C11 106.2(4) . 3_655 ?
C9 C10 C11 133.9(3) 14 3_655 ?
C9 C10 C11 133.9(3) . 3_655 ?
C10 C10 C11 49.92(18) 3_655 3_655 ?
C10 C10 C11 0(10) 14 13_655 ?
C11 C10 C11 106.2(4) 14 13_655 ?
C11 C10 C11 24.38(18) . 13_655 ?
C9 C10 C11 133.9(3) 14 13_655 ?
C9 C10 C11 133.9(3) . 13_655 ?
C10 C10 C11 49.92(18) 3_655 13_655 ?
C11 C10 C11 86.9(3) 3_655 13_655 ?
C11 C11 C11 90.000(2) 13_655 11_556 ?
C11 C11 C10 105.70(14) 13_655 . ?
C11 C11 C10 114.94(19) 11_556 . ?
C11 C11 C10 105.70(14) 13_655 14 ?
C11 C11 C10 114.94(19) 11_556 14 ?
C10 C11 C10 0.0(5) . 14 ?
C11 C11 C11 57.34(15) 13_655 6_656 ?
C11 C11 C11 32.66(15) 11_556 6_656 ?
C10 C11 C11 120.1(2) . 6_656 ?
C10 C11 C11 120.1(2) 14 6_656 ?
C11 C11 C12 105.57(11) 13_655 . ?
C11 C11 C12 114.8(2) 11_556 . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 C12 120.0(4) 14 . ?
C11 C11 C12 119.9(3) 6_656 . ?
C11 C11 C10 49.92(18) 13_655 3_655 ?
C11 C11 C10 109.59(18) 11_556 3_655 ?
C10 C11 C10 55.8(3) . 3_655 ?
C10 C11 C10 55.8(3) 14 3_655 ?
C11 C11 C10 86.3(3) 6_656 3_655 ?
C12 C11 C10 128.9(2) . 3_655 ?
C11 C11 C12 50.03(18) 13_655 13_655 ?
C11 C11 C12 109.51(19) 11_556 13_655 ?
C10 C11 C12 129.0(3) . 13_655 ?
C10 C11 C12 129.0(3) 14 13_655 ?
C11 C11 C12 86.3(3) 6_656 13_655 ?
C12 C11 C12 55.5(2) . 13_655 ?
C10 C11 C12 87.1(2) 3_655 13_655 ?
C13 C12 C11 120.3(4) . . ?
C13 C12 C12 74.54(19) . 13_655 ?
C11 C12 C12 74.43(11) . 13_655 ?
C13 C12 C11 106.7(3) . 13_655 ?
C11 C12 C11 24.40(19) . 13_655 ?
C12 C12 C11 50.03(17) 13_655 13_655 ?
C13 C12 C13 24.6(3) . 13_655 ?
C11 C12 C13 106.6(3) . 13_655 ?
C12 C12 C13 50.0(2) 13_655 13_655 ?
C11 C12 C13 87.18(19) 13_655 13_655 ?
C13 C13 C13 89.999(3) 13_655 11_556 ?
C13 C13 C12 105.46(19) 13_655 . ?
C13 C13 C12 114.8(2) 11_556 . ?
C13 C13 C13 57.2(4) 13_655 6_656 ?
C13 C13 C13 32.8(4) 11_556 6_656 ?
C12 C13 C13 119.8(2) . 6_656 ?
C13 C13 C12 50.0(2) 13_655 13_655 ?
C13 C13 C12 109.49(19) 11_556 13_655 ?
C12 C13 C12 55.5(2) . 13_655 ?
C13 C13 C12 86.1(4) 6_656 13_655 ?
F2A C8A F1A 104.0(11) . . ?
F2A C8A F3A 101.5(11) . . ?
F1A C8A F3A 101.8(11) . . ?
F2A C8A C6 116.8(10) . . ?
F1A C8A C6 116.0(10) . . ?
F3A C8A C6 114.6(9) . . ?
O4 O4 C9 66(4) 14 . ?
O4 O4 C9 66(4) 14 14 ?
C9 O4 C9 0(2) . 14 ?

_refine_diff_density_max         2.003
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.162



