# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_P21n_a
_database_code_depnum_ccdc_archive 'CCDC 2529884'
loop_
_audit_author_name
_audit_author_address
'Konstantin Kloiber'
;Albert Ludwigs University Freiburg im Breisgau
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C22 H2 Al F41 O5 Xe'
_chemical_formula_moiety         'C16 Al F36 O4, C6 F5 Xe, H2 O'
_chemical_formula_weight         1283.52
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.541(3)
_cell_length_b                   20.426(6)
_cell_length_c                   17.295(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.644(10)
_cell_angle_gamma                90
_cell_volume                     3690.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.1895
_cell_measurement_theta_max      26.321
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Crystallized by cooling a solution in DCM at -78°C'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            117085
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7580
_reflns_number_gt                6367
_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       
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0643P)²+4.8719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         7580
_refine_ls_number_parameters     641
_refine_ls_number_restraints     3093
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 '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'

_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_
_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
Xe1 Xe 0.61042(2) 0.39347(2) 0.20207(2) 0.02648(9) Uani 1 1 d . . . . .
Al1 Al 0.57828(9) 0.31347(5) 0.81078(6) 0.0187(2) Uani 1 1 d . . . . .
O1_1 O 0.4337(2) 0.29377(12) 0.84169(15) 0.0269(5) Uani 1 1 d D U . A 1
C1_1 C 0.3086(3) 0.30806(15) 0.84214(19) 0.0239(7) Uani 1 1 d D U . A 1
C2_1 C 0.2533(3) 0.25582(17) 0.8941(2) 0.0299(7) Uani 1 1 d D U . A 1
F1_1 F 0.2372(2) 0.19878(10) 0.85581(14) 0.0376(5) Uani 1 1 d D U . A 1
F2_1 F 0.1412(2) 0.27284(12) 0.91530(15) 0.0432(6) Uani 1 1 d D U . A 1
F3_1 F 0.3333(2) 0.24420(11) 0.95853(12) 0.0362(5) Uani 1 1 d D U . A 1
C3_1 C 0.2934(3) 0.37701(17) 0.8782(2) 0.0284(7) Uani 1 1 d D U . A 1
F4_1 F 0.3656(2) 0.42068(10) 0.84735(14) 0.0357(5) Uani 1 1 d D U . A 1
F5_1 F 0.3304(2) 0.37629(11) 0.95471(14) 0.0398(5) Uani 1 1 d D U . A 1
F6_1 F 0.1730(2) 0.39818(11) 0.86596(16) 0.0387(6) Uani 1 1 d D U . A 1
C4_1 C 0.2322(4) 0.30557(18) 0.7590(2) 0.0337(8) Uani 1 1 d D U . A 1
F7_1 F 0.2512(2) 0.36033(12) 0.71927(14) 0.0410(5) Uani 1 1 d D U . A 1
F8_1 F 0.1067(2) 0.29864(13) 0.75955(15) 0.0456(6) Uani 1 1 d D U . A 1
F9_1 F 0.2712(2) 0.25576(12) 0.71854(13) 0.0409(5) Uani 1 1 d D U . A 1
O1_2 O 0.5472(2) 0.33799(12) 0.71507(13) 0.0263(5) Uani 1 1 d D U . B 1
C1_2 C 0.5897(3) 0.37175(16) 0.65604(18) 0.0237(7) Uani 1 1 d D U . B 1
C2_2 C 0.4885(4) 0.36374(19) 0.5829(2) 0.0350(8) Uani 1 1 d D U . B 1
F1_2 F 0.3856(2) 0.40054(13) 0.58903(15) 0.0458(6) Uani 1 1 d D U . B 1
F2_2 F 0.5339(3) 0.38157(14) 0.51781(14) 0.0515(7) Uani 1 1 d D U . B 1
F3_2 F 0.4493(3) 0.30236(12) 0.57501(14) 0.0482(6) Uani 1 1 d D U . B 1
C3_2 C 0.7202(4) 0.34468(17) 0.6373(2) 0.0323(8) Uani 1 1 d D U . B 1
F4_2 F 0.7987(2) 0.33419(12) 0.70367(14) 0.0383(5) Uani 1 1 d D U . B 1
F5_2 F 0.7056(3) 0.28725(11) 0.60027(15) 0.0460(6) Uani 1 1 d D U . B 1
F6_2 F 0.7792(2) 0.38535(11) 0.59371(15) 0.0404(6) Uani 1 1 d D U . B 1
C4_2 C 0.6045(3) 0.44554(17) 0.6756(2) 0.0273(7) Uani 1 1 d D U . B 1
F7_2 F 0.7129(2) 0.45751(10) 0.72265(13) 0.0337(5) Uani 1 1 d D U . B 1
F8_2 F 0.6036(2) 0.48307(10) 0.61278(13) 0.0366(5) Uani 1 1 d D U . B 1
F9_2 F 0.5099(2) 0.46577(10) 0.71377(13) 0.0345(5) Uani 1 1 d D U . B 1
O1_3 O 0.6564(2) 0.37563(12) 0.86500(14) 0.0258(5) Uani 1 1 d D U . C 1
C1_3 C 0.7364(3) 0.39441(15) 0.92903(19) 0.0213(6) Uani 1 1 d D U . C 1
C2_3 C 0.7553(4) 0.33900(18) 0.9910(2) 0.0311(8) Uani 1 1 d D U . C 1
F1_3 F 0.8360(2) 0.29391(11) 0.97172(14) 0.0415(6) Uani 1 1 d D U . C 1
F2_3 F 0.7992(2) 0.36074(12) 1.06242(12) 0.0426(6) Uani 1 1 d D U . C 1
F3_3 F 0.6435(2) 0.30881(12) 0.99564(14) 0.0420(6) Uani 1 1 d D U . C 1
C3_3 C 0.6776(4) 0.45487(18) 0.9647(2) 0.0326(8) Uani 1 1 d D U . C 1
F4_3 F 0.6284(2) 0.49642(11) 0.90987(13) 0.0402(6) Uani 1 1 d D U . C 1
F5_3 F 0.5816(2) 0.43660(13) 1.00386(14) 0.0452(6) Uani 1 1 d D U . C 1
F6_3 F 0.7618(3) 0.48713(12) 1.01516(15) 0.0480(6) Uani 1 1 d D U . C 1
C4_3 C 0.8686(4) 0.4129(2) 0.9057(2) 0.0365(8) Uani 1 1 d D U . C 1
F7_3 F 0.8643(3) 0.47094(13) 0.87064(15) 0.0516(7) Uani 1 1 d D U . C 1
F8_3 F 0.9590(2) 0.41580(15) 0.96767(15) 0.0493(6) Uani 1 1 d D U . C 1
F9_3 F 0.9050(2) 0.36898(15) 0.85656(14) 0.0470(6) Uani 1 1 d D U . C 1
O1_4 O 0.6704(2) 0.24373(11) 0.82258(14) 0.0262(5) Uani 1 1 d D U . D 1
C1_4 C 0.6806(3) 0.17832(15) 0.81411(19) 0.0231(7) Uani 1 1 d D U . D 1
C2_4 C 0.8247(3) 0.16202(17) 0.8185(2) 0.0286(7) Uani 1 1 d D U . D 1
F1_4 F 0.8832(2) 0.16656(13) 0.89097(14) 0.0449(6) Uani 1 1 d D U . D 1
F2_4 F 0.8462(2) 0.10206(10) 0.79180(15) 0.0383(5) Uani 1 1 d D U . D 1
F3_4 F 0.8839(2) 0.20383(11) 0.77581(14) 0.0363(5) Uani 1 1 d D U . D 1
C3_4 C 0.6115(4) 0.15440(17) 0.7340(2) 0.0315(8) Uani 1 1 d D U . D 1
F4_4 F 0.4963(2) 0.18197(12) 0.71861(16) 0.0474(6) Uani 1 1 d D U . D 1
F5_4 F 0.6765(3) 0.17095(12) 0.67601(13) 0.0433(6) Uani 1 1 d D U . D 1
F6_4 F 0.5956(2) 0.08963(10) 0.73123(15) 0.0366(5) Uani 1 1 d D U . D 1
C4_4 C 0.6240(4) 0.14185(17) 0.8802(2) 0.0336(8) Uani 1 1 d D U . D 1
F7_4 F 0.4959(2) 0.14095(12) 0.86667(16) 0.0456(6) Uani 1 1 d D U . D 1
F8_4 F 0.6616(3) 0.07931(11) 0.88679(15) 0.0444(6) Uani 1 1 d D U . D 1
F9_4 F 0.6568(3) 0.17058(13) 0.94828(14) 0.0501(7) Uani 1 1 d D U . D 1
F1_5 F 0.61275(19) 0.42077(10) 0.38062(12) 0.0291(4) Uani 1 1 d D U . E 1
F2_5 F 0.7735(2) 0.49287(10) 0.48343(11) 0.0334(5) Uani 1 1 d D U . E 1
F3_5 F 0.9743(2) 0.55539(11) 0.43422(13) 0.0375(5) Uani 1 1 d D U . E 1
F4_5 F 1.0182(2) 0.54657(11) 0.28380(14) 0.0368(5) Uani 1 1 d D U . E 1
F5_5 F 0.8591(2) 0.47247(10) 0.18108(12) 0.0301(4) Uani 1 1 d D U . E 1
C1_5 C 0.7366(3) 0.44742(16) 0.28131(19) 0.0239(7) Uani 1 1 d D U . E 1
C2_5 C 0.7133(3) 0.45097(16) 0.35781(19) 0.0242(7) Uani 1 1 d D U . E 1
C3_5 C 0.7947(3) 0.48769(16) 0.40964(19) 0.0249(7) Uani 1 1 d D U . E 1
C4_5 C 0.8972(3) 0.51950(16) 0.3839(2) 0.0276(7) Uani 1 1 d D U . E 1
C5_5 C 0.9198(3) 0.51504(17) 0.3071(2) 0.0281(7) Uani 1 1 d D U . E 1
C6_5 C 0.8389(3) 0.47810(16) 0.25525(19) 0.0249(7) Uani 1 1 d D U . E 1
O1_6 O 0.4497(3) 0.31958(18) 0.11174(17) 0.0484(8) Uani 1 1 d D . . F 1
H1_6 H 0.375(2) 0.2956(19) 0.1205(19) 0.12(3) Uiso 1 1 d D . . G 1
H2_6 H 0.456(3) 0.313(3) 0.0575(7) 0.11(3) Uiso 1 1 d D . . H 1


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
Xe1 C1_5 2.092(3) . ?
Xe1 O1_6 2.624(3) . ?
Al1 O1_2 1.719(3) . ?
Al1 O1_4 1.721(2) . ?
Al1 O1_3 1.722(3) . ?
Al1 O1_1 1.728(3) . ?
O1_1 C1_1 1.352(4) . ?
C1_1 C4_1 1.553(5) . ?
C1_1 C2_1 1.557(4) . ?
C1_1 C3_1 1.557(4) . ?
C2_1 F3_1 1.327(4) . ?
C2_1 F2_1 1.329(4) . ?
C2_1 F1_1 1.339(4) . ?
C3_1 F5_1 1.328(4) . ?
C3_1 F4_1 1.330(4) . ?
C3_1 F6_1 1.331(4) . ?
C4_1 F9_1 1.330(4) . ?
C4_1 F8_1 1.331(4) . ?
C4_1 F7_1 1.341(4) . ?
O1_2 C1_2 1.357(4) . ?
C1_2 C4_2 1.548(4) . ?
C1_2 C2_2 1.552(5) . ?
C1_2 C3_2 1.556(5) . ?
C2_2 F3_2 1.321(4) . ?
C2_2 F2_2 1.331(4) . ?
C2_2 F1_2 1.335(5) . ?
C3_2 F6_2 1.331(4) . ?
C3_2 F5_2 1.336(4) . ?
C3_2 F4_2 1.339(4) . ?
C4_2 F8_2 1.329(4) . ?
C4_2 F9_2 1.332(4) . ?
C4_2 F7_2 1.334(4) . ?
O1_3 C1_3 1.355(4) . ?
C1_3 C3_3 1.547(4) . ?
C1_3 C4_3 1.548(5) . ?
C1_3 C2_3 1.553(5) . ?
C2_3 F1_3 1.326(4) . ?
C2_3 F2_3 1.337(4) . ?
C2_3 F3_3 1.342(4) . ?
C3_3 F4_3 1.326(4) . ?
C3_3 F6_3 1.333(4) . ?
C3_3 F5_3 1.343(5) . ?
C4_3 F9_3 1.326(5) . ?
C4_3 F7_3 1.329(5) . ?
C4_3 F8_3 1.338(4) . ?
O1_4 C1_4 1.350(4) . ?
C1_4 C2_4 1.546(4) . ?
C1_4 C4_4 1.549(5) . ?
C1_4 C3_4 1.555(5) . ?
C2_4 F1_4 1.324(4) . ?
C2_4 F3_4 1.337(4) . ?
C2_4 F2_4 1.339(4) . ?
C3_4 F5_4 1.332(4) . ?
C3_4 F4_4 1.333(4) . ?
C3_4 F6_4 1.334(4) . ?
C4_4 F9_4 1.320(4) . ?
C4_4 F8_4 1.338(4) . ?
C4_4 F7_4 1.339(5) . ?
F1_5 C2_5 1.330(4) . ?
F2_5 C3_5 1.329(4) . ?
F3_5 C4_5 1.329(4) . ?
F4_5 C5_5 1.328(4) . ?
F5_5 C6_5 1.333(4) . ?
C1_5 C6_5 1.374(5) . ?
C1_5 C2_5 1.379(4) . ?
C2_5 C3_5 1.378(5) . ?
C3_5 C4_5 1.384(5) . ?
C4_5 C5_5 1.383(5) . ?
C5_5 C6_5 1.377(5) . ?
O1_6 H1_6 0.9583(11) . ?
O1_6 H2_6 0.9583(11) . ?

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
C1_5 Xe1 O1_6 175.49(12) . . ?
O1_2 Al1 O1_4 112.82(13) . . ?
O1_2 Al1 O1_3 109.01(13) . . ?
O1_4 Al1 O1_3 108.94(13) . . ?
O1_2 Al1 O1_1 107.63(13) . . ?
O1_4 Al1 O1_1 106.11(13) . . ?
O1_3 Al1 O1_1 112.38(13) . . ?
C1_1 O1_1 Al1 148.5(2) . . ?
O1_1 C1_1 C4_1 111.9(3) . . ?
O1_1 C1_1 C2_1 107.2(3) . . ?
C4_1 C1_1 C2_1 108.9(3) . . ?
O1_1 C1_1 C3_1 110.5(3) . . ?
C4_1 C1_1 C3_1 109.4(3) . . ?
C2_1 C1_1 C3_1 108.8(3) . . ?
F3_1 C2_1 F2_1 107.7(3) . . ?
F3_1 C2_1 F1_1 106.5(3) . . ?
F2_1 C2_1 F1_1 107.8(3) . . ?
F3_1 C2_1 C1_1 111.2(3) . . ?
F2_1 C2_1 C1_1 113.3(3) . . ?
F1_1 C2_1 C1_1 110.1(3) . . ?
F5_1 C3_1 F4_1 107.4(3) . . ?
F5_1 C3_1 F6_1 108.0(3) . . ?
F4_1 C3_1 F6_1 107.6(3) . . ?
F5_1 C3_1 C1_1 110.9(3) . . ?
F4_1 C3_1 C1_1 110.5(3) . . ?
F6_1 C3_1 C1_1 112.1(3) . . ?
F9_1 C4_1 F8_1 107.4(3) . . ?
F9_1 C4_1 F7_1 106.9(3) . . ?
F8_1 C4_1 F7_1 108.0(3) . . ?
F9_1 C4_1 C1_1 110.7(3) . . ?
F8_1 C4_1 C1_1 112.9(3) . . ?
F7_1 C4_1 C1_1 110.6(3) . . ?
C1_2 O1_2 Al1 146.4(2) . . ?
O1_2 C1_2 C4_2 111.3(3) . . ?
O1_2 C1_2 C2_2 107.5(3) . . ?
C4_2 C1_2 C2_2 108.6(3) . . ?
O1_2 C1_2 C3_2 111.4(3) . . ?
C4_2 C1_2 C3_2 109.0(3) . . ?
C2_2 C1_2 C3_2 108.9(3) . . ?
F3_2 C2_2 F2_2 108.4(3) . . ?
F3_2 C2_2 F1_2 107.2(3) . . ?
F2_2 C2_2 F1_2 107.5(3) . . ?
F3_2 C2_2 C1_2 110.8(3) . . ?
F2_2 C2_2 C1_2 112.0(3) . . ?
F1_2 C2_2 C1_2 110.7(3) . . ?
F6_2 C3_2 F5_2 108.0(3) . . ?
F6_2 C3_2 F4_2 107.7(3) . . ?
F5_2 C3_2 F4_2 106.8(3) . . ?
F6_2 C3_2 C1_2 112.9(3) . . ?
F5_2 C3_2 C1_2 111.3(3) . . ?
F4_2 C3_2 C1_2 110.0(3) . . ?
F8_2 C4_2 F9_2 107.6(3) . . ?
F8_2 C4_2 F7_2 107.7(3) . . ?
F9_2 C4_2 F7_2 106.2(3) . . ?
F8_2 C4_2 C1_2 113.1(3) . . ?
F9_2 C4_2 C1_2 110.5(3) . . ?
F7_2 C4_2 C1_2 111.4(3) . . ?
C1_3 O1_3 Al1 148.7(2) . . ?
O1_3 C1_3 C3_3 108.2(3) . . ?
O1_3 C1_3 C4_3 109.9(3) . . ?
C3_3 C1_3 C4_3 109.4(3) . . ?
O1_3 C1_3 C2_3 111.5(3) . . ?
C3_3 C1_3 C2_3 109.1(3) . . ?
C4_3 C1_3 C2_3 108.7(3) . . ?
F1_3 C2_3 F2_3 107.9(3) . . ?
F1_3 C2_3 F3_3 107.1(3) . . ?
F2_3 C2_3 F3_3 107.2(3) . . ?
F1_3 C2_3 C1_3 111.1(3) . . ?
F2_3 C2_3 C1_3 113.1(3) . . ?
F3_3 C2_3 C1_3 110.1(3) . . ?
F4_3 C3_3 F6_3 108.3(3) . . ?
F4_3 C3_3 F5_3 106.8(3) . . ?
F6_3 C3_3 F5_3 106.7(3) . . ?
F4_3 C3_3 C1_3 111.4(3) . . ?
F6_3 C3_3 C1_3 112.9(3) . . ?
F5_3 C3_3 C1_3 110.4(3) . . ?
F9_3 C4_3 F7_3 107.9(3) . . ?
F9_3 C4_3 F8_3 107.9(3) . . ?
F7_3 C4_3 F8_3 107.6(3) . . ?
F9_3 C4_3 C1_3 110.4(3) . . ?
F7_3 C4_3 C1_3 111.0(3) . . ?
F8_3 C4_3 C1_3 111.8(3) . . ?
C1_4 O1_4 Al1 149.2(2) . . ?
O1_4 C1_4 C2_4 107.5(3) . . ?
O1_4 C1_4 C4_4 110.6(3) . . ?
C2_4 C1_4 C4_4 109.4(3) . . ?
O1_4 C1_4 C3_4 111.9(3) . . ?
C2_4 C1_4 C3_4 108.5(3) . . ?
C4_4 C1_4 C3_4 109.0(3) . . ?
F1_4 C2_4 F3_4 106.6(3) . . ?
F1_4 C2_4 F2_4 108.2(3) . . ?
F3_4 C2_4 F2_4 106.3(3) . . ?
F1_4 C2_4 C1_4 111.3(3) . . ?
F3_4 C2_4 C1_4 111.3(3) . . ?
F2_4 C2_4 C1_4 113.0(3) . . ?
F5_4 C3_4 F4_4 106.8(3) . . ?
F5_4 C3_4 F6_4 107.4(3) . . ?
F4_4 C3_4 F6_4 107.7(3) . . ?
F5_4 C3_4 C1_4 111.4(3) . . ?
F4_4 C3_4 C1_4 110.6(3) . . ?
F6_4 C3_4 C1_4 112.7(3) . . ?
F9_4 C4_4 F8_4 108.0(3) . . ?
F9_4 C4_4 F7_4 107.5(3) . . ?
F8_4 C4_4 F7_4 106.4(3) . . ?
F9_4 C4_4 C1_4 111.3(3) . . ?
F8_4 C4_4 C1_4 112.5(3) . . ?
F7_4 C4_4 C1_4 110.8(3) . . ?
C6_5 C1_5 C2_5 122.6(3) . . ?
C6_5 C1_5 Xe1 118.9(2) . . ?
C2_5 C1_5 Xe1 118.5(2) . . ?
F1_5 C2_5 C3_5 120.8(3) . . ?
F1_5 C2_5 C1_5 120.7(3) . . ?
C3_5 C2_5 C1_5 118.5(3) . . ?
F2_5 C3_5 C2_5 119.9(3) . . ?
F2_5 C3_5 C4_5 120.7(3) . . ?
C2_5 C3_5 C4_5 119.4(3) . . ?
F3_5 C4_5 C5_5 119.8(3) . . ?
F3_5 C4_5 C3_5 118.9(3) . . ?
C5_5 C4_5 C3_5 121.3(3) . . ?
F4_5 C5_5 C6_5 120.6(3) . . ?
F4_5 C5_5 C4_5 120.0(3) . . ?
C6_5 C5_5 C4_5 119.4(3) . . ?
F5_5 C6_5 C1_5 120.6(3) . . ?
F5_5 C6_5 C5_5 120.6(3) . . ?
C1_5 C6_5 C5_5 118.8(3) . . ?
Xe1 O1_6 H1_6 133(2) . . ?
Xe1 O1_6 H2_6 123(2) . . ?
H1_6 O1_6 H2_6 104.45(15) . . ?

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
O1_2 Al1 O1_1 C1_1 -40.8(5) . . . . ?
O1_4 Al1 O1_1 C1_1 -161.9(4) . . . . ?
O1_3 Al1 O1_1 C1_1 79.2(5) . . . . ?
Al1 O1_1 C1_1 C4_1 62.0(5) . . . . ?
Al1 O1_1 C1_1 C2_1 -178.6(3) . . . . ?
Al1 O1_1 C1_1 C3_1 -60.2(5) . . . . ?
O1_1 C1_1 C2_1 F3_1 42.9(4) . . . . ?
C4_1 C1_1 C2_1 F3_1 164.2(3) . . . . ?
C3_1 C1_1 C2_1 F3_1 -76.6(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 164.3(3) . . . . ?
C4_1 C1_1 C2_1 F2_1 -74.4(4) . . . . ?
C3_1 C1_1 C2_1 F2_1 44.8(4) . . . . ?
O1_1 C1_1 C2_1 F1_1 -74.9(3) . . . . ?
C4_1 C1_1 C2_1 F1_1 46.4(4) . . . . ?
C3_1 C1_1 C2_1 F1_1 165.6(3) . . . . ?
O1_1 C1_1 C3_1 F5_1 -71.4(4) . . . . ?
C4_1 C1_1 C3_1 F5_1 164.9(3) . . . . ?
C2_1 C1_1 C3_1 F5_1 46.0(4) . . . . ?
O1_1 C1_1 C3_1 F4_1 47.6(4) . . . . ?
C4_1 C1_1 C3_1 F4_1 -76.0(3) . . . . ?
C2_1 C1_1 C3_1 F4_1 165.1(3) . . . . ?
O1_1 C1_1 C3_1 F6_1 167.7(3) . . . . ?
C4_1 C1_1 C3_1 F6_1 44.0(4) . . . . ?
C2_1 C1_1 C3_1 F6_1 -74.9(4) . . . . ?
O1_1 C1_1 C4_1 F9_1 39.4(4) . . . . ?
C2_1 C1_1 C4_1 F9_1 -78.9(3) . . . . ?
C3_1 C1_1 C4_1 F9_1 162.2(3) . . . . ?
O1_1 C1_1 C4_1 F8_1 159.9(3) . . . . ?
C2_1 C1_1 C4_1 F8_1 41.6(4) . . . . ?
C3_1 C1_1 C4_1 F8_1 -77.3(4) . . . . ?
O1_1 C1_1 C4_1 F7_1 -78.9(4) . . . . ?
C2_1 C1_1 C4_1 F7_1 162.7(3) . . . . ?
C3_1 C1_1 C4_1 F7_1 43.9(4) . . . . ?
O1_4 Al1 O1_2 C1_2 -84.3(4) . . . . ?
O1_3 Al1 O1_2 C1_2 36.9(4) . . . . ?
O1_1 Al1 O1_2 C1_2 159.0(4) . . . . ?
Al1 O1_2 C1_2 C4_2 -63.4(5) . . . . ?
Al1 O1_2 C1_2 C2_2 177.8(3) . . . . ?
Al1 O1_2 C1_2 C3_2 58.6(5) . . . . ?
O1_2 C1_2 C2_2 F3_2 -44.0(4) . . . . ?
C4_2 C1_2 C2_2 F3_2 -164.5(3) . . . . ?
C3_2 C1_2 C2_2 F3_2 76.9(4) . . . . ?
O1_2 C1_2 C2_2 F2_2 -165.2(3) . . . . ?
C4_2 C1_2 C2_2 F2_2 74.3(4) . . . . ?
C3_2 C1_2 C2_2 F2_2 -44.3(4) . . . . ?
O1_2 C1_2 C2_2 F1_2 74.9(4) . . . . ?
C4_2 C1_2 C2_2 F1_2 -45.7(4) . . . . ?
C3_2 C1_2 C2_2 F1_2 -164.3(3) . . . . ?
O1_2 C1_2 C3_2 F6_2 -164.9(3) . . . . ?
C4_2 C1_2 C3_2 F6_2 -41.7(4) . . . . ?
C2_2 C1_2 C3_2 F6_2 76.7(4) . . . . ?
O1_2 C1_2 C3_2 F5_2 73.5(4) . . . . ?
C4_2 C1_2 C3_2 F5_2 -163.2(3) . . . . ?
C2_2 C1_2 C3_2 F5_2 -44.9(4) . . . . ?
O1_2 C1_2 C3_2 F4_2 -44.7(4) . . . . ?
C4_2 C1_2 C3_2 F4_2 78.6(3) . . . . ?
C2_2 C1_2 C3_2 F4_2 -163.0(3) . . . . ?
O1_2 C1_2 C4_2 F8_2 -158.8(3) . . . . ?
C2_2 C1_2 C4_2 F8_2 -40.7(4) . . . . ?
C3_2 C1_2 C4_2 F8_2 77.9(3) . . . . ?
O1_2 C1_2 C4_2 F9_2 -38.1(4) . . . . ?
C2_2 C1_2 C4_2 F9_2 80.0(3) . . . . ?
C3_2 C1_2 C4_2 F9_2 -161.5(3) . . . . ?
O1_2 C1_2 C4_2 F7_2 79.6(3) . . . . ?
C2_2 C1_2 C4_2 F7_2 -162.3(3) . . . . ?
C3_2 C1_2 C4_2 F7_2 -43.7(4) . . . . ?
O1_2 Al1 O1_3 C1_3 -154.8(4) . . . . ?
O1_4 Al1 O1_3 C1_3 -31.3(5) . . . . ?
O1_1 Al1 O1_3 C1_3 86.0(5) . . . . ?
Al1 O1_3 C1_3 C3_3 -135.3(4) . . . . ?
Al1 O1_3 C1_3 C4_3 105.3(4) . . . . ?
Al1 O1_3 C1_3 C2_3 -15.2(6) . . . . ?
O1_3 C1_3 C2_3 F1_3 77.8(4) . . . . ?
C3_3 C1_3 C2_3 F1_3 -162.7(3) . . . . ?
C4_3 C1_3 C2_3 F1_3 -43.4(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 -160.6(3) . . . . ?
C3_3 C1_3 C2_3 F2_3 -41.1(4) . . . . ?
C4_3 C1_3 C2_3 F2_3 78.2(4) . . . . ?
O1_3 C1_3 C2_3 F3_3 -40.7(4) . . . . ?
C3_3 C1_3 C2_3 F3_3 78.8(3) . . . . ?
C4_3 C1_3 C2_3 F3_3 -161.9(3) . . . . ?
O1_3 C1_3 C3_3 F4_3 -41.8(4) . . . . ?
C4_3 C1_3 C3_3 F4_3 77.9(4) . . . . ?
C2_3 C1_3 C3_3 F4_3 -163.3(3) . . . . ?
O1_3 C1_3 C3_3 F6_3 -163.9(3) . . . . ?
C4_3 C1_3 C3_3 F6_3 -44.3(4) . . . . ?
C2_3 C1_3 C3_3 F6_3 74.6(4) . . . . ?
O1_3 C1_3 C3_3 F5_3 76.7(3) . . . . ?
C4_3 C1_3 C3_3 F5_3 -163.6(3) . . . . ?
C2_3 C1_3 C3_3 F5_3 -44.8(4) . . . . ?
O1_3 C1_3 C4_3 F9_3 -44.2(4) . . . . ?
C3_3 C1_3 C4_3 F9_3 -162.9(3) . . . . ?
C2_3 C1_3 C4_3 F9_3 78.0(4) . . . . ?
O1_3 C1_3 C4_3 F7_3 75.4(4) . . . . ?
C3_3 C1_3 C4_3 F7_3 -43.3(4) . . . . ?
C2_3 C1_3 C4_3 F7_3 -162.4(3) . . . . ?
O1_3 C1_3 C4_3 F8_3 -164.4(3) . . . . ?
C3_3 C1_3 C4_3 F8_3 76.9(4) . . . . ?
C2_3 C1_3 C4_3 F8_3 -42.2(4) . . . . ?
O1_2 Al1 O1_4 C1_4 -72.6(5) . . . . ?
O1_3 Al1 O1_4 C1_4 166.2(4) . . . . ?
O1_1 Al1 O1_4 C1_4 45.0(5) . . . . ?
Al1 O1_4 C1_4 C2_4 160.6(4) . . . . ?
Al1 O1_4 C1_4 C4_4 -80.0(5) . . . . ?
Al1 O1_4 C1_4 C3_4 41.6(6) . . . . ?
O1_4 C1_4 C2_4 F1_4 73.9(3) . . . . ?
C4_4 C1_4 C2_4 F1_4 -46.2(4) . . . . ?
C3_4 C1_4 C2_4 F1_4 -165.0(3) . . . . ?
O1_4 C1_4 C2_4 F3_4 -44.8(4) . . . . ?
C4_4 C1_4 C2_4 F3_4 -164.9(3) . . . . ?
C3_4 C1_4 C2_4 F3_4 76.3(3) . . . . ?
O1_4 C1_4 C2_4 F2_4 -164.2(3) . . . . ?
C4_4 C1_4 C2_4 F2_4 75.7(4) . . . . ?
C3_4 C1_4 C2_4 F2_4 -43.1(4) . . . . ?
O1_4 C1_4 C3_4 F5_4 73.3(4) . . . . ?
C2_4 C1_4 C3_4 F5_4 -45.1(4) . . . . ?
C4_4 C1_4 C3_4 F5_4 -164.1(3) . . . . ?
O1_4 C1_4 C3_4 F4_4 -45.3(4) . . . . ?
C2_4 C1_4 C3_4 F4_4 -163.6(3) . . . . ?
C4_4 C1_4 C3_4 F4_4 77.3(4) . . . . ?
O1_4 C1_4 C3_4 F6_4 -165.9(3) . . . . ?
C2_4 C1_4 C3_4 F6_4 75.7(4) . . . . ?
C4_4 C1_4 C3_4 F6_4 -43.3(4) . . . . ?
O1_4 C1_4 C4_4 F9_4 -41.9(4) . . . . ?
C2_4 C1_4 C4_4 F9_4 76.3(4) . . . . ?
C3_4 C1_4 C4_4 F9_4 -165.2(3) . . . . ?
O1_4 C1_4 C4_4 F8_4 -163.3(3) . . . . ?
C2_4 C1_4 C4_4 F8_4 -45.1(4) . . . . ?
C3_4 C1_4 C4_4 F8_4 73.3(4) . . . . ?
O1_4 C1_4 C4_4 F7_4 77.7(4) . . . . ?
C2_4 C1_4 C4_4 F7_4 -164.1(3) . . . . ?
C3_4 C1_4 C4_4 F7_4 -45.6(4) . . . . ?
C6_5 C1_5 C2_5 F1_5 179.7(3) . . . . ?
Xe1 C1_5 C2_5 F1_5 0.0(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.1(5) . . . . ?
Xe1 C1_5 C2_5 C3_5 -178.6(2) . . . . ?
F1_5 C2_5 C3_5 F2_5 0.4(5) . . . . ?
C1_5 C2_5 C3_5 F2_5 178.9(3) . . . . ?
F1_5 C2_5 C3_5 C4_5 -178.9(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.3(5) . . . . ?
F2_5 C3_5 C4_5 F3_5 0.0(5) . . . . ?
C2_5 C3_5 C4_5 F3_5 179.2(3) . . . . ?
F2_5 C3_5 C4_5 C5_5 -179.4(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.2(5) . . . . ?
F3_5 C4_5 C5_5 F4_5 0.0(5) . . . . ?
C3_5 C4_5 C5_5 F4_5 179.4(3) . . . . ?
F3_5 C4_5 C5_5 C6_5 -179.6(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.2(5) . . . . ?
C2_5 C1_5 C6_5 F5_5 178.9(3) . . . . ?
Xe1 C1_5 C6_5 F5_5 -1.4(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.5(5) . . . . ?
Xe1 C1_5 C6_5 C5_5 178.2(2) . . . . ?
F4_5 C5_5 C6_5 F5_5 1.1(5) . . . . ?
C4_5 C5_5 C6_5 F5_5 -179.4(3) . . . . ?
F4_5 C5_5 C6_5 C1_5 -178.6(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.0(5) . . . . ?

####################################################################### 
# 
# 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_pbca_a
_database_code_depnum_ccdc_archive 'CCDC 2529885'
loop_
_audit_author_name
_audit_author_address
'Konstantin Kloiber'
;Albert Ludwigs University Freiburg im Breisgau
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C18 Al F33 O3 Xe'
_chemical_formula_moiety         'C12 Al F28 O3, C6 F5 Xe'
_chemical_formula_weight         1049.46
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.8570(18)
_cell_length_b                   17.785(4)
_cell_length_c                   18.0695(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5738.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9668
_cell_measurement_theta_min      2.2905
_cell_measurement_theta_max      28.2085
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'slow cooling of a saturated DCM solution'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            201923
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7143
_reflns_number_gt                6443
_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       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0208P)²+5.1217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         7143
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1731
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Xe1 Xe 0.28882(2) 0.26621(2) 0.15616(2) 0.02318(4) Uani 1 1 d . . . . .
Al1 Al 0.40102(2) 0.39895(2) 0.27913(2) 0.01367(8) Uani 1 1 d . . . . .
F1 F 0.34226(5) 0.39233(6) 0.20546(5) 0.0240(2) Uani 1 1 d . . . . .
C1 C 0.23914(9) 0.16813(9) 0.11540(8) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.27589(9) 0.10021(10) 0.12298(9) 0.0230(3) Uani 1 1 d . . . . .
F2 F 0.34312(6) 0.09709(7) 0.15440(6) 0.0306(2) Uani 1 1 d . . . . .
F3 F 0.27459(6) -0.03068(6) 0.10524(6) 0.0318(2) Uani 1 1 d . . . . .
F4 F 0.13791(6) -0.02252(6) 0.04279(6) 0.0316(2) Uani 1 1 d . . . . .
F5 F 0.06690(5) 0.11115(6) 0.02881(6) 0.0294(2) Uani 1 1 d . . . . .
F6 F 0.13560(6) 0.23950(6) 0.07502(6) 0.0277(2) Uani 1 1 d . . . . .
C3 C 0.24124(10) 0.03561(10) 0.09793(9) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.17098(9) 0.03975(10) 0.06593(8) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.13482(9) 0.10811(10) 0.05854(8) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.16906(9) 0.17315(10) 0.08279(8) 0.0215(3) Uani 1 1 d . . . . .
O1_1 O 0.48990(6) 0.41582(6) 0.24769(6) 0.0202(2) Uani 1 1 d D U . . .
C1_1 C 0.54732(8) 0.39227(8) 0.20466(8) 0.0168(3) Uani 1 1 d D U . . .
C2_1 C 0.52042(9) 0.33388(9) 0.14646(8) 0.0207(3) Uani 1 1 d D U . . .
F1_1 F 0.47889(6) 0.36721(6) 0.09467(5) 0.0271(2) Uani 1 1 d D U . . .
F2_1 F 0.57666(6) 0.29802(6) 0.11336(6) 0.0265(2) Uani 1 1 d D U . . .
F3_1 F 0.47670(6) 0.28208(6) 0.17857(6) 0.0282(2) Uani 1 1 d D U . . .
C3_1 C 0.60786(10) 0.35659(10) 0.25487(9) 0.0270(3) Uani 1 1 d D U . . .
F4_1 F 0.61843(7) 0.39708(7) 0.31554(6) 0.0355(3) Uani 1 1 d D U . . .
F5_1 F 0.58736(8) 0.28770(6) 0.27646(6) 0.0380(3) Uani 1 1 d D U . . .
F6_1 F 0.67418(6) 0.35024(8) 0.22088(6) 0.0421(3) Uani 1 1 d D U . . .
C4_1 C 0.58074(9) 0.46168(9) 0.16418(9) 0.0235(3) Uani 1 1 d D U . . .
F7_1 F 0.61956(6) 0.50414(6) 0.21142(6) 0.0331(2) Uani 1 1 d D U . . .
F8_1 F 0.62699(6) 0.44213(6) 0.10932(6) 0.0317(2) Uani 1 1 d D U . . .
F9_1 F 0.52687(6) 0.50401(6) 0.13605(7) 0.0363(3) Uani 1 1 d D U . . .
O1_2 O 0.37717(6) 0.46775(6) 0.34135(6) 0.0177(2) Uani 1 1 d D U . . .
C1_2 C 0.38445(8) 0.54148(8) 0.35792(8) 0.0151(3) Uani 1 1 d D U . . .
C2_2 C 0.46825(9) 0.56436(9) 0.36721(9) 0.0225(3) Uani 1 1 d D U . . .
F1_2 F 0.50084(6) 0.57542(6) 0.30158(6) 0.0278(2) Uani 1 1 d D U . . .
F2_2 F 0.47602(6) 0.62806(6) 0.40592(6) 0.0335(2) Uani 1 1 d D U . . .
F3_2 F 0.50610(6) 0.51072(6) 0.40164(6) 0.0327(2) Uani 1 1 d D U . . .
C3_2 C 0.34293(9) 0.55542(9) 0.43231(9) 0.0222(3) Uani 1 1 d D U . . .
F4_2 F 0.27653(6) 0.52164(6) 0.43227(6) 0.0317(2) Uani 1 1 d D U . . .
F5_2 F 0.38240(6) 0.52726(6) 0.48827(5) 0.0330(2) Uani 1 1 d D U . . .
F6_2 F 0.33135(6) 0.62810(6) 0.44602(5) 0.0297(2) Uani 1 1 d D U . . .
C4_2 C 0.34914(9) 0.58946(9) 0.29551(8) 0.0201(3) Uani 1 1 d D U . . .
F7_2 F 0.27461(5) 0.58395(6) 0.29582(6) 0.0280(2) Uani 1 1 d D U . . .
F8_2 F 0.36646(6) 0.66209(5) 0.29983(6) 0.0281(2) Uani 1 1 d D U . . .
F9_2 F 0.37255(6) 0.56447(6) 0.22954(5) 0.0266(2) Uani 1 1 d D U . . .
O1_3 O 0.38733(7) 0.31270(6) 0.31978(6) 0.0219(2) Uani 1 1 d D U . . .
C1_3 C 0.38272(8) 0.27252(8) 0.38326(8) 0.0168(3) Uani 1 1 d D U . . .
C2_3 C 0.43208(9) 0.30579(9) 0.44608(9) 0.0237(3) Uani 1 1 d D U . . .
F1_3 F 0.39810(6) 0.36282(6) 0.47984(5) 0.0277(2) Uani 1 1 d D U . . .
F2_3 F 0.44802(8) 0.25481(6) 0.49745(7) 0.0430(3) Uani 1 1 d D U . . .
F3_3 F 0.49582(6) 0.33183(7) 0.41835(7) 0.0398(3) Uani 1 1 d D U . . .
C3_3 C 0.40886(10) 0.19096(9) 0.36505(9) 0.0237(3) Uani 1 1 d D U . . .
F4_3 F 0.37962(6) 0.16838(6) 0.30092(6) 0.0303(2) Uani 1 1 d D U . . .
F5_3 F 0.48287(6) 0.18890(6) 0.35748(7) 0.0367(3) Uani 1 1 d D U . . .
F6_3 F 0.38915(7) 0.14150(6) 0.41640(6) 0.0361(3) Uani 1 1 d D U . . .
C4_3 C 0.29979(9) 0.27136(9) 0.40862(9) 0.0220(3) Uani 1 1 d D U . . .
F7_3 F 0.25828(6) 0.23154(6) 0.36157(6) 0.0315(2) Uani 1 1 d D U . . .
F8_3 F 0.29122(7) 0.24053(6) 0.47590(6) 0.0343(3) Uani 1 1 d D U . . .
F9_3 F 0.27137(6) 0.34028(6) 0.41120(6) 0.0307(2) Uani 1 1 d D U . . .


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
Xe1 C1 2.0909(17) . ?
Xe1 F1 2.5953(11) . ?
Al1 F1 1.6991(10) . ?
Al1 O1_1 1.7123(12) . ?
Al1 O1_2 1.7154(11) . ?
Al1 O1_3 1.7182(12) . ?
C1 C2 1.382(2) . ?
C1 C6 1.386(2) . ?
C2 F2 1.3292(18) . ?
C2 C3 1.381(3) . ?
F3 C3 1.328(2) . ?
F4 C4 1.323(2) . ?
F5 C5 1.3277(18) . ?
F6 C6 1.3300(19) . ?
C3 C4 1.383(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.380(2) . ?
O1_1 C1_1 1.3533(18) . ?
C1_1 C3_1 1.547(2) . ?
C1_1 C4_1 1.554(2) . ?
C1_1 C2_1 1.554(2) . ?
C2_1 F2_1 1.3317(18) . ?
C2_1 F1_1 1.3330(19) . ?
C2_1 F3_1 1.3396(18) . ?
C3_1 F4_1 1.325(2) . ?
C3_1 F5_1 1.337(2) . ?
C3_1 F6_1 1.339(2) . ?
C4_1 F9_1 1.323(2) . ?
C4_1 F7_1 1.3340(19) . ?
C4_1 F8_1 1.3363(19) . ?
O1_2 C1_2 1.3514(18) . ?
C1_2 C4_2 1.548(2) . ?
C1_2 C3_2 1.555(2) . ?
C1_2 C2_2 1.560(2) . ?
C2_2 F3_2 1.3243(19) . ?
C2_2 F1_2 1.335(2) . ?
C2_2 F2_2 1.3387(18) . ?
C3_2 F4_2 1.329(2) . ?
C3_2 F5_2 1.3303(18) . ?
C3_2 F6_2 1.3323(19) . ?
C4_2 F8_2 1.3305(19) . ?
C4_2 F7_2 1.3344(18) . ?
C4_2 F9_2 1.3391(18) . ?
O1_3 C1_3 1.3540(18) . ?
C1_3 C4_3 1.550(2) . ?
C1_3 C2_3 1.554(2) . ?
C1_3 C3_3 1.559(2) . ?
C2_3 F3_3 1.327(2) . ?
C2_3 F2_3 1.3284(19) . ?
C2_3 F1_3 1.3301(19) . ?
C3_3 F6_3 1.3261(19) . ?
C3_3 F5_3 1.329(2) . ?
C3_3 F4_3 1.3329(19) . ?
C4_3 F9_3 1.328(2) . ?
C4_3 F7_3 1.3318(19) . ?
C4_3 F8_3 1.3423(19) . ?

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
C1 Xe1 F1 176.29(5) . . ?
F1 Al1 O1_1 108.95(6) . . ?
F1 Al1 O1_2 114.18(6) . . ?
O1_1 Al1 O1_2 108.82(6) . . ?
F1 Al1 O1_3 100.68(6) . . ?
O1_1 Al1 O1_3 115.48(6) . . ?
O1_2 Al1 O1_3 108.74(6) . . ?
Al1 F1 Xe1 123.77(5) . . ?
C2 C1 C6 121.82(16) . . ?
C2 C1 Xe1 119.53(12) . . ?
C6 C1 Xe1 118.63(12) . . ?
F2 C2 C3 120.67(16) . . ?
F2 C2 C1 120.52(16) . . ?
C3 C2 C1 118.81(15) . . ?
F3 C3 C2 120.34(16) . . ?
F3 C3 C4 119.72(16) . . ?
C2 C3 C4 119.94(16) . . ?
F4 C4 C5 119.80(15) . . ?
F4 C4 C3 119.50(16) . . ?
C5 C4 C3 120.70(16) . . ?
F5 C5 C6 119.95(16) . . ?
F5 C5 C4 120.09(15) . . ?
C6 C5 C4 119.96(15) . . ?
F6 C6 C5 120.74(14) . . ?
F6 C6 C1 120.50(15) . . ?
C5 C6 C1 118.76(15) . . ?
C1_1 O1_1 Al1 147.01(10) . . ?
O1_1 C1_1 C3_1 108.62(12) . . ?
O1_1 C1_1 C4_1 108.40(12) . . ?
C3_1 C1_1 C4_1 109.48(13) . . ?
O1_1 C1_1 C2_1 111.18(12) . . ?
C3_1 C1_1 C2_1 109.80(13) . . ?
C4_1 C1_1 C2_1 109.33(12) . . ?
F2_1 C2_1 F1_1 108.50(12) . . ?
F2_1 C2_1 F3_1 107.74(13) . . ?
F1_1 C2_1 F3_1 106.60(13) . . ?
F2_1 C2_1 C1_1 113.00(13) . . ?
F1_1 C2_1 C1_1 110.48(13) . . ?
F3_1 C2_1 C1_1 110.28(12) . . ?
F4_1 C3_1 F5_1 107.18(14) . . ?
F4_1 C3_1 F6_1 107.42(15) . . ?
F5_1 C3_1 F6_1 107.38(15) . . ?
F4_1 C3_1 C1_1 111.21(14) . . ?
F5_1 C3_1 C1_1 110.83(14) . . ?
F6_1 C3_1 C1_1 112.55(14) . . ?
F9_1 C4_1 F7_1 107.56(14) . . ?
F9_1 C4_1 F8_1 108.20(14) . . ?
F7_1 C4_1 F8_1 107.51(13) . . ?
F9_1 C4_1 C1_1 110.71(13) . . ?
F7_1 C4_1 C1_1 110.37(13) . . ?
F8_1 C4_1 C1_1 112.32(13) . . ?
C1_2 O1_2 Al1 144.44(10) . . ?
O1_2 C1_2 C4_2 109.52(12) . . ?
O1_2 C1_2 C3_2 107.48(12) . . ?
C4_2 C1_2 C3_2 110.34(12) . . ?
O1_2 C1_2 C2_2 111.67(12) . . ?
C4_2 C1_2 C2_2 108.98(12) . . ?
C3_2 C1_2 C2_2 108.84(12) . . ?
F3_2 C2_2 F1_2 107.51(13) . . ?
F3_2 C2_2 F2_2 108.13(13) . . ?
F1_2 C2_2 F2_2 107.11(13) . . ?
F3_2 C2_2 C1_2 110.63(13) . . ?
F1_2 C2_2 C1_2 111.16(13) . . ?
F2_2 C2_2 C1_2 112.11(13) . . ?
F4_2 C3_2 F5_2 107.63(14) . . ?
F4_2 C3_2 F6_2 107.47(13) . . ?
F5_2 C3_2 F6_2 107.83(13) . . ?
F4_2 C3_2 C1_2 110.66(13) . . ?
F5_2 C3_2 C1_2 110.14(13) . . ?
F6_2 C3_2 C1_2 112.92(13) . . ?
F8_2 C4_2 F7_2 107.63(13) . . ?
F8_2 C4_2 F9_2 107.57(13) . . ?
F7_2 C4_2 F9_2 106.91(13) . . ?
F8_2 C4_2 C1_2 113.42(13) . . ?
F7_2 C4_2 C1_2 111.26(13) . . ?
F9_2 C4_2 C1_2 109.77(12) . . ?
C1_3 O1_3 Al1 147.35(10) . . ?
O1_3 C1_3 C4_3 108.39(13) . . ?
O1_3 C1_3 C2_3 112.54(12) . . ?
C4_3 C1_3 C2_3 109.32(13) . . ?
O1_3 C1_3 C3_3 107.10(12) . . ?
C4_3 C1_3 C3_3 109.64(12) . . ?
C2_3 C1_3 C3_3 109.80(13) . . ?
F3_3 C2_3 F2_3 108.55(14) . . ?
F3_3 C2_3 F1_3 107.36(14) . . ?
F2_3 C2_3 F1_3 107.32(14) . . ?
F3_3 C2_3 C1_3 110.09(14) . . ?
F2_3 C2_3 C1_3 111.84(13) . . ?
F1_3 C2_3 C1_3 111.51(13) . . ?
F6_3 C3_3 F5_3 108.52(14) . . ?
F6_3 C3_3 F4_3 107.72(14) . . ?
F5_3 C3_3 F4_3 106.96(14) . . ?
F6_3 C3_3 C1_3 112.95(13) . . ?
F5_3 C3_3 C1_3 110.19(13) . . ?
F4_3 C3_3 C1_3 110.28(13) . . ?
F9_3 C4_3 F7_3 107.49(14) . . ?
F9_3 C4_3 F8_3 107.56(13) . . ?
F7_3 C4_3 F8_3 107.31(13) . . ?
F9_3 C4_3 C1_3 111.31(13) . . ?
F7_3 C4_3 C1_3 110.48(13) . . ?
F8_3 C4_3 C1_3 112.47(14) . . ?

####################################################################### 
# 
# 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_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 2529886'
loop_
_audit_author_name
_audit_author_address
'Konstantin Kloiber'
;Albert Ludwigs University Freiburg im Breisgau
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 Al2 F60 O6 Xe'
_chemical_formula_moiety         'C24 Al2 F55 O6, C6 F5 Xe'
_chemical_formula_weight         1781.56
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2484(7)
_cell_length_b                   16.7851(11)
_cell_length_c                   44.788(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.969(2)
_cell_angle_gamma                90
_cell_volume                     9905.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9184
_cell_measurement_theta_min      2.194
_cell_measurement_theta_max      27.123
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'slow evaporation of concentrated pentafluorobenzene solution'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_F_000             6784
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            122388
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_theta_min         1.296
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21824
_reflns_number_gt                20879
_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       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0213P)²+61.6404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         21824
_refine_ls_number_parameters     2037
_refine_ls_number_restraints     29515
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Xe1 Xe 1.54875(2) 0.34355(2) 0.19516(2) 0.01985(7) Uani 1 1 d . . . . .
Xe2 Xe 0.71428(2) 0.80941(2) 0.56170(2) 0.02718(8) Uani 1 1 d . . . . .
Al1 Al 0.82799(8) 0.24976(7) 0.41039(2) 0.0087(2) Uani 1 1 d . . . . .
Al2 Al 0.91924(8) 0.27065(7) 0.33912(2) 0.0097(2) Uani 1 1 d . . . . .
Al3 Al 0.31593(8) 0.75462(7) 0.41152(2) 0.0092(2) Uani 1 1 d . . . . .
Al4 Al 0.41806(9) 0.75882(7) 0.34164(2) 0.0094(2) Uani 1 1 d . . . . .
F1 F 0.7722(2) 0.88337(17) 0.50139(6) 0.0293(6) Uani 1 1 d . . . . .
F8 F 1.4396(2) 0.17681(16) 0.30842(6) 0.0255(6) Uani 1 1 d . . . . .
F9 F 1.4995(2) 0.08873(15) 0.26321(6) 0.0252(6) Uani 1 1 d . . . . .
F10 F 1.5512(2) 0.16346(15) 0.21242(6) 0.0238(6) Uani 1 1 d . . . . .
F11 F 0.87537(16) 0.25708(13) 0.37480(5) 0.0118(4) Uani 1 1 d . . . . .
F12 F 0.36989(16) 0.75811(13) 0.37700(5) 0.0116(4) Uani 1 1 d . . . . .
C1 C 0.7584(3) 0.8059(3) 0.49743(10) 0.0192(9) Uani 1 1 d . . . . .
C2 C 0.7733(3) 0.7699(3) 0.47053(11) 0.0272(10) Uani 1 1 d . . . . .
C3 C 0.7598(3) 0.6880(4) 0.46726(12) 0.0325(12) Uani 1 1 d . . . . .
C4 C 0.7294(4) 0.6423(3) 0.49022(13) 0.0317(12) Uani 1 1 d . . . . .
F2 F 0.7999(2) 0.8137(2) 0.44794(6) 0.0410(8) Uani 1 1 d . . . . .
F3 F 0.7770(2) 0.6544(2) 0.44208(8) 0.0485(10) Uani 1 1 d . . . . .
F4 F 0.7156(3) 0.5641(2) 0.48684(10) 0.0527(10) Uani 1 1 d . . . . .
F5 F 0.6852(2) 0.63529(18) 0.53995(8) 0.0387(8) Uani 1 1 d . . . . .
F6 F 1.47498(19) 0.41109(15) 0.25391(6) 0.0200(5) Uani 1 1 d . . . . .
F7 F 1.4273(2) 0.33627(17) 0.30483(6) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.7129(3) 0.6776(3) 0.51722(11) 0.0248(10) Uani 1 1 d . . . . .
C6 C 0.7291(3) 0.7584(3) 0.52014(9) 0.0184(8) Uani 1 1 d . . . . .
C7 C 1.4561(3) 0.2945(3) 0.28219(9) 0.0160(8) Uani 1 1 d . . . . .
C8 C 1.4622(3) 0.2123(3) 0.28406(9) 0.0178(8) Uani 1 1 d . . . . .
C9 C 1.4937(3) 0.1672(3) 0.26050(10) 0.0178(8) Uani 1 1 d . . . . .
C10 C 1.5195(3) 0.2044(3) 0.23504(9) 0.0165(8) Uani 1 1 d . . . . .
C11 C 1.5113(3) 0.2865(3) 0.23353(9) 0.0146(8) Uani 1 1 d . . . . .
C12 C 1.4800(3) 0.3325(2) 0.25647(9) 0.0146(8) Uani 1 1 d . . . . .
O1_1 O 0.895(2) 0.3151(9) 0.4334(6) 0.017(3) Uani 0.498(5) 1 d D U P A 1
C1_1 C 0.9218(7) 0.3916(8) 0.4404(2) 0.0155(15) Uani 0.498(5) 1 d D U P A 1
C2_1 C 0.8599(6) 0.4220(5) 0.46549(18) 0.0226(14) Uani 0.498(5) 1 d D U P A 1
F1_1 F 0.7654(4) 0.4397(4) 0.45446(16) 0.0329(15) Uani 0.498(5) 1 d D U P A 1
F2_1 F 0.9009(15) 0.4881(7) 0.4779(5) 0.032(3) Uani 0.498(5) 1 d D U P A 1
F3_1 F 0.8559(6) 0.3660(7) 0.4866(2) 0.0308(18) Uani 0.498(5) 1 d D U P A 1
C3_1 C 1.0367(6) 0.3925(5) 0.4519(2) 0.0256(16) Uani 0.498(5) 1 d D U P A 1
F4_1 F 1.0890(12) 0.3462(8) 0.4348(2) 0.040(3) Uani 0.498(5) 1 d D U P A 1
F5_1 F 1.0520(4) 0.3638(4) 0.47984(13) 0.0340(15) Uani 0.498(5) 1 d D U P A 1
F6_1 F 1.075(2) 0.4660(10) 0.4505(5) 0.045(4) Uani 0.498(5) 1 d D U P A 1
C4_1 C 0.9021(7) 0.4448(5) 0.41216(19) 0.0302(16) Uani 0.498(5) 1 d D U P A 1
F7_1 F 0.9719(6) 0.4311(4) 0.39347(15) 0.0448(18) Uani 0.498(5) 1 d D U P A 1
F8_1 F 0.9007(17) 0.5218(7) 0.4182(5) 0.041(3) Uani 0.498(5) 1 d D U P A 1
F9_1 F 0.8121(8) 0.4257(10) 0.3977(2) 0.042(3) Uani 0.498(5) 1 d D U P A 1
O1_2 O 0.5456(12) 0.7616(16) 0.3515(6) 0.016(2) Uani 0.549(6) 1 d D U P B 1
C1_2 C 0.6396(10) 0.7612(6) 0.3417(2) 0.0159(14) Uani 0.549(6) 1 d D U P B 1
C2_2 C 0.6336(7) 0.7754(6) 0.3074(2) 0.0252(16) Uani 0.549(6) 1 d D U P B 1
F1_2 F 0.6049(5) 0.7095(4) 0.29214(13) 0.0428(16) Uani 0.549(6) 1 d D U P B 1
F2_2 F 0.7231(8) 0.7970(7) 0.2980(4) 0.037(3) Uani 0.549(6) 1 d D U P B 1
F3_2 F 0.5675(4) 0.8321(4) 0.29858(12) 0.0374(16) Uani 0.549(6) 1 d D U P B 1
C3_2 C 0.7020(8) 0.8298(5) 0.35798(19) 0.0223(16) Uani 0.549(6) 1 d D U P B 1
F4_2 F 0.6893(4) 0.8305(4) 0.38697(11) 0.0342(15) Uani 0.549(6) 1 d D U P B 1
F5_2 F 0.6746(4) 0.9004(3) 0.34662(16) 0.0363(14) Uani 0.549(6) 1 d D U P B 1
F6_2 F 0.8023(9) 0.8212(12) 0.3557(4) 0.032(3) Uani 0.549(6) 1 d D U P B 1
C4_2 C 0.6904(9) 0.6792(6) 0.3495(2) 0.0280(18) Uani 0.549(6) 1 d D U P B 1
F7_2 F 0.7146(5) 0.6750(4) 0.37901(14) 0.0393(15) Uani 0.549(6) 1 d D U P B 1
F8_2 F 0.7750(10) 0.6698(15) 0.3361(5) 0.040(3) Uani 0.549(6) 1 d D U P B 1
F9_2 F 0.6275(5) 0.6202(4) 0.3413(2) 0.0466(17) Uani 0.549(6) 1 d D U P B 1
O1_3 O 0.5464(15) 0.759(2) 0.3518(7) 0.018(3) Uani 0.451(6) 1 d D U P B 2
C1_3 C 0.6403(12) 0.7598(6) 0.3420(2) 0.0155(16) Uani 0.451(6) 1 d D U P B 2
C2_3 C 0.6351(9) 0.7920(6) 0.3093(3) 0.0221(18) Uani 0.451(6) 1 d D U P B 2
F1_3 F 0.6259(6) 0.8711(4) 0.30870(15) 0.0351(17) Uani 0.451(6) 1 d D U P B 2
F2_3 F 0.7184(10) 0.7724(8) 0.2961(5) 0.032(3) Uani 0.451(6) 1 d D U P B 2
F3_3 F 0.5555(5) 0.7627(5) 0.29262(13) 0.0317(18) Uani 0.451(6) 1 d D U P B 2
C3_3 C 0.6848(10) 0.6743(7) 0.3429(2) 0.0238(19) Uani 0.451(6) 1 d D U P B 2
F4_3 F 0.6740(6) 0.6380(5) 0.36869(18) 0.0373(18) Uani 0.451(6) 1 d D U P B 2
F5_3 F 0.6366(5) 0.6304(4) 0.3211(2) 0.0358(17) Uani 0.451(6) 1 d D U P B 2
F6_3 F 0.7837(11) 0.6746(17) 0.3393(5) 0.031(3) Uani 0.451(6) 1 d D U P B 2
C4_3 C 0.7093(9) 0.8150(6) 0.3630(2) 0.0221(18) Uani 0.451(6) 1 d D U P B 2
F7_3 F 0.7330(5) 0.7808(5) 0.38950(13) 0.0338(17) Uani 0.451(6) 1 d D U P B 2
F8_3 F 0.7969(11) 0.8327(14) 0.3519(5) 0.028(3) Uani 0.451(6) 1 d D U P B 2
F9_3 F 0.6639(5) 0.8828(4) 0.36806(17) 0.0342(17) Uani 0.451(6) 1 d D U P B 2
O1_4 O 0.896(2) 0.3162(9) 0.4335(6) 0.017(3) Uani 0.502(5) 1 d D U P A 2
C1_4 C 0.9217(7) 0.3921(7) 0.4414(2) 0.0141(14) Uani 0.502(5) 1 d D U P A 2
C2_4 C 0.9088(6) 0.4045(5) 0.47500(17) 0.0235(15) Uani 0.502(5) 1 d D U P A 2
F1_4 F 0.9827(5) 0.3683(4) 0.49231(12) 0.0352(15) Uani 0.502(5) 1 d D U P A 2
F2_4 F 0.9096(16) 0.4810(7) 0.4828(5) 0.032(3) Uani 0.502(5) 1 d D U P A 2
F3_4 F 0.8210(6) 0.3739(8) 0.4817(3) 0.039(2) Uani 0.502(5) 1 d D U P A 2
C3_4 C 0.8560(6) 0.4526(5) 0.42213(19) 0.0225(14) Uani 0.502(5) 1 d D U P A 2
F4_4 F 0.8433(8) 0.4303(9) 0.3936(2) 0.037(2) Uani 0.502(5) 1 d D U P A 2
F5_4 F 0.7637(4) 0.4577(4) 0.43123(17) 0.0364(15) Uani 0.502(5) 1 d D U P A 2
F6_4 F 0.8969(14) 0.5248(6) 0.4238(5) 0.035(3) Uani 0.502(5) 1 d D U P A 2
C4_4 C 1.0351(6) 0.4051(5) 0.43677(19) 0.0225(15) Uani 0.502(5) 1 d D U P A 2
F7_4 F 1.0450(5) 0.4179(4) 0.40807(14) 0.0426(17) Uani 0.502(5) 1 d D U P A 2
F8_4 F 1.0773(19) 0.4657(9) 0.4529(4) 0.033(3) Uani 0.502(5) 1 d D U P A 2
F9_4 F 1.0894(10) 0.3398(7) 0.4446(2) 0.032(2) Uani 0.502(5) 1 d D U P A 2
O1_5 O 0.3527(2) 0.84260(17) 0.42823(6) 0.0188(6) Uani 1 1 d D U . . .
C1_5 C 0.4043(3) 0.8863(2) 0.45028(9) 0.0170(8) Uani 1 1 d D U . . .
C2_5 C 0.5028(4) 0.9190(3) 0.43918(10) 0.0321(11) Uani 1 1 d D U . . .
F1_5 F 0.4819(3) 0.9814(2) 0.42104(7) 0.0501(10) Uani 1 1 d D U . . .
F2_5 F 0.5695(2) 0.9435(2) 0.46190(7) 0.0462(9) Uani 1 1 d D U . . .
F3_5 F 0.5470(3) 0.8640(2) 0.42400(8) 0.0502(9) Uani 1 1 d D U . . .
C3_5 C 0.4324(4) 0.8362(3) 0.47918(10) 0.0270(10) Uani 1 1 d D U . . .
F4_5 F 0.3572(3) 0.7882(2) 0.48440(6) 0.0409(8) Uani 1 1 d D U . . .
F5_5 F 0.5128(2) 0.78939(19) 0.47602(8) 0.0413(8) Uani 1 1 d D U . . .
F6_5 F 0.4561(3) 0.8817(2) 0.50329(6) 0.0400(8) Uani 1 1 d D U . . .
C4_5 C 0.3352(4) 0.9560(3) 0.45779(11) 0.0348(11) Uani 1 1 d D U . . .
F7_5 F 0.2627(3) 0.9307(3) 0.47381(8) 0.0548(10) Uani 1 1 d D U . . .
F8_5 F 0.3874(3) 1.0135(2) 0.47341(8) 0.0491(9) Uani 1 1 d D U . . .
F9_5 F 0.2902(3) 0.98907(19) 0.43294(8) 0.0478(9) Uani 1 1 d D U . . .
O1_6 O 0.1895(2) 0.74980(17) 0.39921(6) 0.0143(6) Uani 1 1 d D U . . .
C1_6 C 0.0944(3) 0.7476(2) 0.40849(8) 0.0136(7) Uani 1 1 d D U . . .
C2_6 C 0.0269(3) 0.6915(3) 0.38710(9) 0.0192(8) Uani 1 1 d D U . . .
F1_6 F 0.0067(2) 0.72541(18) 0.36018(6) 0.0270(6) Uani 1 1 d D U . . .
F2_6 F -0.0607(2) 0.67559(18) 0.39760(6) 0.0287(6) Uani 1 1 d D U . . .
F3_6 F 0.0741(2) 0.62342(16) 0.38288(7) 0.0284(6) Uani 1 1 d D U . . .
C3_6 C 0.0975(3) 0.7155(3) 0.44115(9) 0.0197(8) Uani 1 1 d D U . . .
F4_6 F 0.1761(2) 0.74590(18) 0.45824(6) 0.0290(6) Uani 1 1 d D U . . .
F5_6 F 0.1080(2) 0.63632(17) 0.44204(6) 0.0304(6) Uani 1 1 d D U . . .
F6_6 F 0.0135(2) 0.7339(2) 0.45405(6) 0.0324(7) Uani 1 1 d D U . . .
C4_6 C 0.0493(3) 0.8331(3) 0.40716(10) 0.0207(8) Uani 1 1 d D U . . .
F7_6 F 0.0960(2) 0.87745(18) 0.42907(7) 0.0356(7) Uani 1 1 d D U . . .
F8_6 F -0.04971(19) 0.83431(17) 0.40978(7) 0.0279(6) Uani 1 1 d D U . . .
F9_6 F 0.0622(2) 0.86861(17) 0.38130(7) 0.0309(6) Uani 1 1 d D U . . .
O1_7 O 0.3734(2) 0.67307(17) 0.32528(7) 0.0211(6) Uani 1 1 d D U . . .
C1_7 C 0.3194(3) 0.6329(2) 0.30273(8) 0.0155(8) Uani 1 1 d D U . . .
C2_7 C 0.3785(3) 0.5554(3) 0.29682(11) 0.0269(10) Uani 1 1 d D U . . .
F1_7 F 0.4563(2) 0.5721(2) 0.28122(9) 0.0474(9) Uani 1 1 d D U . . .
F2_7 F 0.3190(2) 0.50271(17) 0.28080(7) 0.0315(7) Uani 1 1 d D U . . .
F3_7 F 0.4144(2) 0.52147(18) 0.32214(8) 0.0404(8) Uani 1 1 d D U . . .
C3_7 C 0.2140(3) 0.6108(3) 0.31234(10) 0.0225(9) Uani 1 1 d D U . . .
F4_7 F 0.1729(3) 0.67415(19) 0.32465(8) 0.0435(8) Uani 1 1 d D U . . .
F5_7 F 0.2200(2) 0.55244(18) 0.33195(7) 0.0354(7) Uani 1 1 d D U . . .
F6_7 F 0.1493(2) 0.58833(18) 0.28884(7) 0.0320(7) Uani 1 1 d D U . . .
C4_7 C 0.3049(4) 0.6842(3) 0.27352(9) 0.0240(9) Uani 1 1 d D U . . .
F7_7 F 0.2314(2) 0.73807(17) 0.27515(7) 0.0332(7) Uani 1 1 d D U . . .
F8_7 F 0.2787(3) 0.64017(19) 0.24923(6) 0.0441(9) Uani 1 1 d D U . . .
F9_7 F 0.3886(2) 0.72403(19) 0.26971(7) 0.0354(7) Uani 1 1 d D U . . .
O1_8 O 0.3704(2) 0.84084(17) 0.32260(7) 0.0189(6) Uani 1 1 d D U . . .
C1_8 C 0.3340(3) 0.9167(2) 0.32291(9) 0.0173(8) Uani 1 1 d D U . . .
C2_8 C 0.2400(3) 0.9184(3) 0.34077(11) 0.0251(9) Uani 1 1 d D U . . .
F1_8 F 0.2672(2) 0.91739(17) 0.37004(6) 0.0276(6) Uani 1 1 d D U . . .
F2_8 F 0.1807(2) 0.98167(19) 0.33468(8) 0.0406(8) Uani 1 1 d D U . . .
F3_8 F 0.1834(2) 0.85379(19) 0.33413(7) 0.0360(7) Uani 1 1 d D U . . .
C3_8 C 0.3037(4) 0.9429(3) 0.28989(10) 0.0281(10) Uani 1 1 d D U . . .
F4_8 F 0.3735(3) 0.9220(2) 0.27247(6) 0.0401(8) Uani 1 1 d D U . . .
F5_8 F 0.2162(3) 0.9087(2) 0.27926(7) 0.0431(8) Uani 1 1 d D U . . .
F6_8 F 0.2911(3) 1.02150(18) 0.28773(7) 0.0406(8) Uani 1 1 d D U . . .
C4_8 C 0.4163(3) 0.9739(2) 0.33788(10) 0.0212(9) Uani 1 1 d D U . . .
F7_8 F 0.4847(2) 0.99219(18) 0.31933(7) 0.0322(7) Uani 1 1 d D U . . .
F8_8 F 0.3760(2) 1.04202(16) 0.34676(7) 0.0341(7) Uani 1 1 d D U . . .
F9_8 F 0.4647(2) 0.93962(17) 0.36198(6) 0.0283(6) Uani 1 1 d D U . . .
O1_9 O 0.3648(2) 0.67501(17) 0.43121(7) 0.0183(6) Uani 1 1 d D U . . .
C1_9 C 0.4078(3) 0.6012(2) 0.43231(8) 0.0146(7) Uani 1 1 d D U . . .
C2_9 C 0.4292(3) 0.5764(3) 0.46569(9) 0.0212(9) Uani 1 1 d D U . . .
F1_9 F 0.5070(2) 0.61801(17) 0.47920(6) 0.0310(6) Uani 1 1 d D U . . .
F2_9 F 0.4510(2) 0.49952(16) 0.46882(6) 0.0283(6) Uani 1 1 d D U . . .
F3_9 F 0.3493(2) 0.59190(18) 0.48055(6) 0.0320(7) Uani 1 1 d D U . . .
C3_9 C 0.3343(3) 0.5396(2) 0.41542(10) 0.0216(9) Uani 1 1 d D U . . .
F4_9 F 0.2926(2) 0.57186(19) 0.38990(6) 0.0356(7) Uani 1 1 d D U . . .
F5_9 F 0.2599(2) 0.52032(18) 0.43148(7) 0.0326(7) Uani 1 1 d D U . . .
F6_9 F 0.3822(2) 0.47322(17) 0.40874(7) 0.0354(7) Uani 1 1 d D U . . .
C4_9 C 0.5084(3) 0.6040(3) 0.41761(10) 0.0238(9) Uani 1 1 d D U . . .
F7_9 F 0.4890(2) 0.60480(19) 0.38767(6) 0.0336(7) Uani 1 1 d D U . . .
F8_9 F 0.5687(2) 0.54238(18) 0.42501(8) 0.0361(7) Uani 1 1 d D U . . .
F9_9 F 0.5593(2) 0.67012(18) 0.42532(8) 0.0361(7) Uani 1 1 d D U . . .
O1_10 O 0.8509(2) 0.15423(17) 0.42277(6) 0.0144(6) Uani 1 1 d D U . . .
C1_10 C 0.9058(3) 0.1051(2) 0.44238(8) 0.0135(7) Uani 1 1 d D U . . .
C2_10 C 0.8425(3) 0.0282(3) 0.44635(10) 0.0241(9) Uani 1 1 d D U . . .
F1_10 F 0.7708(2) 0.0426(2) 0.46430(7) 0.0348(7) Uani 1 1 d D U . . .
F2_10 F 0.9010(2) -0.03083(16) 0.45806(7) 0.0311(6) Uani 1 1 d D U . . .
F3_10 F 0.7972(2) 0.00411(17) 0.42022(7) 0.0325(7) Uani 1 1 d D U . . .
C3_10 C 1.0054(3) 0.0819(3) 0.42950(10) 0.0236(9) Uani 1 1 d D U . . .
F4_10 F 1.0461(2) 0.14495(19) 0.41708(7) 0.0346(7) Uani 1 1 d D U . . .
F5_10 F 0.9899(2) 0.02664(18) 0.40829(6) 0.0333(7) Uani 1 1 d D U . . .
F6_10 F 1.0760(2) 0.05321(19) 0.45050(7) 0.0335(7) Uani 1 1 d D U . . .
C4_10 C 0.9323(3) 0.1452(3) 0.47363(9) 0.0237(9) Uani 1 1 d D U . . .
F7_10 F 1.0112(2) 0.19509(17) 0.47300(7) 0.0344(7) Uani 1 1 d D U . . .
F8_10 F 0.9569(2) 0.09204(18) 0.49538(6) 0.0338(7) Uani 1 1 d D U . . .
F9_10 F 0.8538(2) 0.18669(18) 0.48115(6) 0.0318(7) Uani 1 1 d D U . . .
O1_11 O 0.7024(2) 0.26828(18) 0.40030(6) 0.0165(6) Uani 1 1 d D U . . .
C1_11 C 0.6066(3) 0.2559(2) 0.40779(8) 0.0137(7) Uani 1 1 d D U . . .
C2_11 C 0.5793(3) 0.1665(3) 0.40489(10) 0.0231(9) Uani 1 1 d D U . . .
F1_11 F 0.6200(2) 0.12640(18) 0.42920(8) 0.0359(7) Uani 1 1 d D U . . .
F2_11 F 0.47842(19) 0.15327(17) 0.40268(7) 0.0272(6) Uani 1 1 d D U . . .
F3_11 F 0.6139(2) 0.13394(19) 0.38117(8) 0.0399(8) Uani 1 1 d D U . . .
C3_11 C 0.5325(3) 0.3046(3) 0.38579(9) 0.0218(9) Uani 1 1 d D U . . .
F4_11 F 0.5661(2) 0.37717(17) 0.38203(7) 0.0317(7) Uani 1 1 d D U . . .
F5_11 F 0.5204(2) 0.2691(2) 0.35905(6) 0.0343(7) Uani 1 1 d D U . . .
F6_11 F 0.44019(19) 0.30968(18) 0.39581(6) 0.0282(6) Uani 1 1 d D U . . .
C4_11 C 0.5977(3) 0.2851(3) 0.44044(9) 0.0208(8) Uani 1 1 d D U . . .
F7_11 F 0.5891(2) 0.36340(17) 0.44161(7) 0.0332(7) Uani 1 1 d D U . . .
F8_11 F 0.51587(19) 0.25368(18) 0.45167(6) 0.0262(6) Uani 1 1 d D U . . .
F9_11 F 0.6793(2) 0.2630(2) 0.45811(6) 0.0307(7) Uani 1 1 d D U . . .
O1_12 O 0.8790(2) 0.36118(17) 0.32520(6) 0.0166(6) Uani 1 1 d D U . . .
C1_12 C 0.8123(3) 0.4026(2) 0.30618(8) 0.0148(7) Uani 1 1 d D U . . .
C2_12 C 0.7953(3) 0.3612(3) 0.27485(9) 0.0222(9) Uani 1 1 d D U . . .
F1_12 F 0.7303(2) 0.30056(17) 0.27501(7) 0.0306(6) Uani 1 1 d D U . . .
F2_12 F 0.7571(3) 0.41100(19) 0.25329(6) 0.0374(8) Uani 1 1 d D U . . .
F3_12 F 0.8819(2) 0.33292(18) 0.26693(6) 0.0297(6) Uani 1 1 d D U . . .
C3_12 C 0.8570(3) 0.4874(3) 0.30240(10) 0.0254(9) Uani 1 1 d D U . . .
F4_12 F 0.8945(2) 0.51646(17) 0.32873(7) 0.0353(7) Uani 1 1 d D U . . .
F5_12 F 0.9317(2) 0.48405(19) 0.28466(8) 0.0414(8) Uani 1 1 d D U . . .
F6_12 F 0.7875(2) 0.53827(16) 0.29014(7) 0.0320(7) Uani 1 1 d D U . . .
C4_12 C 0.7088(3) 0.4087(3) 0.31934(10) 0.0219(9) Uani 1 1 d D U . . .
F7_12 F 0.7133(2) 0.46053(18) 0.34176(6) 0.0301(6) Uani 1 1 d D U . . .
F8_12 F 0.6339(2) 0.43197(19) 0.29889(7) 0.0329(7) Uani 1 1 d D U . . .
F9_12 F 0.6833(2) 0.33850(18) 0.32975(7) 0.0355(7) Uani 1 1 d D U . . .
O1_13 O 1.0468(2) 0.27008(18) 0.34907(6) 0.0165(6) Uani 1 1 d D U . . .
C1_13 C 1.1405(3) 0.2832(2) 0.34008(8) 0.0143(7) Uani 1 1 d D U . . .
C2_13 C 1.1342(3) 0.3028(3) 0.30594(9) 0.0217(9) Uani 1 1 d D U . . .
F1_13 F 1.1080(2) 0.37851(18) 0.30059(7) 0.0325(7) Uani 1 1 d D U . . .
F2_13 F 1.2217(2) 0.28986(19) 0.29451(6) 0.0292(6) Uani 1 1 d D U . . .
F3_13 F 1.0635(2) 0.25764(18) 0.29092(6) 0.0266(6) Uani 1 1 d D U . . .
C3_13 C 1.2052(3) 0.2065(2) 0.34633(9) 0.0180(8) Uani 1 1 d D U . . .
F4_13 F 1.1883(2) 0.17469(16) 0.37272(6) 0.0253(6) Uani 1 1 d D U . . .
F5_13 F 1.1807(2) 0.15182(16) 0.32543(6) 0.0276(6) Uani 1 1 d D U . . .
F6_13 F 1.30434(18) 0.22049(17) 0.34754(6) 0.0259(6) Uani 1 1 d D U . . .
C4_13 C 1.1919(3) 0.3541(2) 0.35821(9) 0.0191(8) Uani 1 1 d D U . . .
F7_13 F 1.2184(2) 0.33156(16) 0.38668(6) 0.0238(6) Uani 1 1 d D U . . .
F8_13 F 1.2753(2) 0.37907(17) 0.34695(6) 0.0271(6) Uani 1 1 d D U . . .
F9_13 F 1.1287(2) 0.41480(16) 0.35856(7) 0.0300(6) Uani 1 1 d D U . . .
O1_14 O 0.8652(2) 0.19693(17) 0.31655(6) 0.0171(6) Uani 1 1 d D U . . .
C1_14 C 0.8491(3) 0.1180(2) 0.31130(8) 0.0153(8) Uani 1 1 d D U . . .
C2_14 C 0.7354(3) 0.1040(3) 0.30058(10) 0.0242(9) Uani 1 1 d D U . . .
F1_14 F 0.7152(2) 0.12747(18) 0.27185(6) 0.0304(6) Uani 1 1 d D U . . .
F2_14 F 0.7092(2) 0.02758(18) 0.30250(7) 0.0355(7) Uani 1 1 d D U . . .
F3_14 F 0.6773(2) 0.14706(19) 0.31715(7) 0.0338(7) Uani 1 1 d D U . . .
C3_14 C 0.8798(4) 0.0699(3) 0.34021(10) 0.0246(9) Uani 1 1 d D U . . .
F4_14 F 0.9678(2) 0.09726(17) 0.35359(6) 0.0307(6) Uani 1 1 d D U . . .
F5_14 F 0.8095(2) 0.07818(18) 0.35944(6) 0.0335(7) Uani 1 1 d D U . . .
F6_14 F 0.8912(3) -0.00859(16) 0.33535(6) 0.0324(7) Uani 1 1 d D U . . .
C4_14 C 0.9141(3) 0.0905(3) 0.28604(9) 0.0202(8) Uani 1 1 d D U . . .
F7_14 F 1.0108(2) 0.07944(18) 0.29703(7) 0.0308(6) Uani 1 1 d D U . . .
F8_14 F 0.8799(2) 0.02098(15) 0.27389(6) 0.0269(6) Uani 1 1 d D U . . .
F9_14 F 0.9115(2) 0.14407(16) 0.26442(6) 0.0258(6) Uani 1 1 d D U . . .


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
Xe1 C11 2.072(4) . ?
Xe2 C6 2.076(4) . ?
Al1 O1_1 1.693(18) . ?
Al1 O1_11 1.706(3) . ?
Al1 O1_4 1.711(18) . ?
Al1 O1_10 1.713(3) . ?
Al1 F11 1.777(2) . ?
Al2 O1_13 1.702(3) . ?
Al2 O1_12 1.707(3) . ?
Al2 O1_14 1.707(3) . ?
Al2 F11 1.771(2) . ?
Al3 O1_9 1.692(3) . ?
Al3 O1_5 1.704(3) . ?
Al3 O1_6 1.711(3) . ?
Al3 F12 1.771(2) . ?
Al4 O1_7 1.693(3) . ?
Al4 O1_2 1.702(19) . ?
Al4 O1_8 1.706(3) . ?
Al4 O1_3 1.71(2) . ?
Al4 F12 1.768(2) . ?
F1 C1 1.323(5) . ?
F8 C8 1.305(5) . ?
F9 C9 1.324(5) . ?
F10 C10 1.328(5) . ?
C1 C6 1.379(6) . ?
C1 C2 1.380(7) . ?
C2 F2 1.328(6) . ?
C2 C3 1.393(8) . ?
C3 F3 1.302(6) . ?
C3 C4 1.375(8) . ?
C4 F4 1.333(6) . ?
C4 C5 1.384(7) . ?
F5 C5 1.324(6) . ?
F6 C12 1.325(5) . ?
F7 C7 1.321(5) . ?
C5 C6 1.378(6) . ?
C7 C12 1.382(6) . ?
C7 C8 1.384(6) . ?
C8 C9 1.397(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.383(6) . ?
O1_1 C1_1 1.360(10) . ?
C1_1 C2_1 1.546(10) . ?
C1_1 C4_1 1.547(10) . ?
C1_1 C3_1 1.557(10) . ?
C2_1 F1_1 1.330(9) . ?
C2_1 F2_1 1.331(11) . ?
C2_1 F3_1 1.338(10) . ?
C3_1 F5_1 1.335(9) . ?
C3_1 F4_1 1.336(10) . ?
C3_1 F6_1 1.338(12) . ?
C4_1 F8_1 1.320(11) . ?
C4_1 F7_1 1.330(10) . ?
C4_1 F9_1 1.336(10) . ?
O1_2 C1_2 1.363(10) . ?
C1_2 C2_2 1.546(9) . ?
C1_2 C3_2 1.554(9) . ?
C1_2 C4_2 1.557(10) . ?
C2_2 F3_2 1.327(10) . ?
C2_2 F1_2 1.334(9) . ?
C2_2 F2_2 1.350(10) . ?
C3_2 F5_2 1.326(9) . ?
C3_2 F4_2 1.327(9) . ?
C3_2 F6_2 1.351(10) . ?
C4_2 F9_2 1.322(10) . ?
C4_2 F7_2 1.328(10) . ?
C4_2 F8_2 1.334(11) . ?
O1_3 C1_3 1.362(11) . ?
C1_3 C3_3 1.550(11) . ?
C1_3 C4_3 1.552(10) . ?
C1_3 C2_3 1.553(10) . ?
C2_3 F3_3 1.322(10) . ?
C2_3 F1_3 1.332(10) . ?
C2_3 F2_3 1.348(11) . ?
C3_3 F4_3 1.325(10) . ?
C3_3 F5_3 1.332(10) . ?
C3_3 F6_3 1.336(11) . ?
C4_3 F9_3 1.317(10) . ?
C4_3 F7_3 1.325(10) . ?
C4_3 F8_3 1.344(11) . ?
O1_4 C1_4 1.357(10) . ?
C1_4 C3_4 1.542(10) . ?
C1_4 C2_4 1.546(10) . ?
C1_4 C4_4 1.553(10) . ?
C2_4 F1_4 1.330(9) . ?
C2_4 F2_4 1.331(11) . ?
C2_4 F3_4 1.333(9) . ?
C3_4 F4_4 1.324(10) . ?
C3_4 F6_4 1.327(11) . ?
C3_4 F5_4 1.331(9) . ?
C4_4 F7_4 1.323(9) . ?
C4_4 F8_4 1.336(11) . ?
C4_4 F9_4 1.338(10) . ?
O1_5 C1_5 1.357(4) . ?
C1_5 C2_5 1.544(6) . ?
C1_5 C4_5 1.545(6) . ?
C1_5 C3_5 1.555(5) . ?
C2_5 F3_5 1.320(6) . ?
C2_5 F1_5 1.337(6) . ?
C2_5 F2_5 1.342(5) . ?
C3_5 F4_5 1.321(5) . ?
C3_5 F6_5 1.333(5) . ?
C3_5 F5_5 1.343(6) . ?
C4_5 F7_5 1.327(6) . ?
C4_5 F9_5 1.328(6) . ?
C4_5 F8_5 1.342(5) . ?
O1_6 C1_6 1.367(4) . ?
C1_6 C4_6 1.554(5) . ?
C1_6 C3_6 1.555(5) . ?
C1_6 C2_6 1.558(5) . ?
C2_6 F2_6 1.324(5) . ?
C2_6 F3_6 1.325(5) . ?
C2_6 F1_6 1.335(5) . ?
C3_6 F4_6 1.329(5) . ?
C3_6 F5_6 1.337(5) . ?
C3_6 F6_6 1.342(5) . ?
C4_6 F9_6 1.329(5) . ?
C4_6 F8_6 1.330(5) . ?
C4_6 F7_6 1.331(5) . ?
O1_7 C1_7 1.356(4) . ?
C1_7 C3_7 1.549(5) . ?
C1_7 C2_7 1.554(5) . ?
C1_7 C4_7 1.562(5) . ?
C2_7 F3_7 1.314(6) . ?
C2_7 F1_7 1.333(5) . ?
C2_7 F2_7 1.342(5) . ?
C3_7 F5_7 1.312(5) . ?
C3_7 F4_7 1.340(5) . ?
C3_7 F6_7 1.340(5) . ?
C4_7 F9_7 1.322(5) . ?
C4_7 F8_7 1.331(5) . ?
C4_7 F7_7 1.336(5) . ?
O1_8 C1_8 1.362(5) . ?
C1_8 C2_8 1.549(6) . ?
C1_8 C4_8 1.551(5) . ?
C1_8 C3_8 1.555(5) . ?
C2_8 F1_8 1.323(5) . ?
C2_8 F2_8 1.333(5) . ?
C2_8 F3_8 1.334(5) . ?
C3_8 F4_8 1.318(6) . ?
C3_8 F6_8 1.332(5) . ?
C3_8 F5_8 1.337(5) . ?
C4_8 F9_8 1.327(5) . ?
C4_8 F7_8 1.328(5) . ?
C4_8 F8_8 1.340(5) . ?
O1_9 C1_9 1.362(4) . ?
C1_9 C4_9 1.548(5) . ?
C1_9 C2_9 1.549(5) . ?
C1_9 C3_9 1.560(5) . ?
C2_9 F2_9 1.327(5) . ?
C2_9 F3_9 1.333(5) . ?
C2_9 F1_9 1.336(5) . ?
C3_9 F5_9 1.320(5) . ?
C3_9 F6_9 1.331(5) . ?
C3_9 F4_9 1.332(5) . ?
C4_9 F9_9 1.326(5) . ?
C4_9 F8_9 1.327(5) . ?
C4_9 F7_9 1.339(5) . ?
O1_10 C1_10 1.359(4) . ?
C1_10 C3_10 1.545(5) . ?
C1_10 C2_10 1.559(5) . ?
C1_10 C4_10 1.561(5) . ?
C2_10 F3_10 1.322(5) . ?
C2_10 F1_10 1.330(5) . ?
C2_10 F2_10 1.331(5) . ?
C3_10 F5_10 1.328(5) . ?
C3_10 F4_10 1.335(5) . ?
C3_10 F6_10 1.344(5) . ?
C4_10 F9_10 1.324(5) . ?
C4_10 F8_10 1.336(5) . ?
C4_10 F7_10 1.342(5) . ?
O1_11 C1_11 1.363(4) . ?
C1_11 C2_11 1.546(5) . ?
C1_11 C3_11 1.550(5) . ?
C1_11 C4_11 1.558(5) . ?
C2_11 F3_11 1.319(5) . ?
C2_11 F1_11 1.344(5) . ?
C2_11 F2_11 1.348(5) . ?
C3_11 F4_11 1.314(5) . ?
C3_11 F5_11 1.332(5) . ?
C3_11 F6_11 1.348(5) . ?
C4_11 F7_11 1.321(5) . ?
C4_11 F9_11 1.325(5) . ?
C4_11 F8_11 1.348(5) . ?
O1_12 C1_12 1.353(4) . ?
C1_12 C4_12 1.551(5) . ?
C1_12 C3_12 1.557(5) . ?
C1_12 C2_12 1.560(5) . ?
C2_12 F3_12 1.324(5) . ?
C2_12 F1_12 1.334(5) . ?
C2_12 F2_12 1.336(5) . ?
C3_12 F4_12 1.324(5) . ?
C3_12 F6_12 1.332(5) . ?
C3_12 F5_12 1.333(5) . ?
C4_12 F9_12 1.323(5) . ?
C4_12 F7_12 1.325(5) . ?
C4_12 F8_12 1.338(5) . ?
O1_13 C1_13 1.363(4) . ?
C1_13 C3_13 1.556(5) . ?
C1_13 C4_13 1.556(5) . ?
C1_13 C2_13 1.557(5) . ?
C2_13 F3_13 1.332(5) . ?
C2_13 F1_13 1.333(5) . ?
C2_13 F2_13 1.333(5) . ?
C3_13 F5_13 1.327(5) . ?
C3_13 F6_13 1.329(4) . ?
C3_13 F4_13 1.338(5) . ?
C4_13 F9_13 1.320(5) . ?
C4_13 F8_13 1.330(5) . ?
C4_13 F7_13 1.341(5) . ?
O1_14 C1_14 1.358(5) . ?
C1_14 C3_14 1.544(5) . ?
C1_14 C2_14 1.551(5) . ?
C1_14 C4_14 1.561(5) . ?
C2_14 F2_14 1.334(5) . ?
C2_14 F3_14 1.336(5) . ?
C2_14 F1_14 1.346(5) . ?
C3_14 F4_14 1.336(5) . ?
C3_14 F5_14 1.339(5) . ?
C3_14 F6_14 1.347(5) . ?
C4_14 F9_14 1.319(5) . ?
C4_14 F7_14 1.337(5) . ?
C4_14 F8_14 1.345(5) . ?

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
O1_1 Al1 O1_11 118.7(9) . . ?
O1_11 Al1 O1_4 118.5(9) . . ?
O1_1 Al1 O1_10 110.2(9) . . ?
O1_11 Al1 O1_10 113.04(15) . . ?
O1_4 Al1 O1_10 110.5(8) . . ?
O1_1 Al1 F11 106.8(9) . . ?
O1_11 Al1 F11 100.11(13) . . ?
O1_4 Al1 F11 106.6(9) . . ?
O1_10 Al1 F11 106.73(13) . . ?
O1_13 Al2 O1_12 111.39(16) . . ?
O1_13 Al2 O1_14 119.65(16) . . ?
O1_12 Al2 O1_14 109.45(15) . . ?
O1_13 Al2 F11 99.97(13) . . ?
O1_12 Al2 F11 108.95(14) . . ?
O1_14 Al2 F11 106.51(14) . . ?
O1_9 Al3 O1_5 112.29(16) . . ?
O1_9 Al3 O1_6 116.08(16) . . ?
O1_5 Al3 O1_6 114.09(16) . . ?
O1_9 Al3 F12 108.28(14) . . ?
O1_5 Al3 F12 103.42(14) . . ?
O1_6 Al3 F12 101.00(13) . . ?
O1_7 Al4 O1_2 115.3(9) . . ?
O1_7 Al4 O1_8 112.05(16) . . ?
O1_2 Al4 O1_8 114.4(9) . . ?
O1_7 Al4 O1_3 113.9(11) . . ?
O1_8 Al4 O1_3 116.1(11) . . ?
O1_7 Al4 F12 103.86(14) . . ?
O1_2 Al4 F12 102.1(8) . . ?
O1_8 Al4 F12 107.69(14) . . ?
O1_3 Al4 F12 101.7(10) . . ?
Al2 F11 Al1 176.30(15) . . ?
Al4 F12 Al3 176.95(15) . . ?
F1 C1 C6 121.0(4) . . ?
F1 C1 C2 121.1(4) . . ?
C6 C1 C2 117.9(4) . . ?
F2 C2 C1 119.8(5) . . ?
F2 C2 C3 120.5(5) . . ?
C1 C2 C3 119.7(5) . . ?
F3 C3 C4 119.9(5) . . ?
F3 C3 C2 119.1(5) . . ?
C4 C3 C2 121.0(5) . . ?
F4 C4 C3 120.7(5) . . ?
F4 C4 C5 119.2(5) . . ?
C3 C4 C5 120.0(5) . . ?
F5 C5 C6 120.5(5) . . ?
F5 C5 C4 121.7(5) . . ?
C6 C5 C4 117.8(5) . . ?
C5 C6 C1 123.5(4) . . ?
C5 C6 Xe2 117.6(3) . . ?
C1 C6 Xe2 118.9(3) . . ?
F7 C7 C12 120.2(4) . . ?
F7 C7 C8 120.2(4) . . ?
C12 C7 C8 119.6(4) . . ?
F8 C8 C7 119.2(4) . . ?
F8 C8 C9 119.8(4) . . ?
C7 C8 C9 121.0(4) . . ?
F9 C9 C10 120.7(4) . . ?
F9 C9 C8 119.3(4) . . ?
C10 C9 C8 120.0(4) . . ?
F10 C10 C9 121.6(4) . . ?
F10 C10 C11 120.5(4) . . ?
C9 C10 C11 117.9(4) . . ?
C12 C11 C10 123.2(4) . . ?
C12 C11 Xe1 118.3(3) . . ?
C10 C11 Xe1 118.4(3) . . ?
F6 C12 C7 121.2(4) . . ?
F6 C12 C11 120.5(4) . . ?
C7 C12 C11 118.3(4) . . ?
C1_1 O1_1 Al1 149(2) . . ?
O1_1 C1_1 C2_1 109.5(13) . . ?
O1_1 C1_1 C4_1 109.9(13) . . ?
C2_1 C1_1 C4_1 110.3(8) . . ?
O1_1 C1_1 C3_1 107.9(13) . . ?
C2_1 C1_1 C3_1 109.2(7) . . ?
C4_1 C1_1 C3_1 110.0(8) . . ?
F1_1 C2_1 F2_1 107.2(10) . . ?
F1_1 C2_1 F3_1 108.3(7) . . ?
F2_1 C2_1 F3_1 109.6(11) . . ?
F1_1 C2_1 C1_1 110.7(7) . . ?
F2_1 C2_1 C1_1 110.7(11) . . ?
F3_1 C2_1 C1_1 110.2(8) . . ?
F5_1 C3_1 F4_1 107.0(8) . . ?
F5_1 C3_1 F6_1 110.9(11) . . ?
F4_1 C3_1 F6_1 106.7(13) . . ?
F5_1 C3_1 C1_1 110.8(7) . . ?
F4_1 C3_1 C1_1 110.5(10) . . ?
F6_1 C3_1 C1_1 110.8(13) . . ?
F8_1 C4_1 F7_1 109.0(11) . . ?
F8_1 C4_1 F9_1 107.6(12) . . ?
F7_1 C4_1 F9_1 107.3(8) . . ?
F8_1 C4_1 C1_1 113.8(11) . . ?
F7_1 C4_1 C1_1 110.2(7) . . ?
F9_1 C4_1 C1_1 108.8(9) . . ?
C1_2 O1_2 Al4 146.4(18) . . ?
O1_2 C1_2 C2_2 111.3(12) . . ?
O1_2 C1_2 C3_2 107.7(12) . . ?
C2_2 C1_2 C3_2 108.9(7) . . ?
O1_2 C1_2 C4_2 108.6(12) . . ?
C2_2 C1_2 C4_2 109.7(8) . . ?
C3_2 C1_2 C4_2 110.6(8) . . ?
F3_2 C2_2 F1_2 107.4(8) . . ?
F3_2 C2_2 F2_2 106.7(9) . . ?
F1_2 C2_2 F2_2 106.0(8) . . ?
F3_2 C2_2 C1_2 111.8(8) . . ?
F1_2 C2_2 C1_2 111.4(8) . . ?
F2_2 C2_2 C1_2 113.2(10) . . ?
F5_2 C3_2 F4_2 108.1(8) . . ?
F5_2 C3_2 F6_2 107.4(10) . . ?
F4_2 C3_2 F6_2 107.4(10) . . ?
F5_2 C3_2 C1_2 111.7(7) . . ?
F4_2 C3_2 C1_2 110.6(7) . . ?
F6_2 C3_2 C1_2 111.4(11) . . ?
F9_2 C4_2 F7_2 108.6(9) . . ?
F9_2 C4_2 F8_2 108.7(11) . . ?
F7_2 C4_2 F8_2 108.3(12) . . ?
F9_2 C4_2 C1_2 110.7(8) . . ?
F7_2 C4_2 C1_2 109.0(7) . . ?
F8_2 C4_2 C1_2 111.5(12) . . ?
C1_3 O1_3 Al4 146(2) . . ?
O1_3 C1_3 C3_3 109.6(15) . . ?
O1_3 C1_3 C4_3 108.1(15) . . ?
C3_3 C1_3 C4_3 109.7(9) . . ?
O1_3 C1_3 C2_3 110.9(15) . . ?
C3_3 C1_3 C2_3 109.2(9) . . ?
C4_3 C1_3 C2_3 109.3(8) . . ?
F3_3 C2_3 F1_3 107.1(9) . . ?
F3_3 C2_3 F2_3 107.5(11) . . ?
F1_3 C2_3 F2_3 108.2(10) . . ?
F3_3 C2_3 C1_3 111.0(9) . . ?
F1_3 C2_3 C1_3 111.2(8) . . ?
F2_3 C2_3 C1_3 111.7(12) . . ?
F4_3 C3_3 F5_3 107.3(9) . . ?
F4_3 C3_3 F6_3 107.6(13) . . ?
F5_3 C3_3 F6_3 108.3(13) . . ?
F4_3 C3_3 C1_3 112.0(9) . . ?
F5_3 C3_3 C1_3 109.8(9) . . ?
F6_3 C3_3 C1_3 111.6(14) . . ?
F9_3 C4_3 F7_3 106.9(9) . . ?
F9_3 C4_3 F8_3 107.5(12) . . ?
F7_3 C4_3 F8_3 107.2(12) . . ?
F9_3 C4_3 C1_3 111.7(9) . . ?
F7_3 C4_3 C1_3 110.8(8) . . ?
F8_3 C4_3 C1_3 112.5(13) . . ?
C1_4 O1_4 Al1 151(2) . . ?
O1_4 C1_4 C3_4 111.0(13) . . ?
O1_4 C1_4 C2_4 109.2(13) . . ?
C3_4 C1_4 C2_4 110.1(7) . . ?
O1_4 C1_4 C4_4 108.6(13) . . ?
C3_4 C1_4 C4_4 109.3(7) . . ?
C2_4 C1_4 C4_4 108.5(7) . . ?
F1_4 C2_4 F2_4 107.6(10) . . ?
F1_4 C2_4 F3_4 107.5(8) . . ?
F2_4 C2_4 F3_4 107.3(12) . . ?
F1_4 C2_4 C1_4 110.9(7) . . ?
F2_4 C2_4 C1_4 112.6(11) . . ?
F3_4 C2_4 C1_4 110.7(8) . . ?
F4_4 C3_4 F6_4 108.8(11) . . ?
F4_4 C3_4 F5_4 106.6(8) . . ?
F6_4 C3_4 F5_4 107.9(10) . . ?
F4_4 C3_4 C1_4 111.2(8) . . ?
F6_4 C3_4 C1_4 111.5(10) . . ?
F5_4 C3_4 C1_4 110.7(7) . . ?
F7_4 C4_4 F8_4 108.8(10) . . ?
F7_4 C4_4 F9_4 106.5(8) . . ?
F8_4 C4_4 F9_4 107.4(12) . . ?
F7_4 C4_4 C1_4 110.3(7) . . ?
F8_4 C4_4 C1_4 113.0(12) . . ?
F9_4 C4_4 C1_4 110.6(9) . . ?
C1_5 O1_5 Al3 152.6(3) . . ?
O1_5 C1_5 C2_5 109.7(3) . . ?
O1_5 C1_5 C4_5 107.6(3) . . ?
C2_5 C1_5 C4_5 109.9(4) . . ?
O1_5 C1_5 C3_5 111.9(3) . . ?
C2_5 C1_5 C3_5 108.8(3) . . ?
C4_5 C1_5 C3_5 108.9(4) . . ?
F3_5 C2_5 F1_5 108.0(4) . . ?
F3_5 C2_5 F2_5 108.2(4) . . ?
F1_5 C2_5 F2_5 107.4(4) . . ?
F3_5 C2_5 C1_5 110.6(4) . . ?
F1_5 C2_5 C1_5 110.3(4) . . ?
F2_5 C2_5 C1_5 112.2(4) . . ?
F4_5 C3_5 F6_5 108.9(4) . . ?
F4_5 C3_5 F5_5 106.4(4) . . ?
F6_5 C3_5 F5_5 107.4(4) . . ?
F4_5 C3_5 C1_5 110.9(4) . . ?
F6_5 C3_5 C1_5 112.4(4) . . ?
F5_5 C3_5 C1_5 110.6(4) . . ?
F7_5 C4_5 F9_5 107.5(4) . . ?
F7_5 C4_5 F8_5 108.1(4) . . ?
F9_5 C4_5 F8_5 107.3(4) . . ?
F7_5 C4_5 C1_5 110.7(4) . . ?
F9_5 C4_5 C1_5 111.0(4) . . ?
F8_5 C4_5 C1_5 111.9(4) . . ?
C1_6 O1_6 Al3 143.7(3) . . ?
O1_6 C1_6 C4_6 109.0(3) . . ?
O1_6 C1_6 C3_6 111.1(3) . . ?
C4_6 C1_6 C3_6 109.2(3) . . ?
O1_6 C1_6 C2_6 108.5(3) . . ?
C4_6 C1_6 C2_6 110.0(3) . . ?
C3_6 C1_6 C2_6 109.0(3) . . ?
F2_6 C2_6 F3_6 108.7(3) . . ?
F2_6 C2_6 F1_6 107.8(3) . . ?
F3_6 C2_6 F1_6 107.0(3) . . ?
F2_6 C2_6 C1_6 111.8(3) . . ?
F3_6 C2_6 C1_6 111.1(3) . . ?
F1_6 C2_6 C1_6 110.2(3) . . ?
F4_6 C3_6 F5_6 106.9(3) . . ?
F4_6 C3_6 F6_6 107.4(3) . . ?
F5_6 C3_6 F6_6 107.7(3) . . ?
F4_6 C3_6 C1_6 110.6(3) . . ?
F5_6 C3_6 C1_6 111.4(3) . . ?
F6_6 C3_6 C1_6 112.6(3) . . ?
F9_6 C4_6 F8_6 106.7(3) . . ?
F9_6 C4_6 F7_6 107.5(4) . . ?
F8_6 C4_6 F7_6 108.3(4) . . ?
F9_6 C4_6 C1_6 111.3(3) . . ?
F8_6 C4_6 C1_6 112.9(3) . . ?
F7_6 C4_6 C1_6 109.9(3) . . ?
C1_7 O1_7 Al4 151.5(3) . . ?
O1_7 C1_7 C3_7 109.5(3) . . ?
O1_7 C1_7 C2_7 107.9(3) . . ?
C3_7 C1_7 C2_7 109.4(3) . . ?
O1_7 C1_7 C4_7 111.0(3) . . ?
C3_7 C1_7 C4_7 109.2(3) . . ?
C2_7 C1_7 C4_7 109.8(3) . . ?
F3_7 C2_7 F1_7 108.2(4) . . ?
F3_7 C2_7 F2_7 108.4(4) . . ?
F1_7 C2_7 F2_7 107.5(4) . . ?
F3_7 C2_7 C1_7 111.1(4) . . ?
F1_7 C2_7 C1_7 110.1(4) . . ?
F2_7 C2_7 C1_7 111.4(4) . . ?
F5_7 C3_7 F4_7 108.4(4) . . ?
F5_7 C3_7 F6_7 107.8(4) . . ?
F4_7 C3_7 F6_7 107.0(4) . . ?
F5_7 C3_7 C1_7 111.8(4) . . ?
F4_7 C3_7 C1_7 109.9(3) . . ?
F6_7 C3_7 C1_7 111.7(3) . . ?
F9_7 C4_7 F8_7 109.0(4) . . ?
F9_7 C4_7 F7_7 106.9(4) . . ?
F8_7 C4_7 F7_7 106.9(4) . . ?
F9_7 C4_7 C1_7 110.8(4) . . ?
F8_7 C4_7 C1_7 112.2(3) . . ?
F7_7 C4_7 C1_7 110.8(3) . . ?
C1_8 O1_8 Al4 149.6(3) . . ?
O1_8 C1_8 C2_8 109.1(3) . . ?
O1_8 C1_8 C4_8 110.4(3) . . ?
C2_8 C1_8 C4_8 109.4(3) . . ?
O1_8 C1_8 C3_8 108.1(3) . . ?
C2_8 C1_8 C3_8 110.1(3) . . ?
C4_8 C1_8 C3_8 109.6(3) . . ?
F1_8 C2_8 F2_8 107.9(4) . . ?
F1_8 C2_8 F3_8 107.5(4) . . ?
F2_8 C2_8 F3_8 107.2(4) . . ?
F1_8 C2_8 C1_8 111.1(3) . . ?
F2_8 C2_8 C1_8 113.4(4) . . ?
F3_8 C2_8 C1_8 109.5(4) . . ?
F4_8 C3_8 F6_8 108.1(4) . . ?
F4_8 C3_8 F5_8 108.1(4) . . ?
F6_8 C3_8 F5_8 107.6(4) . . ?
F4_8 C3_8 C1_8 111.1(4) . . ?
F6_8 C3_8 C1_8 111.6(4) . . ?
F5_8 C3_8 C1_8 110.2(4) . . ?
F9_8 C4_8 F7_8 107.8(4) . . ?
F9_8 C4_8 F8_8 107.6(4) . . ?
F7_8 C4_8 F8_8 107.8(3) . . ?
F9_8 C4_8 C1_8 110.0(3) . . ?
F7_8 C4_8 C1_8 111.6(3) . . ?
F8_8 C4_8 C1_8 111.9(3) . . ?
C1_9 O1_9 Al3 150.8(3) . . ?
O1_9 C1_9 C4_9 109.4(3) . . ?
O1_9 C1_9 C2_9 108.2(3) . . ?
C4_9 C1_9 C2_9 109.8(3) . . ?
O1_9 C1_9 C3_9 110.4(3) . . ?
C4_9 C1_9 C3_9 109.6(3) . . ?
C2_9 C1_9 C3_9 109.4(3) . . ?
F2_9 C2_9 F3_9 108.2(4) . . ?
F2_9 C2_9 F1_9 108.2(3) . . ?
F3_9 C2_9 F1_9 106.7(4) . . ?
F2_9 C2_9 C1_9 112.3(3) . . ?
F3_9 C2_9 C1_9 110.7(3) . . ?
F1_9 C2_9 C1_9 110.6(3) . . ?
F5_9 C3_9 F6_9 108.5(4) . . ?
F5_9 C3_9 F4_9 107.5(4) . . ?
F6_9 C3_9 F4_9 108.2(4) . . ?
F5_9 C3_9 C1_9 111.2(3) . . ?
F6_9 C3_9 C1_9 112.1(3) . . ?
F4_9 C3_9 C1_9 109.2(3) . . ?
F9_9 C4_9 F8_9 108.1(4) . . ?
F9_9 C4_9 F7_9 106.9(4) . . ?
F8_9 C4_9 F7_9 107.8(4) . . ?
F9_9 C4_9 C1_9 110.6(4) . . ?
F8_9 C4_9 C1_9 113.1(4) . . ?
F7_9 C4_9 C1_9 110.0(3) . . ?
C1_10 O1_10 Al1 147.4(3) . . ?
O1_10 C1_10 C3_10 109.4(3) . . ?
O1_10 C1_10 C2_10 108.6(3) . . ?
C3_10 C1_10 C2_10 108.9(3) . . ?
O1_10 C1_10 C4_10 111.9(3) . . ?
C3_10 C1_10 C4_10 108.8(3) . . ?
C2_10 C1_10 C4_10 109.2(3) . . ?
F3_10 C2_10 F1_10 107.7(4) . . ?
F3_10 C2_10 F2_10 108.3(4) . . ?
F1_10 C2_10 F2_10 108.7(4) . . ?
F3_10 C2_10 C1_10 110.6(3) . . ?
F1_10 C2_10 C1_10 110.2(4) . . ?
F2_10 C2_10 C1_10 111.3(3) . . ?
F5_10 C3_10 F4_10 107.2(4) . . ?
F5_10 C3_10 F6_10 107.2(4) . . ?
F4_10 C3_10 F6_10 107.1(4) . . ?
F5_10 C3_10 C1_10 111.6(4) . . ?
F4_10 C3_10 C1_10 110.7(3) . . ?
F6_10 C3_10 C1_10 112.8(3) . . ?
F9_10 C4_10 F8_10 107.7(4) . . ?
F9_10 C4_10 F7_10 108.2(4) . . ?
F8_10 C4_10 F7_10 107.5(4) . . ?
F9_10 C4_10 C1_10 110.2(3) . . ?
F8_10 C4_10 C1_10 112.4(3) . . ?
F7_10 C4_10 C1_10 110.7(3) . . ?
C1_11 O1_11 Al1 144.6(3) . . ?
O1_11 C1_11 C2_11 110.1(3) . . ?
O1_11 C1_11 C3_11 107.9(3) . . ?
C2_11 C1_11 C3_11 109.3(3) . . ?
O1_11 C1_11 C4_11 110.3(3) . . ?
C2_11 C1_11 C4_11 110.1(3) . . ?
C3_11 C1_11 C4_11 109.0(3) . . ?
F3_11 C2_11 F1_11 107.5(4) . . ?
F3_11 C2_11 F2_11 107.4(4) . . ?
F1_11 C2_11 F2_11 106.8(3) . . ?
F3_11 C2_11 C1_11 111.8(4) . . ?
F1_11 C2_11 C1_11 110.3(4) . . ?
F2_11 C2_11 C1_11 112.8(3) . . ?
F4_11 C3_11 F5_11 108.1(4) . . ?
F4_11 C3_11 F6_11 108.4(4) . . ?
F5_11 C3_11 F6_11 107.4(3) . . ?
F4_11 C3_11 C1_11 111.7(3) . . ?
F5_11 C3_11 C1_11 110.2(3) . . ?
F6_11 C3_11 C1_11 111.0(3) . . ?
F7_11 C4_11 F9_11 108.8(4) . . ?
F7_11 C4_11 F8_11 107.3(3) . . ?
F9_11 C4_11 F8_11 107.8(3) . . ?
F7_11 C4_11 C1_11 111.4(3) . . ?
F9_11 C4_11 C1_11 109.6(3) . . ?
F8_11 C4_11 C1_11 111.7(3) . . ?
C1_12 O1_12 Al2 147.7(3) . . ?
O1_12 C1_12 C4_12 109.8(3) . . ?
O1_12 C1_12 C3_12 107.9(3) . . ?
C4_12 C1_12 C3_12 110.0(3) . . ?
O1_12 C1_12 C2_12 111.2(3) . . ?
C4_12 C1_12 C2_12 108.7(3) . . ?
C3_12 C1_12 C2_12 109.3(3) . . ?
F3_12 C2_12 F1_12 107.8(4) . . ?
F3_12 C2_12 F2_12 107.7(4) . . ?
F1_12 C2_12 F2_12 106.6(4) . . ?
F3_12 C2_12 C1_12 110.6(3) . . ?
F1_12 C2_12 C1_12 111.6(3) . . ?
F2_12 C2_12 C1_12 112.4(3) . . ?
F4_12 C3_12 F6_12 108.0(4) . . ?
F4_12 C3_12 F5_12 108.3(4) . . ?
F6_12 C3_12 F5_12 107.8(4) . . ?
F4_12 C3_12 C1_12 110.6(3) . . ?
F6_12 C3_12 C1_12 112.2(4) . . ?
F5_12 C3_12 C1_12 109.9(4) . . ?
F9_12 C4_12 F7_12 108.1(4) . . ?
F9_12 C4_12 F8_12 107.6(4) . . ?
F7_12 C4_12 F8_12 107.3(3) . . ?
F9_12 C4_12 C1_12 110.1(3) . . ?
F7_12 C4_12 C1_12 111.1(3) . . ?
F8_12 C4_12 C1_12 112.4(3) . . ?
C1_13 O1_13 Al2 146.3(3) . . ?
O1_13 C1_13 C3_13 108.3(3) . . ?
O1_13 C1_13 C4_13 109.4(3) . . ?
C3_13 C1_13 C4_13 109.6(3) . . ?
O1_13 C1_13 C2_13 111.5(3) . . ?
C3_13 C1_13 C2_13 108.9(3) . . ?
C4_13 C1_13 C2_13 109.1(3) . . ?
F3_13 C2_13 F1_13 107.2(3) . . ?
F3_13 C2_13 F2_13 107.9(4) . . ?
F1_13 C2_13 F2_13 107.9(4) . . ?
F3_13 C2_13 C1_13 109.8(3) . . ?
F1_13 C2_13 C1_13 111.4(4) . . ?
F2_13 C2_13 C1_13 112.5(3) . . ?
F5_13 C3_13 F6_13 108.6(3) . . ?
F5_13 C3_13 F4_13 107.2(3) . . ?
F6_13 C3_13 F4_13 106.9(3) . . ?
F5_13 C3_13 C1_13 110.8(3) . . ?
F6_13 C3_13 C1_13 112.6(3) . . ?
F4_13 C3_13 C1_13 110.5(3) . . ?
F9_13 C4_13 F8_13 108.3(3) . . ?
F9_13 C4_13 F7_13 108.1(3) . . ?
F8_13 C4_13 F7_13 107.6(3) . . ?
F9_13 C4_13 C1_13 110.7(3) . . ?
F8_13 C4_13 C1_13 112.2(3) . . ?
F7_13 C4_13 C1_13 109.8(3) . . ?
C1_14 O1_14 Al2 149.1(3) . . ?
O1_14 C1_14 C3_14 110.0(3) . . ?
O1_14 C1_14 C2_14 109.4(3) . . ?
C3_14 C1_14 C2_14 110.0(3) . . ?
O1_14 C1_14 C4_14 109.0(3) . . ?
C3_14 C1_14 C4_14 109.6(3) . . ?
C2_14 C1_14 C4_14 108.8(3) . . ?
F2_14 C2_14 F3_14 108.4(4) . . ?
F2_14 C2_14 F1_14 108.4(4) . . ?
F3_14 C2_14 F1_14 107.7(4) . . ?
F2_14 C2_14 C1_14 112.2(4) . . ?
F3_14 C2_14 C1_14 110.1(3) . . ?
F1_14 C2_14 C1_14 110.0(3) . . ?
F4_14 C3_14 F5_14 108.0(4) . . ?
F4_14 C3_14 F6_14 107.5(4) . . ?
F5_14 C3_14 F6_14 107.6(4) . . ?
F4_14 C3_14 C1_14 109.7(3) . . ?
F5_14 C3_14 C1_14 110.2(4) . . ?
F6_14 C3_14 C1_14 113.6(3) . . ?
F9_14 C4_14 F7_14 108.4(4) . . ?
F9_14 C4_14 F8_14 108.2(3) . . ?
F7_14 C4_14 F8_14 107.3(3) . . ?
F9_14 C4_14 C1_14 110.8(3) . . ?
F7_14 C4_14 C1_14 110.7(3) . . ?
F8_14 C4_14 C1_14 111.3(3) . . ?

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
F1 C1 C2 F2 -1.4(7) . . . . ?
C6 C1 C2 F2 178.9(4) . . . . ?
F1 C1 C2 C3 178.9(4) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
F2 C2 C3 F3 2.3(7) . . . . ?
C1 C2 C3 F3 -178.0(4) . . . . ?
F2 C2 C3 C4 -178.1(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
F3 C3 C4 F4 -1.2(7) . . . . ?
C2 C3 C4 F4 179.3(4) . . . . ?
F3 C3 C4 C5 178.7(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
F4 C4 C5 F5 0.9(7) . . . . ?
C3 C4 C5 F5 -178.9(4) . . . . ?
F4 C4 C5 C6 179.2(4) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
F5 C5 C6 C1 179.8(4) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
F5 C5 C6 Xe2 2.6(6) . . . . ?
C4 C5 C6 Xe2 -175.7(3) . . . . ?
F1 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
F1 C1 C6 Xe2 -3.3(5) . . . . ?
C2 C1 C6 Xe2 176.4(3) . . . . ?
F7 C7 C8 F8 -0.2(6) . . . . ?
C12 C7 C8 F8 180.0(4) . . . . ?
F7 C7 C8 C9 -179.2(4) . . . . ?
C12 C7 C8 C9 0.9(6) . . . . ?
F8 C8 C9 F9 0.4(6) . . . . ?
C7 C8 C9 F9 179.4(4) . . . . ?
F8 C8 C9 C10 -178.7(4) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
F9 C9 C10 F10 -0.1(6) . . . . ?
C8 C9 C10 F10 178.9(4) . . . . ?
F9 C9 C10 C11 179.7(4) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
F10 C10 C11 C12 -179.2(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
F10 C10 C11 Xe1 0.4(5) . . . . ?
C9 C10 C11 Xe1 -179.5(3) . . . . ?
F7 C7 C12 F6 0.2(6) . . . . ?
C8 C7 C12 F6 -180.0(4) . . . . ?
F7 C7 C12 C11 179.0(4) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
C10 C11 C12 F6 179.0(4) . . . . ?
Xe1 C11 C12 F6 -0.5(5) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
Xe1 C11 C12 C7 -179.3(3) . . . . ?
O1_11 Al1 O1_1 C1_1 -48(4) . . . . ?
O1_10 Al1 O1_1 C1_1 180(4) . . . . ?
F11 Al1 O1_1 C1_1 64(4) . . . . ?
Al1 O1_1 C1_1 C2_1 100(4) . . . . ?
Al1 O1_1 C1_1 C4_1 -21(4) . . . . ?
Al1 O1_1 C1_1 C3_1 -141(4) . . . . ?
O1_1 C1_1 C2_1 F1_1 -76.6(15) . . . . ?
C4_1 C1_1 C2_1 F1_1 44.5(10) . . . . ?
C3_1 C1_1 C2_1 F1_1 165.4(8) . . . . ?
O1_1 C1_1 C2_1 F2_1 164.6(16) . . . . ?
C4_1 C1_1 C2_1 F2_1 -74.3(13) . . . . ?
C3_1 C1_1 C2_1 F2_1 46.6(13) . . . . ?
O1_1 C1_1 C2_1 F3_1 43.2(15) . . . . ?
C4_1 C1_1 C2_1 F3_1 164.3(9) . . . . ?
C3_1 C1_1 C2_1 F3_1 -74.8(10) . . . . ?
O1_1 C1_1 C3_1 F5_1 -75.4(14) . . . . ?
C2_1 C1_1 C3_1 F5_1 43.6(10) . . . . ?
C4_1 C1_1 C3_1 F5_1 164.7(8) . . . . ?
O1_1 C1_1 C3_1 F4_1 43.0(16) . . . . ?
C2_1 C1_1 C3_1 F4_1 162.0(10) . . . . ?
C4_1 C1_1 C3_1 F4_1 -76.8(11) . . . . ?
O1_1 C1_1 C3_1 F6_1 161.0(17) . . . . ?
C2_1 C1_1 C3_1 F6_1 -80.0(14) . . . . ?
C4_1 C1_1 C3_1 F6_1 41.2(14) . . . . ?
O1_1 C1_1 C4_1 F8_1 163.5(17) . . . . ?
C2_1 C1_1 C4_1 F8_1 42.6(14) . . . . ?
C3_1 C1_1 C4_1 F8_1 -77.9(14) . . . . ?
O1_1 C1_1 C4_1 F7_1 -73.8(15) . . . . ?
C2_1 C1_1 C4_1 F7_1 165.3(8) . . . . ?
C3_1 C1_1 C4_1 F7_1 44.8(10) . . . . ?
O1_1 C1_1 C4_1 F9_1 43.5(16) . . . . ?
C2_1 C1_1 C4_1 F9_1 -77.3(11) . . . . ?
C3_1 C1_1 C4_1 F9_1 162.2(10) . . . . ?
O1_7 Al4 O1_2 C1_2 65(3) . . . . ?
O1_8 Al4 O1_2 C1_2 -67(3) . . . . ?
F12 Al4 O1_2 C1_2 177(3) . . . . ?
Al4 O1_2 C1_2 C2_2 13(4) . . . . ?
Al4 O1_2 C1_2 C3_2 132(3) . . . . ?
Al4 O1_2 C1_2 C4_2 -108(3) . . . . ?
O1_2 C1_2 C2_2 F3_2 42.3(15) . . . . ?
C3_2 C1_2 C2_2 F3_2 -76.2(10) . . . . ?
C4_2 C1_2 C2_2 F3_2 162.6(8) . . . . ?
O1_2 C1_2 C2_2 F1_2 -77.8(14) . . . . ?
C3_2 C1_2 C2_2 F1_2 163.7(8) . . . . ?
C4_2 C1_2 C2_2 F1_2 42.5(11) . . . . ?
O1_2 C1_2 C2_2 F2_2 162.9(14) . . . . ?
C3_2 C1_2 C2_2 F2_2 44.4(12) . . . . ?
C4_2 C1_2 C2_2 F2_2 -76.8(11) . . . . ?
O1_2 C1_2 C3_2 F5_2 -75.8(14) . . . . ?
C2_2 C1_2 C3_2 F5_2 45.0(11) . . . . ?
C4_2 C1_2 C3_2 F5_2 165.6(8) . . . . ?
O1_2 C1_2 C3_2 F4_2 44.6(14) . . . . ?
C2_2 C1_2 C3_2 F4_2 165.4(8) . . . . ?
C4_2 C1_2 C3_2 F4_2 -74.0(10) . . . . ?
O1_2 C1_2 C3_2 F6_2 164.0(14) . . . . ?
C2_2 C1_2 C3_2 F6_2 -75.2(12) . . . . ?
C4_2 C1_2 C3_2 F6_2 45.4(12) . . . . ?
O1_2 C1_2 C4_2 F9_2 48.3(15) . . . . ?
C2_2 C1_2 C4_2 F9_2 -73.6(10) . . . . ?
C3_2 C1_2 C4_2 F9_2 166.3(9) . . . . ?
O1_2 C1_2 C4_2 F7_2 -71.1(14) . . . . ?
C2_2 C1_2 C4_2 F7_2 167.0(9) . . . . ?
C3_2 C1_2 C4_2 F7_2 46.9(11) . . . . ?
O1_2 C1_2 C4_2 F8_2 169.4(16) . . . . ?
C2_2 C1_2 C4_2 F8_2 47.5(14) . . . . ?
C3_2 C1_2 C4_2 F8_2 -72.6(14) . . . . ?
O1_7 Al4 O1_3 C1_3 70(4) . . . . ?
O1_8 Al4 O1_3 C1_3 -62(4) . . . . ?
F12 Al4 O1_3 C1_3 -179(4) . . . . ?
Al4 O1_3 C1_3 C3_3 -100(4) . . . . ?
Al4 O1_3 C1_3 C4_3 140(4) . . . . ?
Al4 O1_3 C1_3 C2_3 20(4) . . . . ?
O1_3 C1_3 C2_3 F3_3 -41.8(17) . . . . ?
C3_3 C1_3 C2_3 F3_3 79.1(11) . . . . ?
C4_3 C1_3 C2_3 F3_3 -160.9(10) . . . . ?
O1_3 C1_3 C2_3 F1_3 77.2(17) . . . . ?
C3_3 C1_3 C2_3 F1_3 -161.9(10) . . . . ?
C4_3 C1_3 C2_3 F1_3 -41.9(12) . . . . ?
O1_3 C1_3 C2_3 F2_3 -161.8(17) . . . . ?
C3_3 C1_3 C2_3 F2_3 -40.9(13) . . . . ?
C4_3 C1_3 C2_3 F2_3 79.1(13) . . . . ?
O1_3 C1_3 C3_3 F4_3 -46.7(18) . . . . ?
C4_3 C1_3 C3_3 F4_3 71.9(12) . . . . ?
C2_3 C1_3 C3_3 F4_3 -168.4(10) . . . . ?
O1_3 C1_3 C3_3 F5_3 72.4(17) . . . . ?
C4_3 C1_3 C3_3 F5_3 -169.0(10) . . . . ?
C2_3 C1_3 C3_3 F5_3 -49.3(12) . . . . ?
O1_3 C1_3 C3_3 F6_3 -167.5(19) . . . . ?
C4_3 C1_3 C3_3 F6_3 -48.9(15) . . . . ?
C2_3 C1_3 C3_3 F6_3 70.9(15) . . . . ?
O1_3 C1_3 C4_3 F9_3 -46.6(17) . . . . ?
C3_3 C1_3 C4_3 F9_3 -166.1(10) . . . . ?
C2_3 C1_3 C4_3 F9_3 74.2(12) . . . . ?
O1_3 C1_3 C4_3 F7_3 72.5(17) . . . . ?
C3_3 C1_3 C4_3 F7_3 -47.0(12) . . . . ?
C2_3 C1_3 C4_3 F7_3 -166.7(10) . . . . ?
O1_3 C1_3 C4_3 F8_3 -167.6(18) . . . . ?
C3_3 C1_3 C4_3 F8_3 72.9(14) . . . . ?
C2_3 C1_3 C4_3 F8_3 -46.8(15) . . . . ?
O1_11 Al1 O1_4 C1_4 -45(5) . . . . ?
O1_10 Al1 O1_4 C1_4 -178(4) . . . . ?
F11 Al1 O1_4 C1_4 67(4) . . . . ?
Al1 O1_4 C1_4 C3_4 7(5) . . . . ?
Al1 O1_4 C1_4 C2_4 128(4) . . . . ?
Al1 O1_4 C1_4 C4_4 -114(4) . . . . ?
O1_4 C1_4 C2_4 F1_4 74.1(14) . . . . ?
C3_4 C1_4 C2_4 F1_4 -163.8(8) . . . . ?
C4_4 C1_4 C2_4 F1_4 -44.2(10) . . . . ?
O1_4 C1_4 C2_4 F2_4 -165.2(16) . . . . ?
C3_4 C1_4 C2_4 F2_4 -43.1(13) . . . . ?
C4_4 C1_4 C2_4 F2_4 76.5(13) . . . . ?
O1_4 C1_4 C2_4 F3_4 -45.1(16) . . . . ?
C3_4 C1_4 C2_4 F3_4 77.0(11) . . . . ?
C4_4 C1_4 C2_4 F3_4 -163.4(9) . . . . ?
O1_4 C1_4 C3_4 F4_4 -41.7(16) . . . . ?
C2_4 C1_4 C3_4 F4_4 -162.8(9) . . . . ?
C4_4 C1_4 C3_4 F4_4 78.1(10) . . . . ?
O1_4 C1_4 C3_4 F6_4 -163.3(16) . . . . ?
C2_4 C1_4 C3_4 F6_4 75.7(13) . . . . ?
C4_4 C1_4 C3_4 F6_4 -43.5(13) . . . . ?
O1_4 C1_4 C3_4 F5_4 76.5(15) . . . . ?
C2_4 C1_4 C3_4 F5_4 -44.5(10) . . . . ?
C4_4 C1_4 C3_4 F5_4 -163.6(7) . . . . ?
O1_4 C1_4 C4_4 F7_4 79.4(15) . . . . ?
C3_4 C1_4 C4_4 F7_4 -41.9(10) . . . . ?
C2_4 C1_4 C4_4 F7_4 -162.0(8) . . . . ?
O1_4 C1_4 C4_4 F8_4 -158.5(16) . . . . ?
C3_4 C1_4 C4_4 F8_4 80.2(13) . . . . ?
C2_4 C1_4 C4_4 F8_4 -39.9(13) . . . . ?
O1_4 C1_4 C4_4 F9_4 -38.1(16) . . . . ?
C3_4 C1_4 C4_4 F9_4 -159.4(9) . . . . ?
C2_4 C1_4 C4_4 F9_4 80.5(10) . . . . ?
O1_9 Al3 O1_5 C1_5 1.0(7) . . . . ?
O1_6 Al3 O1_5 C1_5 135.7(6) . . . . ?
F12 Al3 O1_5 C1_5 -115.5(6) . . . . ?
Al3 O1_5 C1_5 C2_5 100.7(6) . . . . ?
Al3 O1_5 C1_5 C4_5 -139.8(6) . . . . ?
Al3 O1_5 C1_5 C3_5 -20.2(8) . . . . ?
O1_5 C1_5 C2_5 F3_5 -42.1(5) . . . . ?
C4_5 C1_5 C2_5 F3_5 -160.1(4) . . . . ?
C3_5 C1_5 C2_5 F3_5 80.7(5) . . . . ?
O1_5 C1_5 C2_5 F1_5 77.4(5) . . . . ?
C4_5 C1_5 C2_5 F1_5 -40.7(5) . . . . ?
C3_5 C1_5 C2_5 F1_5 -159.9(4) . . . . ?
O1_5 C1_5 C2_5 F2_5 -163.0(4) . . . . ?
C4_5 C1_5 C2_5 F2_5 79.0(5) . . . . ?
C3_5 C1_5 C2_5 F2_5 -40.2(5) . . . . ?
O1_5 C1_5 C3_5 F4_5 -39.7(5) . . . . ?
C2_5 C1_5 C3_5 F4_5 -161.1(4) . . . . ?
C4_5 C1_5 C3_5 F4_5 79.1(5) . . . . ?
O1_5 C1_5 C3_5 F6_5 -161.9(4) . . . . ?
C2_5 C1_5 C3_5 F6_5 76.7(5) . . . . ?
C4_5 C1_5 C3_5 F6_5 -43.1(5) . . . . ?
O1_5 C1_5 C3_5 F5_5 78.1(4) . . . . ?
C2_5 C1_5 C3_5 F5_5 -43.3(5) . . . . ?
C4_5 C1_5 C3_5 F5_5 -163.1(4) . . . . ?
O1_5 C1_5 C4_5 F7_5 75.4(5) . . . . ?
C2_5 C1_5 C4_5 F7_5 -165.2(4) . . . . ?
C3_5 C1_5 C4_5 F7_5 -46.1(5) . . . . ?
O1_5 C1_5 C4_5 F9_5 -43.9(5) . . . . ?
C2_5 C1_5 C4_5 F9_5 75.4(5) . . . . ?
C3_5 C1_5 C4_5 F9_5 -165.4(4) . . . . ?
O1_5 C1_5 C4_5 F8_5 -163.8(4) . . . . ?
C2_5 C1_5 C4_5 F8_5 -44.5(5) . . . . ?
C3_5 C1_5 C4_5 F8_5 74.7(5) . . . . ?
O1_9 Al3 O1_6 C1_6 65.7(5) . . . . ?
O1_5 Al3 O1_6 C1_6 -67.3(5) . . . . ?
F12 Al3 O1_6 C1_6 -177.5(4) . . . . ?
Al3 O1_6 C1_6 C4_6 96.8(5) . . . . ?
Al3 O1_6 C1_6 C3_6 -23.6(6) . . . . ?
Al3 O1_6 C1_6 C2_6 -143.5(4) . . . . ?
O1_6 C1_6 C2_6 F2_6 169.2(3) . . . . ?
C4_6 C1_6 C2_6 F2_6 -71.6(4) . . . . ?
C3_6 C1_6 C2_6 F2_6 48.0(4) . . . . ?
O1_6 C1_6 C2_6 F3_6 47.5(4) . . . . ?
C4_6 C1_6 C2_6 F3_6 166.7(3) . . . . ?
C3_6 C1_6 C2_6 F3_6 -73.7(4) . . . . ?
O1_6 C1_6 C2_6 F1_6 -70.9(4) . . . . ?
C4_6 C1_6 C2_6 F1_6 48.3(4) . . . . ?
C3_6 C1_6 C2_6 F1_6 167.9(3) . . . . ?
O1_6 C1_6 C3_6 F4_6 41.5(4) . . . . ?
C4_6 C1_6 C3_6 F4_6 -78.7(4) . . . . ?
C2_6 C1_6 C3_6 F4_6 161.1(3) . . . . ?
O1_6 C1_6 C3_6 F5_6 -77.2(4) . . . . ?
C4_6 C1_6 C3_6 F5_6 162.5(3) . . . . ?
C2_6 C1_6 C3_6 F5_6 42.4(4) . . . . ?
O1_6 C1_6 C3_6 F6_6 161.6(3) . . . . ?
C4_6 C1_6 C3_6 F6_6 41.4(5) . . . . ?
C2_6 C1_6 C3_6 F6_6 -78.8(4) . . . . ?
O1_6 C1_6 C4_6 F9_6 46.9(4) . . . . ?
C3_6 C1_6 C4_6 F9_6 168.5(3) . . . . ?
C2_6 C1_6 C4_6 F9_6 -71.9(4) . . . . ?
O1_6 C1_6 C4_6 F8_6 166.9(3) . . . . ?
C3_6 C1_6 C4_6 F8_6 -71.5(4) . . . . ?
C2_6 C1_6 C4_6 F8_6 48.1(5) . . . . ?
O1_6 C1_6 C4_6 F7_6 -72.0(4) . . . . ?
C3_6 C1_6 C4_6 F7_6 49.5(4) . . . . ?
C2_6 C1_6 C4_6 F7_6 169.1(3) . . . . ?
O1_2 Al4 O1_7 C1_7 -127.7(11) . . . . ?
O1_8 Al4 O1_7 C1_7 5.5(7) . . . . ?
O1_3 Al4 O1_7 C1_7 -128.8(12) . . . . ?
F12 Al4 O1_7 C1_7 121.4(6) . . . . ?
Al4 O1_7 C1_7 C3_7 -99.5(6) . . . . ?
Al4 O1_7 C1_7 C2_7 141.6(6) . . . . ?
Al4 O1_7 C1_7 C4_7 21.2(8) . . . . ?
O1_7 C1_7 C2_7 F3_7 42.6(5) . . . . ?
C3_7 C1_7 C2_7 F3_7 -76.4(4) . . . . ?
C4_7 C1_7 C2_7 F3_7 163.8(4) . . . . ?
O1_7 C1_7 C2_7 F1_7 -77.3(4) . . . . ?
C3_7 C1_7 C2_7 F1_7 163.7(4) . . . . ?
C4_7 C1_7 C2_7 F1_7 43.9(5) . . . . ?
O1_7 C1_7 C2_7 F2_7 163.5(4) . . . . ?
C3_7 C1_7 C2_7 F2_7 44.5(5) . . . . ?
C4_7 C1_7 C2_7 F2_7 -75.3(5) . . . . ?
O1_7 C1_7 C3_7 F5_7 -74.0(4) . . . . ?
C2_7 C1_7 C3_7 F5_7 44.1(5) . . . . ?
C4_7 C1_7 C3_7 F5_7 164.2(3) . . . . ?
O1_7 C1_7 C3_7 F4_7 46.5(5) . . . . ?
C2_7 C1_7 C3_7 F4_7 164.5(4) . . . . ?
C4_7 C1_7 C3_7 F4_7 -75.3(4) . . . . ?
O1_7 C1_7 C3_7 F6_7 165.2(3) . . . . ?
C2_7 C1_7 C3_7 F6_7 -76.8(4) . . . . ?
C4_7 C1_7 C3_7 F6_7 43.3(5) . . . . ?
O1_7 C1_7 C4_7 F9_7 39.9(5) . . . . ?
C3_7 C1_7 C4_7 F9_7 160.8(3) . . . . ?
C2_7 C1_7 C4_7 F9_7 -79.3(4) . . . . ?
O1_7 C1_7 C4_7 F8_7 162.1(4) . . . . ?
C3_7 C1_7 C4_7 F8_7 -77.1(5) . . . . ?
C2_7 C1_7 C4_7 F8_7 42.9(5) . . . . ?
O1_7 C1_7 C4_7 F7_7 -78.5(4) . . . . ?
C3_7 C1_7 C4_7 F7_7 42.4(4) . . . . ?
C2_7 C1_7 C4_7 F7_7 162.3(3) . . . . ?
O1_7 Al4 O1_8 C1_8 141.5(5) . . . . ?
O1_2 Al4 O1_8 C1_8 -84.8(11) . . . . ?
O1_3 Al4 O1_8 C1_8 -85.2(13) . . . . ?
F12 Al4 O1_8 C1_8 27.9(6) . . . . ?
Al4 O1_8 C1_8 C2_8 -58.5(7) . . . . ?
Al4 O1_8 C1_8 C4_8 61.7(7) . . . . ?
Al4 O1_8 C1_8 C3_8 -178.3(4) . . . . ?
O1_8 C1_8 C2_8 F1_8 78.2(4) . . . . ?
C4_8 C1_8 C2_8 F1_8 -42.7(5) . . . . ?
C3_8 C1_8 C2_8 F1_8 -163.2(3) . . . . ?
O1_8 C1_8 C2_8 F2_8 -160.0(4) . . . . ?
C4_8 C1_8 C2_8 F2_8 79.1(5) . . . . ?
C3_8 C1_8 C2_8 F2_8 -41.5(5) . . . . ?
O1_8 C1_8 C2_8 F3_8 -40.3(5) . . . . ?
C4_8 C1_8 C2_8 F3_8 -161.2(3) . . . . ?
C3_8 C1_8 C2_8 F3_8 78.2(4) . . . . ?
O1_8 C1_8 C3_8 F4_8 -44.0(5) . . . . ?
C2_8 C1_8 C3_8 F4_8 -163.1(4) . . . . ?
C4_8 C1_8 C3_8 F4_8 76.5(5) . . . . ?
O1_8 C1_8 C3_8 F6_8 -164.7(4) . . . . ?
C2_8 C1_8 C3_8 F6_8 76.1(5) . . . . ?
C4_8 C1_8 C3_8 F6_8 -44.3(5) . . . . ?
O1_8 C1_8 C3_8 F5_8 75.8(5) . . . . ?
C2_8 C1_8 C3_8 F5_8 -43.3(5) . . . . ?
C4_8 C1_8 C3_8 F5_8 -163.7(4) . . . . ?
O1_8 C1_8 C4_8 F9_8 -41.7(5) . . . . ?
C2_8 C1_8 C4_8 F9_8 78.3(4) . . . . ?
C3_8 C1_8 C4_8 F9_8 -160.8(4) . . . . ?
O1_8 C1_8 C4_8 F7_8 77.9(4) . . . . ?
C2_8 C1_8 C4_8 F7_8 -162.1(3) . . . . ?
C3_8 C1_8 C4_8 F7_8 -41.2(5) . . . . ?
O1_8 C1_8 C4_8 F8_8 -161.2(3) . . . . ?
C2_8 C1_8 C4_8 F8_8 -41.1(5) . . . . ?
C3_8 C1_8 C4_8 F8_8 79.7(4) . . . . ?
O1_5 Al3 O1_9 C1_9 -139.3(6) . . . . ?
O1_6 Al3 O1_9 C1_9 86.9(6) . . . . ?
F12 Al3 O1_9 C1_9 -25.8(6) . . . . ?
Al3 O1_9 C1_9 C4_9 59.2(7) . . . . ?
Al3 O1_9 C1_9 C2_9 178.8(5) . . . . ?
Al3 O1_9 C1_9 C3_9 -61.4(7) . . . . ?
O1_9 C1_9 C2_9 F2_9 166.7(3) . . . . ?
C4_9 C1_9 C2_9 F2_9 -73.9(4) . . . . ?
C3_9 C1_9 C2_9 F2_9 46.4(5) . . . . ?
O1_9 C1_9 C2_9 F3_9 45.7(4) . . . . ?
C4_9 C1_9 C2_9 F3_9 165.1(3) . . . . ?
C3_9 C1_9 C2_9 F3_9 -74.6(4) . . . . ?
O1_9 C1_9 C2_9 F1_9 -72.3(4) . . . . ?
C4_9 C1_9 C2_9 F1_9 47.0(5) . . . . ?
C3_9 C1_9 C2_9 F1_9 167.3(3) . . . . ?
O1_9 C1_9 C3_9 F5_9 -75.7(4) . . . . ?
C4_9 C1_9 C3_9 F5_9 163.8(3) . . . . ?
C2_9 C1_9 C3_9 F5_9 43.4(4) . . . . ?
O1_9 C1_9 C3_9 F6_9 162.6(3) . . . . ?
C4_9 C1_9 C3_9 F6_9 42.1(5) . . . . ?
C2_9 C1_9 C3_9 F6_9 -78.3(4) . . . . ?
O1_9 C1_9 C3_9 F4_9 42.8(5) . . . . ?
C4_9 C1_9 C3_9 F4_9 -77.8(4) . . . . ?
C2_9 C1_9 C3_9 F4_9 161.8(3) . . . . ?
O1_9 C1_9 C4_9 F9_9 40.7(5) . . . . ?
C2_9 C1_9 C4_9 F9_9 -78.0(4) . . . . ?
C3_9 C1_9 C4_9 F9_9 161.8(3) . . . . ?
O1_9 C1_9 C4_9 F8_9 162.1(4) . . . . ?
C2_9 C1_9 C4_9 F8_9 43.4(5) . . . . ?
C3_9 C1_9 C4_9 F8_9 -76.8(4) . . . . ?
O1_9 C1_9 C4_9 F7_9 -77.3(4) . . . . ?
C2_9 C1_9 C4_9 F7_9 164.1(3) . . . . ?
C3_9 C1_9 C4_9 F7_9 43.9(4) . . . . ?
O1_1 Al1 O1_10 C1_10 -7.1(11) . . . . ?
O1_11 Al1 O1_10 C1_10 -142.4(5) . . . . ?
O1_4 Al1 O1_10 C1_10 -7.0(11) . . . . ?
F11 Al1 O1_10 C1_10 108.5(5) . . . . ?
Al1 O1_10 C1_10 C3_10 -86.0(5) . . . . ?
Al1 O1_10 C1_10 C2_10 155.2(4) . . . . ?
Al1 O1_10 C1_10 C4_10 34.6(6) . . . . ?
O1_10 C1_10 C2_10 F3_10 41.8(5) . . . . ?
C3_10 C1_10 C2_10 F3_10 -77.3(4) . . . . ?
C4_10 C1_10 C2_10 F3_10 164.0(3) . . . . ?
O1_10 C1_10 C2_10 F1_10 -77.1(4) . . . . ?
C3_10 C1_10 C2_10 F1_10 163.8(3) . . . . ?
C4_10 C1_10 C2_10 F1_10 45.1(4) . . . . ?
O1_10 C1_10 C2_10 F2_10 162.2(3) . . . . ?
C3_10 C1_10 C2_10 F2_10 43.1(5) . . . . ?
C4_10 C1_10 C2_10 F2_10 -75.6(4) . . . . ?
O1_10 C1_10 C3_10 F5_10 -77.2(4) . . . . ?
C2_10 C1_10 C3_10 F5_10 41.3(4) . . . . ?
C4_10 C1_10 C3_10 F5_10 160.2(3) . . . . ?
O1_10 C1_10 C3_10 F4_10 42.0(5) . . . . ?
C2_10 C1_10 C3_10 F4_10 160.5(3) . . . . ?
C4_10 C1_10 C3_10 F4_10 -80.5(4) . . . . ?
O1_10 C1_10 C3_10 F6_10 162.0(3) . . . . ?
C2_10 C1_10 C3_10 F6_10 -79.5(4) . . . . ?
C4_10 C1_10 C3_10 F6_10 39.4(5) . . . . ?
O1_10 C1_10 C4_10 F9_10 40.2(5) . . . . ?
C3_10 C1_10 C4_10 F9_10 161.2(3) . . . . ?
C2_10 C1_10 C4_10 F9_10 -80.0(4) . . . . ?
O1_10 C1_10 C4_10 F8_10 160.3(3) . . . . ?
C3_10 C1_10 C4_10 F8_10 -78.7(4) . . . . ?
C2_10 C1_10 C4_10 F8_10 40.1(5) . . . . ?
O1_10 C1_10 C4_10 F7_10 -79.4(4) . . . . ?
C3_10 C1_10 C4_10 F7_10 41.6(4) . . . . ?
C2_10 C1_10 C4_10 F7_10 160.3(3) . . . . ?
O1_1 Al1 O1_11 C1_11 -90.3(11) . . . . ?
O1_4 Al1 O1_11 C1_11 -90.6(11) . . . . ?
O1_10 Al1 O1_11 C1_11 40.9(5) . . . . ?
F11 Al1 O1_11 C1_11 154.1(5) . . . . ?
Al1 O1_11 C1_11 C2_11 -66.0(6) . . . . ?
Al1 O1_11 C1_11 C3_11 174.7(4) . . . . ?
Al1 O1_11 C1_11 C4_11 55.7(6) . . . . ?
O1_11 C1_11 C2_11 F3_11 -39.4(5) . . . . ?
C3_11 C1_11 C2_11 F3_11 79.1(4) . . . . ?
C4_11 C1_11 C2_11 F3_11 -161.2(4) . . . . ?
O1_11 C1_11 C2_11 F1_11 80.3(4) . . . . ?
C3_11 C1_11 C2_11 F1_11 -161.3(3) . . . . ?
C4_11 C1_11 C2_11 F1_11 -41.6(4) . . . . ?
O1_11 C1_11 C2_11 F2_11 -160.5(3) . . . . ?
C3_11 C1_11 C2_11 F2_11 -42.1(5) . . . . ?
C4_11 C1_11 C2_11 F2_11 77.7(4) . . . . ?
O1_11 C1_11 C3_11 F4_11 -45.1(4) . . . . ?
C2_11 C1_11 C3_11 F4_11 -164.9(3) . . . . ?
C4_11 C1_11 C3_11 F4_11 74.7(4) . . . . ?
O1_11 C1_11 C3_11 F5_11 75.0(4) . . . . ?
C2_11 C1_11 C3_11 F5_11 -44.8(4) . . . . ?
C4_11 C1_11 C3_11 F5_11 -165.2(3) . . . . ?
O1_11 C1_11 C3_11 F6_11 -166.1(3) . . . . ?
C2_11 C1_11 C3_11 F6_11 74.1(4) . . . . ?
C4_11 C1_11 C3_11 F6_11 -46.4(5) . . . . ?
O1_11 C1_11 C4_11 F7_11 77.9(4) . . . . ?
C2_11 C1_11 C4_11 F7_11 -160.4(3) . . . . ?
C3_11 C1_11 C4_11 F7_11 -40.4(4) . . . . ?
O1_11 C1_11 C4_11 F9_11 -42.6(4) . . . . ?
C2_11 C1_11 C4_11 F9_11 79.1(4) . . . . ?
C3_11 C1_11 C4_11 F9_11 -160.9(3) . . . . ?
O1_11 C1_11 C4_11 F8_11 -162.0(3) . . . . ?
C2_11 C1_11 C4_11 F8_11 -40.3(5) . . . . ?
C3_11 C1_11 C4_11 F8_11 79.7(4) . . . . ?
O1_13 Al2 O1_12 C1_12 148.6(5) . . . . ?
O1_14 Al2 O1_12 C1_12 14.0(6) . . . . ?
F11 Al2 O1_12 C1_12 -102.1(5) . . . . ?
Al2 O1_12 C1_12 C4_12 77.1(6) . . . . ?
Al2 O1_12 C1_12 C3_12 -163.0(4) . . . . ?
Al2 O1_12 C1_12 C2_12 -43.2(6) . . . . ?
O1_12 C1_12 C2_12 F3_12 -39.9(5) . . . . ?
C4_12 C1_12 C2_12 F3_12 -160.9(3) . . . . ?
C3_12 C1_12 C2_12 F3_12 79.1(4) . . . . ?
O1_12 C1_12 C2_12 F1_12 80.1(4) . . . . ?
C4_12 C1_12 C2_12 F1_12 -40.9(4) . . . . ?
C3_12 C1_12 C2_12 F1_12 -160.9(3) . . . . ?
O1_12 C1_12 C2_12 F2_12 -160.3(4) . . . . ?
C4_12 C1_12 C2_12 F2_12 78.7(4) . . . . ?
C3_12 C1_12 C2_12 F2_12 -41.3(5) . . . . ?
O1_12 C1_12 C3_12 F4_12 -44.2(5) . . . . ?
C4_12 C1_12 C3_12 F4_12 75.6(4) . . . . ?
C2_12 C1_12 C3_12 F4_12 -165.2(3) . . . . ?
O1_12 C1_12 C3_12 F6_12 -164.8(3) . . . . ?
C4_12 C1_12 C3_12 F6_12 -45.1(5) . . . . ?
C2_12 C1_12 C3_12 F6_12 74.1(4) . . . . ?
O1_12 C1_12 C3_12 F5_12 75.3(4) . . . . ?
C4_12 C1_12 C3_12 F5_12 -164.9(4) . . . . ?
C2_12 C1_12 C3_12 F5_12 -45.7(5) . . . . ?
O1_12 C1_12 C4_12 F9_12 -45.3(4) . . . . ?
C3_12 C1_12 C4_12 F9_12 -163.9(3) . . . . ?
C2_12 C1_12 C4_12 F9_12 76.5(4) . . . . ?
O1_12 C1_12 C4_12 F7_12 74.4(4) . . . . ?
C3_12 C1_12 C4_12 F7_12 -44.2(5) . . . . ?
C2_12 C1_12 C4_12 F7_12 -163.8(3) . . . . ?
O1_12 C1_12 C4_12 F8_12 -165.3(3) . . . . ?
C3_12 C1_12 C4_12 F8_12 76.1(4) . . . . ?
C2_12 C1_12 C4_12 F8_12 -43.5(5) . . . . ?
O1_12 Al2 O1_13 C1_13 -55.1(5) . . . . ?
O1_14 Al2 O1_13 C1_13 74.3(5) . . . . ?
F11 Al2 O1_13 C1_13 -170.1(5) . . . . ?
Al2 O1_13 C1_13 C3_13 -125.2(5) . . . . ?
Al2 O1_13 C1_13 C4_13 115.4(5) . . . . ?
Al2 O1_13 C1_13 C2_13 -5.4(7) . . . . ?
O1_13 C1_13 C2_13 F3_13 -38.8(5) . . . . ?
C3_13 C1_13 C2_13 F3_13 80.7(4) . . . . ?
C4_13 C1_13 C2_13 F3_13 -159.7(3) . . . . ?
O1_13 C1_13 C2_13 F1_13 79.7(4) . . . . ?
C3_13 C1_13 C2_13 F1_13 -160.8(3) . . . . ?
C4_13 C1_13 C2_13 F1_13 -41.2(4) . . . . ?
O1_13 C1_13 C2_13 F2_13 -159.0(4) . . . . ?
C3_13 C1_13 C2_13 F2_13 -39.5(5) . . . . ?
C4_13 C1_13 C2_13 F2_13 80.1(4) . . . . ?
O1_13 C1_13 C3_13 F5_13 78.3(4) . . . . ?
C4_13 C1_13 C3_13 F5_13 -162.4(3) . . . . ?
C2_13 C1_13 C3_13 F5_13 -43.1(4) . . . . ?
O1_13 C1_13 C3_13 F6_13 -159.8(3) . . . . ?
C4_13 C1_13 C3_13 F6_13 -40.5(4) . . . . ?
C2_13 C1_13 C3_13 F6_13 78.8(4) . . . . ?
O1_13 C1_13 C3_13 F4_13 -40.3(4) . . . . ?
C4_13 C1_13 C3_13 F4_13 78.9(4) . . . . ?
C2_13 C1_13 C3_13 F4_13 -161.8(3) . . . . ?
O1_13 C1_13 C4_13 F9_13 -47.7(4) . . . . ?
C3_13 C1_13 C4_13 F9_13 -166.4(3) . . . . ?
C2_13 C1_13 C4_13 F9_13 74.5(4) . . . . ?
O1_13 C1_13 C4_13 F8_13 -168.8(3) . . . . ?
C3_13 C1_13 C4_13 F8_13 72.5(4) . . . . ?
C2_13 C1_13 C4_13 F8_13 -46.6(4) . . . . ?
O1_13 C1_13 C4_13 F7_13 71.5(4) . . . . ?
C3_13 C1_13 C4_13 F7_13 -47.1(4) . . . . ?
C2_13 C1_13 C4_13 F7_13 -166.3(3) . . . . ?
O1_13 Al2 O1_14 C1_14 55.8(6) . . . . ?
O1_12 Al2 O1_14 C1_14 -174.0(5) . . . . ?
F11 Al2 O1_14 C1_14 -56.3(6) . . . . ?
Al2 O1_14 C1_14 C3_14 14.1(7) . . . . ?
Al2 O1_14 C1_14 C2_14 135.0(5) . . . . ?
Al2 O1_14 C1_14 C4_14 -106.1(5) . . . . ?
O1_14 C1_14 C2_14 F2_14 -163.7(3) . . . . ?
C3_14 C1_14 C2_14 F2_14 -42.8(5) . . . . ?
C4_14 C1_14 C2_14 F2_14 77.3(4) . . . . ?
O1_14 C1_14 C2_14 F3_14 -42.9(5) . . . . ?
C3_14 C1_14 C2_14 F3_14 78.0(4) . . . . ?
C4_14 C1_14 C2_14 F3_14 -161.9(3) . . . . ?
O1_14 C1_14 C2_14 F1_14 75.6(4) . . . . ?
C3_14 C1_14 C2_14 F1_14 -163.5(3) . . . . ?
C4_14 C1_14 C2_14 F1_14 -43.4(4) . . . . ?
O1_14 C1_14 C3_14 F4_14 -43.5(5) . . . . ?
C2_14 C1_14 C3_14 F4_14 -164.0(3) . . . . ?
C4_14 C1_14 C3_14 F4_14 76.4(4) . . . . ?
O1_14 C1_14 C3_14 F5_14 75.3(4) . . . . ?
C2_14 C1_14 C3_14 F5_14 -45.2(4) . . . . ?
C4_14 C1_14 C3_14 F5_14 -164.8(3) . . . . ?
O1_14 C1_14 C3_14 F6_14 -163.8(4) . . . . ?
C2_14 C1_14 C3_14 F6_14 75.6(5) . . . . ?
C4_14 C1_14 C3_14 F6_14 -43.9(5) . . . . ?
O1_14 C1_14 C4_14 F9_14 -41.4(4) . . . . ?
C3_14 C1_14 C4_14 F9_14 -161.9(3) . . . . ?
C2_14 C1_14 C4_14 F9_14 77.7(4) . . . . ?
O1_14 C1_14 C4_14 F7_14 78.9(4) . . . . ?
C3_14 C1_14 C4_14 F7_14 -41.6(5) . . . . ?
C2_14 C1_14 C4_14 F7_14 -162.0(3) . . . . ?
O1_14 C1_14 C4_14 F8_14 -161.9(3) . . . . ?
C3_14 C1_14 C4_14 F8_14 77.6(4) . . . . ?
C2_14 C1_14 C4_14 F8_14 -42.7(4) . . . . ?

####################################################################### 
# 
# 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_C2c_a
_database_code_depnum_ccdc_archive 'CCDC 2531335'
loop_
_audit_author_name
_audit_author_address
'Konstantin Kloiber'
;Albert Ludwigs University Freiburg im Breisgau
Germany
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C12 H8 F2, Al C16 F36 O4'
_chemical_formula_sum            'C28 H8 Al F38 O4'
_chemical_formula_weight         1157.294
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06458 0.05193 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   19.009(7)
_cell_length_b                   10.125(3)
_cell_length_c                   20.209(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.554(7)
_cell_angle_gamma                90
_cell_volume                     3665(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_exptl_absorpt_coefficient_mu    0.288
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_F_000             2255.558
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9915
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            86412
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9915
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3382
_reflns_number_total             5141
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5057
_refine_diff_density_min         -0.5125
_refine_diff_density_rms         0.1239
_refine_ls_d_res_high            0.7176
_refine_ls_d_res_low             9.5220
_refine_ls_goodness_of_fit_ref   1.0641
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     1681
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.9131
_refine_ls_shift/su_max          0.3180
_refine_ls_shift/su_mean         0.0245
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+3.9917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1046
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 C1_3-C2_3 \\sim C1_3-C3_3 \\sim C1_3-C4_3
 C1_4-C2_4 \\sim C1_4-C3_4 \\sim C1_4-C4_4
 with sigma of 0.02
 F1_2-C2_2 \\sim F2_2-C2_2 \\sim F3_2-C2_2 \\sim F4_2-C3_2 \\sim F5_2-C3_2
\\sim F6_2-C3_2 \\sim F7_2-
 C4_2 \\sim F8_2-C4_2 \\sim F9_2-C4_2
 F1_3-C2_3 \\sim F2_3-C2_3 \\sim F3_3-C2_3 \\sim F4_3-C3_3 \\sim F5_3-C3_3
\\sim F6_3-C3_3 \\sim F7_3-
 C4_3 \\sim F8_3-C4_3 \\sim F9_3-C4_3
 F1_4-C2_4 \\sim F2_4-C2_4 \\sim F3_4-C2_4 \\sim F4_4-C3_4 \\sim F5_4-C3_4
\\sim F6_4-C3_4 \\sim F7_4-
 C4_4 \\sim F8_4-C4_4 \\sim F9_4-C4_4
 with sigma of 0.02
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C2_2-C4_2
 C2_3-C3_3 \\sim C3_3-C4_3 \\sim C2_3-C4_3
 C2_4-C3_4 \\sim C3_4-C4_4 \\sim C2_4-C4_4
 with sigma of 0.04
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 O1_3-C2_3 \\sim O1_3-C3_3 \\sim O1_3-C4_3
 O1_4-C2_4 \\sim O1_4-C3_4 \\sim O1_4-C4_4
 with sigma of 0.04
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2 \\sim F7_2-
 F8_2 \\sim F8_2-F9_2 \\sim F9_2-F7_2
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F3_3-F1_3 \\sim F4_3-F5_3 \\sim F5_3-F6_3
\\sim F6_3-F4_3 \\sim F7_3-
 F8_3 \\sim F8_3-F9_3 \\sim F9_3-F7_3
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F3_4-F1_4 \\sim F4_4-F5_4 \\sim F5_4-F6_4
\\sim F6_4-F4_4 \\sim F7_4-
 F8_4 \\sim F8_4-F9_4 \\sim F9_4-F7_4
 with sigma of 0.04
 O1_2-C1_2
 O1_3-C1_3
 O1_4-C1_4
 with sigma of 0.02
 F1_2-C1_2 \\sim F2_2-C1_2 \\sim F3_2-C1_2 \\sim F4_2-C1_2 \\sim F5_2-C1_2
\\sim F6_2-C1_2 \\sim F7_2-
 C1_2 \\sim F8_2-C1_2 \\sim F9_2-C1_2
 F1_3-C1_3 \\sim F2_3-C1_3 \\sim F3_3-C1_3 \\sim F4_3-C1_3 \\sim F5_3-C1_3
\\sim F6_3-C1_3 \\sim F7_3-
 C1_3 \\sim F8_3-C1_3 \\sim F9_3-C1_3
 F1_4-C1_4 \\sim F2_4-C1_4 \\sim F3_4-C1_4 \\sim F4_4-C1_4 \\sim F5_4-C1_4
\\sim F6_4-C1_4 \\sim F7_4-
 C1_4 \\sim F8_4-C1_4 \\sim F9_4-C1_4
 with sigma of 0.04
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 with sigma of 0.02
 C1_1-C3_1 \\sim C1_1-C5_1 \\sim C3_1-C5_1 \\sim C2_1-C6_1 \\sim C2_1-C4_1
\\sim C4_1-C6_1
 with sigma of 0.04
 C2_1-F1_1 \\sim C6_1-F1_1
 with sigma of 0.04
 C1_1-F1_1
 with sigma of 0.02
3. Restrained planarity
 F1_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O1_2 \\sim C1_2 \\sim C2_2 \\sim F1_2 \\sim F2_2 \\sim F3_2 \\sim C3_2 \\sim
F4_2 \\sim F5_2 \\sim F6_2 \\sim C4_2 \\sim F7_2 \\sim F8_2 \\sim F9_2 \\sim
O1_4 \\sim C1_4 \\sim C2_4 \\sim F1_4 \\sim F2_4 \\sim F3_4 \\sim C3_4 \\sim
F4_4 \\sim F5_4 \\sim F6_4 \\sim C4_4 \\sim F7_4 \\sim F8_4 \\sim F9_4: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
5. Rigid body (RIGU) restrains
 F1_1, C1_1, C2_1, H2_1, C3_1, H3_1, C4_1, C5_1, H5_1, C6_1, H6_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2, O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4,
 F8_4, F9_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
F9_3}
{O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
F9_4}
as
{O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
F9_2} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
;
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
Al1 Al 0.5 0.51993(7) 0.75 0.02141(14) Uani 1.000000
F1_1 F 0.55187(7) 1.07546(11) 0.57295(7) 0.0479(3) Uani 1.000000
C1_1 C 0.60646(10) 1.12376(18) 0.55257(11) 0.0377(4) Uani 1.000000
C2_1 C 0.62030(11) 1.06559(19) 0.49659(11) 0.0416(5) Uani 1.000000
H2_1 H 0.59152(11) 0.99234(19) 0.47295(11) 0.0499(5) Uiso 1.000000
C3_1 C 0.67625(11) 1.11547(18) 0.47582(11) 0.0384(4) Uani 1.000000
H3_1 H 0.68622(11) 1.07607(18) 0.43722(11) 0.0461(5) Uiso 1.000000
C4_1 C 0.72001(10) 1.22492(17) 0.51050(9) 0.0322(4) Uani 1.000000
C5_1 C 0.70235(11) 1.28162(19) 0.56751(11) 0.0399(4) Uani 1.000000
H5_1 H 0.73002(11) 1.35571(19) 0.59141(11) 0.0478(5) Uiso 1.000000
C6_1 C 0.64636(11) 1.2317(2) 0.58859(11) 0.0428(5) Uani 1.000000
H6_1 H 0.63510(11) 1.2698(2) 0.62683(11) 0.0514(6) Uiso 1.000000
O1_2 O 0.56932(12) 0.6135(2) 0.73493(10) 0.0290(4) Uani 0.9567(15)
C1_2 C 0.59198(10) 0.69039(19) 0.69112(10) 0.0272(4) Uani 0.9567(15)
C2_2 C 0.60719(12) 0.83242(19) 0.72152(11) 0.0357(4) Uani 0.9567(15)
F1_2 F 0.54422(7) 0.89939(12) 0.70928(7) 0.0475(3) Uani 0.9567(15)
F2_2 F 0.65135(14) 0.90149(19) 0.69405(13) 0.0438(4) Uani 0.9567(15)
F3_2 F 0.64149(8) 0.82855(16) 0.79092(7) 0.0467(4) Uani 0.9567(15)
C3_2 C 0.66478(11) 0.63276(19) 0.68443(10) 0.0336(4) Uani 0.9567(15)
F4_2 F 0.65939(8) 0.50185(13) 0.67546(9) 0.0439(4) Uani 0.9567(15)
F5_2 F 0.72270(6) 0.65517(13) 0.74265(6) 0.0420(3) Uani 0.9567(15)
F6_2 F 0.68087(8) 0.68411(14) 0.63046(7) 0.0436(3) Uani 0.9567(15)
C4_2 C 0.53176(11) 0.69631(19) 0.61679(10) 0.0335(4) Uani 0.9567(15)
F7_2 F 0.53169(8) 0.58623(12) 0.58067(6) 0.0415(3) Uani 0.9567(15)
F8_2 F 0.54263(11) 0.7982(2) 0.57856(9) 0.0412(4) Uani 0.9567(15)
F9_2 F 0.46401(9) 0.70980(18) 0.62144(12) 0.0418(4) Uani 0.9567(15)
O1_3 O 0.45762(6) 0.42443(11) 0.67668(6) 0.0262(2) Uani 1.000000
C1_3 C 0.39790(9) 0.35515(16) 0.63620(8) 0.0262(3) Uani 1.000000
C2_3 C 0.40339(10) 0.34465(18) 0.56149(9) 0.0327(4) Uani 1.000000
F1_3 F 0.38238(6) 0.45790(11) 0.52609(5) 0.0400(3) Uani 1.000000
F2_3 F 0.35945(6) 0.24923(11) 0.52311(6) 0.0411(3) Uani 1.000000
F3_3 F 0.47273(6) 0.31958(11) 0.56431(5) 0.0374(2) Uani 1.000000
C3_3 C 0.39868(10) 0.21400(17) 0.66695(9) 0.0312(4) Uani 1.000000
F4_3 F 0.41232(6) 0.21919(11) 0.73569(5) 0.0385(3) Uani 1.000000
F5_3 F 0.45191(6) 0.13997(10) 0.65580(6) 0.0378(3) Uani 1.000000
F6_3 F 0.33385(6) 0.14978(10) 0.63818(6) 0.0398(3) Uani 1.000000
C4_3 C 0.32309(9) 0.42350(18) 0.63122(9) 0.0314(4) Uani 1.000000
F7_3 F 0.30627(6) 0.40422(11) 0.68930(6) 0.0392(3) Uani 1.000000
F8_3 F 0.26597(6) 0.37892(11) 0.57714(6) 0.0417(3) Uani 1.000000
F9_3 F 0.32766(6) 0.55375(10) 0.62297(6) 0.0379(3) Uani 1.000000
O1_4 O 0.561(3) 0.602(5) 0.729(2) 0.036(3) Uani 0.0433(15)
C1_4 C 0.5849(13) 0.687(3) 0.6891(13) 0.038(2) Uani 0.0433(15)
C2_4 C 0.5168(14) 0.760(3) 0.6375(14) 0.038(2) Uani 0.0433(15)
F1_4 F 0.456(2) 0.684(4) 0.618(3) 0.038(3) Uani 0.0433(15)
F2_4 F 0.529(3) 0.792(5) 0.5781(18) 0.038(4) Uani 0.0433(15)
F3_4 F 0.4993(14) 0.869(2) 0.6651(14) 0.040(3) Uani 0.0433(15)
C3_4 C 0.6394(13) 0.790(3) 0.7353(13) 0.039(2) Uani 0.0433(15)
F4_4 F 0.7084(11) 0.742(3) 0.7634(13) 0.042(3) Uani 0.0433(15)
F5_4 F 0.6146(17) 0.832(4) 0.7869(16) 0.039(4) Uani 0.0433(15)
F6_4 F 0.645(3) 0.902(4) 0.702(3) 0.040(4) Uani 0.0433(15)
C4_4 C 0.6212(13) 0.607(2) 0.6437(12) 0.039(2) Uani 0.0433(15)
F7_4 F 0.6762(16) 0.527(3) 0.6801(19) 0.039(3) Uani 0.0433(15)
F8_4 F 0.6521(16) 0.688(3) 0.6094(15) 0.041(3) Uani 0.0433(15)
F9_4 F 0.5711(14) 0.536(3) 0.5958(12) 0.042(3) Uani 0.0433(15)


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
Al1 O1_2 1.7307(17) 2_656 ?
Al1 O1_2 1.7307(17) . ?
Al1 O1_3 1.7264(12) 2_656 ?
Al1 O1_3 1.7264(12) . ?
Al1 O1_4 1.60(4) . ?
Al1 O1_4 1.60(4) 2_656 ?
F1_1 C1_1 1.331(2) . ?
C1_1 C2_1 1.376(3) . ?
C1_1 C6_1 1.389(3) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.364(3) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.422(2) . ?
C4_1 C4_1 1.436(4) 7_676 ?
C4_1 C5_1 1.424(3) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.369(3) . ?
C6_1 H6_1 0.9500 . ?
O1_2 C1_2 1.353(2) . ?
C1_2 C2_2 1.552(3) . ?
C1_2 C3_2 1.549(3) . ?
C1_2 C4_2 1.555(3) . ?
C2_2 F1_2 1.325(2) . ?
C2_2 F2_2 1.347(3) . ?
C2_2 F3_2 1.335(2) . ?
C3_2 F4_2 1.337(2) . ?
C3_2 F5_2 1.334(2) . ?
C3_2 F6_2 1.333(2) . ?
C4_2 F7_2 1.332(2) . ?
C4_2 F8_2 1.346(3) . ?
C4_2 F9_2 1.329(3) . ?
O1_3 C1_3 1.3522(19) . ?
C1_3 C2_3 1.551(2) . ?
C1_3 C3_3 1.556(2) . ?
C1_3 C4_3 1.554(2) . ?
C2_3 F1_3 1.340(2) . ?
C2_3 F2_3 1.341(2) . ?
C2_3 F3_3 1.325(2) . ?
C3_3 F4_3 1.326(2) . ?
C3_3 F5_3 1.338(2) . ?
C3_3 F6_3 1.342(2) . ?
C4_3 F7_3 1.330(2) . ?
C4_3 F8_3 1.335(2) . ?
C4_3 F9_3 1.336(2) . ?
O1_4 C1_4 1.36(2) . ?
C1_4 C2_4 1.552(16) . ?
C1_4 C3_4 1.541(16) . ?
C1_4 C4_4 1.547(16) . ?
C2_4 F1_4 1.339(16) . ?
C2_4 F2_4 1.336(16) . ?
C2_4 F3_4 1.325(16) . ?
C3_4 F4_4 1.334(16) . ?
C3_4 F5_4 1.351(16) . ?
C3_4 F6_4 1.344(16) . ?
C4_4 F7_4 1.334(16) . ?
C4_4 F8_4 1.331(16) . ?
C4_4 F9_4 1.322(16) . ?

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
O1_2 Al1 O1_2 113.62(16) 2_656 . ?
O1_3 Al1 O1_2 107.07(8) . 2_656 ?
O1_3 Al1 O1_2 107.07(8) 2_656 . ?
O1_3 Al1 O1_2 108.64(8) . . ?
O1_3 Al1 O1_2 108.64(8) 2_656 2_656 ?
O1_3 Al1 O1_3 111.88(8) 2_656 . ?
O1_4 Al1 O1_2 115(2) 2_656 . ?
O1_4 Al1 O1_2 5.2(19) 2_656 2_656 ?
O1_4 Al1 O1_2 115(2) . 2_656 ?
O1_4 Al1 O1_2 5.2(19) . . ?
O1_4 Al1 O1_3 103.5(18) 2_656 2_656 ?
O1_4 Al1 O1_3 110.4(19) . 2_656 ?
O1_4 Al1 O1_3 103.5(18) . . ?
O1_4 Al1 O1_3 110.4(19) 2_656 . ?
O1_4 Al1 O1_4 117(4) 2_656 . ?
C2_1 C1_1 F1_1 118.71(17) . . ?
C6_1 C1_1 F1_1 118.17(18) . . ?
C6_1 C1_1 C2_1 123.11(19) . . ?
H2_1 C2_1 C1_1 120.74(12) . . ?
C3_1 C2_1 C1_1 118.53(18) . . ?
C3_1 C2_1 H2_1 120.74(12) . . ?
H3_1 C3_1 C2_1 119.18(12) . . ?
C4_1 C3_1 C2_1 121.64(19) . . ?
C4_1 C3_1 H3_1 119.18(12) . . ?
C4_1 C4_1 C3_1 121.4(2) 7_676 . ?
C5_1 C4_1 C3_1 117.10(18) . . ?
H5_1 C5_1 C4_1 119.29(11) . . ?
C6_1 C5_1 C4_1 121.41(18) . . ?
C6_1 C5_1 H5_1 119.29(12) . . ?
C5_1 C6_1 C1_1 118.20(19) . . ?
H6_1 C6_1 C1_1 120.90(12) . . ?
H6_1 C6_1 C5_1 120.90(12) . . ?
C1_2 O1_2 Al1 149.09(16) . . ?
C2_2 C1_2 O1_2 109.38(17) . . ?
C3_2 C1_2 O1_2 109.26(17) . . ?
C3_2 C1_2 C2_2 109.27(15) . . ?
C4_2 C1_2 O1_2 111.20(16) . . ?
C4_2 C1_2 C2_2 109.02(16) . . ?
C4_2 C1_2 C3_2 108.69(16) . . ?
F1_2 C2_2 C1_2 111.29(16) . . ?
F2_2 C2_2 C1_2 112.15(18) . . ?
F2_2 C2_2 F1_2 107.82(18) . . ?
F3_2 C2_2 C1_2 110.45(17) . . ?
F3_2 C2_2 F1_2 107.71(17) . . ?
F3_2 C2_2 F2_2 107.21(19) . . ?
F4_2 C3_2 C1_2 110.80(16) . . ?
F5_2 C3_2 C1_2 110.89(16) . . ?
F5_2 C3_2 F4_2 106.93(16) . . ?
F6_2 C3_2 C1_2 112.39(16) . . ?
F6_2 C3_2 F4_2 107.69(17) . . ?
F6_2 C3_2 F5_2 107.91(15) . . ?
F7_2 C4_2 C1_2 111.25(16) . . ?
F8_2 C4_2 C1_2 112.29(16) . . ?
F8_2 C4_2 F7_2 107.40(17) . . ?
F9_2 C4_2 C1_2 110.67(17) . . ?
F9_2 C4_2 F7_2 107.54(16) . . ?
F9_2 C4_2 F8_2 107.48(18) . . ?
C1_3 O1_3 Al1 149.99(11) . . ?
C2_3 C1_3 O1_3 107.94(14) . . ?
C3_3 C1_3 O1_3 109.93(13) . . ?
C3_3 C1_3 C2_3 109.32(14) . . ?
C4_3 C1_3 O1_3 111.90(13) . . ?
C4_3 C1_3 C2_3 109.00(14) . . ?
C4_3 C1_3 C3_3 108.72(14) . . ?
F1_3 C2_3 C1_3 110.86(14) . . ?
F2_3 C2_3 C1_3 112.36(14) . . ?
F2_3 C2_3 F1_3 106.92(14) . . ?
F3_3 C2_3 C1_3 111.18(14) . . ?
F3_3 C2_3 F1_3 107.54(15) . . ?
F3_3 C2_3 F2_3 107.76(14) . . ?
F4_3 C3_3 C1_3 110.75(14) . . ?
F5_3 C3_3 C1_3 110.73(14) . . ?
F5_3 C3_3 F4_3 107.75(14) . . ?
F6_3 C3_3 C1_3 112.79(14) . . ?
F6_3 C3_3 F4_3 107.60(14) . . ?
F6_3 C3_3 F5_3 107.00(14) . . ?
F7_3 C4_3 C1_3 111.25(14) . . ?
F8_3 C4_3 C1_3 112.23(14) . . ?
F8_3 C4_3 F7_3 107.63(14) . . ?
F9_3 C4_3 C1_3 110.57(14) . . ?
F9_3 C4_3 F7_3 107.45(14) . . ?
F9_3 C4_3 F8_3 107.50(14) . . ?
C1_4 O1_4 Al1 155(4) . . ?
C2_4 C1_4 O1_4 109(2) . . ?
C3_4 C1_4 O1_4 111(2) . . ?
C3_4 C1_4 C2_4 109.1(16) . . ?
C4_4 C1_4 O1_4 109(2) . . ?
C4_4 C1_4 C2_4 106.8(16) . . ?
C4_4 C1_4 C3_4 111.6(16) . . ?
F1_4 C2_4 C1_4 111(2) . . ?
F2_4 C2_4 C1_4 111(2) . . ?
F2_4 C2_4 F1_4 106(2) . . ?
F3_4 C2_4 C1_4 112.5(18) . . ?
F3_4 C2_4 F1_4 107(2) . . ?
F3_4 C2_4 F2_4 109(2) . . ?
F4_4 C3_4 C1_4 112.2(18) . . ?
F5_4 C3_4 C1_4 110.1(18) . . ?
F5_4 C3_4 F4_4 110(2) . . ?
F6_4 C3_4 C1_4 114(2) . . ?
F6_4 C3_4 F4_4 107(2) . . ?
F6_4 C3_4 F5_4 103(2) . . ?
F7_4 C4_4 C1_4 114(2) . . ?
F8_4 C4_4 C1_4 110.4(19) . . ?
F8_4 C4_4 F7_4 105(2) . . ?
F9_4 C4_4 C1_4 111.3(17) . . ?
F9_4 C4_4 F7_4 108(2) . . ?
F9_4 C4_4 F8_4 107(2) . . ?

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
Al1 O1_2 C1_2 C2_2 115.0(3) . . . . ?
Al1 O1_2 C1_2 C2_2 115.0(3) 2_656 . . . ?
Al1 O1_2 C1_2 C3_2 -125.4(4) . . . . ?
Al1 O1_2 C1_2 C3_2 -125.4(4) 2_656 . . . ?
Al1 O1_2 C1_2 C4_2 -5.5(4) 2_656 . . . ?
Al1 O1_2 C1_2 C4_2 -5.5(4) . . . . ?
Al1 O1_3 C1_3 C2_3 158.5(2) 2_656 . . . ?
Al1 O1_3 C1_3 C2_3 158.5(2) . . . . ?
Al1 O1_3 C1_3 C3_3 -82.3(2) 2_656 . . . ?
Al1 O1_3 C1_3 C3_3 -82.3(2) . . . . ?
Al1 O1_3 C1_3 C4_3 38.6(2) . . . . ?
Al1 O1_3 C1_3 C4_3 38.6(2) 2_656 . . . ?
Al1 O1_4 C1_4 C2_4 11(10) 2_656 . . . ?
Al1 O1_4 C1_4 C2_4 11(10) . . . . ?
Al1 O1_4 C1_4 C3_4 132(9) 2_656 . . . ?
Al1 O1_4 C1_4 C3_4 132(9) . . . . ?
Al1 O1_4 C1_4 C4_4 -105(9) . . . . ?
Al1 O1_4 C1_4 C4_4 -105(9) 2_656 . . . ?
F1_1 C1_1 C2_1 C3_1 179.94(17) . . . . ?
F1_1 C1_1 C6_1 C5_1 -179.80(17) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.1(2) . . . . ?
C1_1 C6_1 C5_1 C4_1 -0.3(2) . . . . ?
C2_1 C3_1 C4_1 C4_1 178.5(2) . . . 7_676 ?
C2_1 C3_1 C4_1 C5_1 -0.8(2) . . . . ?
C3_1 C4_1 C4_1 C3_1 180.0(2) . . 7_676 7_676 ?
C3_1 C4_1 C4_1 C5_1 0.8(2) . . 7_676 7_676 ?
C3_1 C4_1 C5_1 C6_1 0.9(2) . . . . ?
C4_1 C4_1 C5_1 C6_1 -178.4(2) 7_676 . . . ?
O1_2 C1_2 C2_2 F1_2 -78.88(17) . . . . ?
O1_2 C1_2 C2_2 F2_2 160.2(2) . . . . ?
O1_2 C1_2 C2_2 F3_2 40.71(18) . . . . ?
O1_2 C1_2 C3_2 F4_2 44.87(17) . . . . ?
O1_2 C1_2 C3_2 F5_2 -73.72(16) . . . . ?
O1_2 C1_2 C3_2 F6_2 165.40(16) . . . . ?
O1_2 C1_2 C4_2 F7_2 -76.97(18) . . . . ?
O1_2 C1_2 C4_2 F8_2 162.6(2) . . . . ?
O1_2 C1_2 C4_2 F9_2 42.52(19) . . . . ?
O1_3 C1_3 C2_3 F1_3 -77.61(13) . . . . ?
O1_3 C1_3 C2_3 F2_3 162.82(13) . . . . ?
O1_3 C1_3 C2_3 F3_3 41.95(14) . . . . ?
O1_3 C1_3 C3_3 F4_3 46.49(14) . . . . ?
O1_3 C1_3 C3_3 F5_3 -72.98(14) . . . . ?
O1_3 C1_3 C3_3 F6_3 167.14(13) . . . . ?
O1_3 C1_3 C4_3 F7_3 -77.18(14) . . . . ?
O1_3 C1_3 C4_3 F8_3 162.16(14) . . . . ?
O1_3 C1_3 C4_3 F9_3 42.14(15) . . . . ?
O1_4 C1_4 C2_4 F1_4 -32(3) . . . . ?
O1_4 C1_4 C2_4 F2_4 -150(3) . . . . ?
O1_4 C1_4 C2_4 F3_4 88(3) . . . . ?
O1_4 C1_4 C3_4 F4_4 80(3) . . . . ?
O1_4 C1_4 C3_4 F5_4 -42(3) . . . . ?
O1_4 C1_4 C3_4 F6_4 -158(3) . . . . ?
O1_4 C1_4 C4_4 F7_4 -55(3) . . . . ?
O1_4 C1_4 C4_4 F8_4 -174(3) . . . . ?
O1_4 C1_4 C4_4 F9_4 68(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C1_1 C2_1 C5_1 C6_1 1 1 1 1 0.0000 0.1000 0.0146
C2_1 C5_1 C6_1 F1_1 1 1 1 1 0.0000 0.1000 -0.0009
C3_1 C1_1 C2_1 C5_1 1 1 1 1 0.0000 0.1000 0.0240
C5_1 C6_1 F1_1 C4_1 1 1 1 1 0.0000 0.1000 -0.0187

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C1_1 F1_1 1 11
C1_1 C2_1 1 8
C1_1 C3_1 1 9
C1_1 C5_1 1 9
C2_1 F1_1 1 10
C2_1 C3_1 1 8
C2_1 C4_1 1 9
C2_1 C6_1 1 9
C3_1 C4_1 1 8
C3_1 C5_1 1 9
C4_1 C5_1 1 8
C4_1 C6_1 1 9
C5_1 C6_1 1 8
C6_1 F1_1 1 10
C6_1 C1_1 1 8
O1_2 C1_2 1 6
O1_2 C2_2 1 4
O1_2 C3_2 1 4
O1_2 C4_2 1 4
C1_2 C2_2 1 1
C1_2 C3_2 1 1
C1_2 C4_2 1 1
C2_2 C3_2 1 3
C2_2 C4_2 1 3
F1_2 C1_2 1 7
F1_2 C2_2 1 2
F1_2 F2_2 1 5
F2_2 C1_2 1 7
F2_2 C2_2 1 2
F2_2 F3_2 1 5
F3_2 C1_2 1 7
F3_2 C2_2 1 2
F3_2 F1_2 1 5
C3_2 C4_2 1 3
F4_2 C1_2 1 7
F4_2 C3_2 1 2
F4_2 F5_2 1 5
F5_2 C1_2 1 7
F5_2 C3_2 1 2
F5_2 F6_2 1 5
F6_2 C1_2 1 7
F6_2 C3_2 1 2
F6_2 F4_2 1 5
F7_2 C1_2 1 7
F7_2 C4_2 1 2
F7_2 F8_2 1 5
F8_2 C1_2 1 7
F8_2 C4_2 1 2
F8_2 F9_2 1 5
F9_2 C1_2 1 7
F9_2 C4_2 1 2
F9_2 F7_2 1 5
O1_3 C1_3 1 6
O1_3 C2_3 1 4
O1_3 C3_3 1 4
O1_3 C4_3 1 4
C1_3 C2_3 1 1
C1_3 C3_3 1 1
C1_3 C4_3 1 1
C2_3 C3_3 1 3
C2_3 C4_3 1 3
F1_3 C1_3 1 7
F1_3 C2_3 1 2
F1_3 F2_3 1 5
F2_3 C1_3 1 7
F2_3 C2_3 1 2
F2_3 F3_3 1 5
F3_3 C1_3 1 7
F3_3 C2_3 1 2
F3_3 F1_3 1 5
C3_3 C4_3 1 3
F4_3 C1_3 1 7
F4_3 C3_3 1 2
F4_3 F5_3 1 5
F5_3 C1_3 1 7
F5_3 C3_3 1 2
F5_3 F6_3 1 5
F6_3 C1_3 1 7
F6_3 C3_3 1 2
F6_3 F4_3 1 5
F7_3 C1_3 1 7
F7_3 C4_3 1 2
F7_3 F8_3 1 5
F8_3 C1_3 1 7
F8_3 C4_3 1 2
F8_3 F9_3 1 5
F9_3 C1_3 1 7
F9_3 C4_3 1 2
F9_3 F7_3 1 5
O1_4 C1_4 1 6
O1_4 C2_4 1 4
O1_4 C3_4 1 4
O1_4 C4_4 1 4
C1_4 C2_4 1 1
C1_4 C3_4 1 1
C1_4 C4_4 1 1
C2_4 C3_4 1 3
C2_4 C4_4 1 3
F1_4 C1_4 1 7
F1_4 C2_4 1 2
F1_4 F2_4 1 5
F2_4 C1_4 1 7
F2_4 C2_4 1 2
F2_4 F3_4 1 5
F3_4 C1_4 1 7
F3_4 C2_4 1 2
F3_4 F1_4 1 5
C3_4 C4_4 1 3
F4_4 C1_4 1 7
F4_4 C3_4 1 2
F4_4 F5_4 1 5
F5_4 C1_4 1 7
F5_4 C3_4 1 2
F5_4 F6_4 1 5
F6_4 C1_4 1 7
F6_4 C3_4 1 2
F6_4 F4_4 1 5
F7_4 C1_4 1 7
F7_4 C4_4 1 2
F7_4 F8_4 1 5
F8_4 C1_4 1 7
F8_4 C4_4 1 2
F8_4 F9_4 1 5
F9_4 C1_4 1 7
F9_4 C4_4 1 2
F9_4 F7_4 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5509 0.0045 0.0102
2 0.0200 1.3350 0.0071 0.0159
3 0.0400 2.5260 0.0166 0.0386
4 0.0400 2.3799 0.0180 0.0308
5 0.0400 2.1499 0.0150 0.0434
6 0.0200 1.3535 0.0014 0.0019
7 0.0400 2.3897 0.0165 0.0374
8 0.0200 1.3907 0.0240 0.0335
9 0.0400 2.4083 0.0337 0.0526
10 0.0400 2.3318 0.0022 0.0022
11 0.0200 1.3313 0.0000 0.0000

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
F1_1 C1_1 0.004000 0.002852 -0.001449 0.000773
F1_1 C1_1 0.004000 0.002852 -0.001449 0.000773
F1_1 C2_1 0.004000 0.002843 0.005517 -0.003305
F1_1 C2_1 0.004000 0.002843 0.005517 -0.003305
F1_1 C6_1 0.004000 0.002560 -0.010606 -0.002560
F1_1 C6_1 0.004000 0.002560 -0.010606 -0.002560
C1_1 C2_1 0.004000 0.000991 0.007118 -0.001486
C1_1 C2_1 0.004000 0.000991 0.007118 -0.001486
C1_1 C3_1 0.004000 0.001260 0.008158 -0.001648
C1_1 C3_1 0.004000 0.001260 0.008158 -0.001648
C1_1 C5_1 0.004000 -0.002881 -0.008203 0.000947
C1_1 C5_1 0.004000 -0.002881 -0.008203 0.000947
C1_1 C6_1 0.004000 -0.000752 -0.008465 0.000570
C1_1 C6_1 0.004000 -0.000752 -0.008465 0.000570
C2_1 C3_1 0.004000 0.002069 0.003567 -0.000990
C2_1 C3_1 0.004000 0.002069 0.003567 -0.000990
C2_1 C4_1 0.004000 0.001504 -0.001724 -0.000989
C2_1 C4_1 0.004000 0.001504 -0.001724 -0.000989
C2_1 C6_1 0.004000 0.001238 -0.011419 0.001894
C2_1 C6_1 0.004000 0.001238 -0.011419 0.001894
C3_1 C4_1 0.004000 0.001444 0.000090 -0.000227
C3_1 C4_1 0.004000 0.001444 0.000090 -0.000227
C3_1 C5_1 0.004000 0.000555 0.000220 -0.001480
C3_1 C5_1 0.004000 0.000555 0.000220 -0.001480
C4_1 C5_1 0.004000 -0.001960 0.000822 -0.002304
C4_1 C5_1 0.004000 -0.001960 0.000822 -0.002304
C4_1 C6_1 0.004000 -0.001406 -0.000376 0.001997
C4_1 C6_1 0.004000 -0.001406 -0.000376 0.001997
C5_1 C6_1 0.004000 -0.003093 0.005274 0.000641
C5_1 C6_1 0.004000 -0.003093 0.005274 0.000641
O1_2 C1_2 0.004000 -0.000880 -0.000723 0.001773
O1_2 C1_2 0.002000 -0.000880 -0.000723 0.001773
O1_2 C2_2 0.004000 -0.006511 -0.002345 -0.001939
O1_2 C2_2 0.002000 -0.006511 -0.002345 -0.001939
O1_2 C3_2 0.002000 0.004253 0.001509 -0.001599
O1_2 C3_2 0.004000 0.004253 0.001509 -0.001599
O1_2 C4_2 0.004000 -0.002188 -0.001695 -0.002315
O1_2 C4_2 0.002000 -0.002188 -0.001695 -0.002315
C1_2 C2_2 0.002000 -0.001146 -0.000467 -0.002625
C1_2 C2_2 0.004000 -0.001146 -0.000467 -0.002625
C1_2 F1_2 0.004000 -0.003148 0.001204 -0.000617
C1_2 F1_2 0.002000 -0.003148 0.001204 -0.000617
C1_2 F2_2 0.004000 0.000863 -0.000255 -0.002943
C1_2 F2_2 0.002000 0.000863 -0.000255 -0.002943
C1_2 F3_2 0.002000 -0.000719 0.000723 -0.000377
C1_2 F3_2 0.004000 -0.000719 0.000723 -0.000377
C1_2 C3_2 0.002000 0.000049 0.000840 -0.002302
C1_2 C3_2 0.004000 0.000049 0.000840 -0.002302
C1_2 F4_2 0.002000 -0.005074 -0.000076 -0.001678
C1_2 F4_2 0.004000 -0.005074 -0.000076 -0.001678
C1_2 F5_2 0.002000 -0.001829 0.000178 -0.000539
C1_2 F5_2 0.004000 -0.001829 0.000178 -0.000539
C1_2 F6_2 0.002000 -0.000824 -0.000437 -0.000733
C1_2 F6_2 0.004000 -0.000824 -0.000437 -0.000733
C1_2 C4_2 0.002000 -0.001130 -0.000239 -0.000840
C1_2 C4_2 0.004000 -0.001130 -0.000239 -0.000840
C1_2 F7_2 0.004000 -0.000244 -0.002296 0.000014
C1_2 F7_2 0.002000 -0.000244 -0.002296 0.000014
C1_2 F8_2 0.004000 0.000042 -0.002931 -0.001084
C1_2 F8_2 0.002000 0.000042 -0.002931 -0.001084
C1_2 F9_2 0.004000 -0.001030 -0.002639 0.000877
C1_2 F9_2 0.002000 -0.001030 -0.002639 0.000877
C2_2 F1_2 0.004000 -0.009902 0.001153 0.001386
C2_2 F1_2 0.002000 -0.009902 0.001153 0.001386
C2_2 F2_2 0.002000 -0.003632 -0.005925 0.001549
C2_2 F2_2 0.004000 -0.003632 -0.005925 0.001549
C2_2 F3_2 0.004000 -0.006754 0.004700 0.000438
C2_2 F3_2 0.002000 -0.006754 0.004700 0.000438
C2_2 C3_2 0.002000 0.004974 -0.004257 0.000855
C2_2 C3_2 0.004000 0.004974 -0.004257 0.000855
C2_2 C4_2 0.004000 -0.009771 -0.001641 0.000956
C2_2 C4_2 0.002000 -0.009771 -0.001641 0.000956
F1_2 F2_2 0.004000 -0.018896 -0.004953 0.001802
F1_2 F2_2 0.002000 -0.018896 -0.004953 0.001802
F1_2 F3_2 0.002000 -0.028196 0.000453 0.000888
F1_2 F3_2 0.004000 -0.028196 0.000453 0.000888
F2_2 F3_2 0.004000 -0.000302 0.018005 -0.000074
F2_2 F3_2 0.002000 -0.000302 0.018005 -0.000074
C3_2 F4_2 0.002000 0.007723 -0.002796 0.000643
C3_2 F4_2 0.004000 0.007723 -0.002796 0.000643
C3_2 F5_2 0.002000 0.007913 0.002702 0.001486
C3_2 F5_2 0.004000 0.007913 0.002702 0.001486
C3_2 F6_2 0.002000 0.005808 0.001022 0.001161
C3_2 F6_2 0.004000 0.005808 0.001022 0.001161
C3_2 C4_2 0.004000 0.007583 -0.004061 0.001571
C3_2 C4_2 0.002000 0.007583 -0.004061 0.001571
F4_2 F5_2 0.004000 0.022990 -0.000305 -0.001003
F4_2 F5_2 0.002000 0.022990 -0.000305 -0.001003
F4_2 F6_2 0.004000 0.018593 0.012029 -0.002349
F4_2 F6_2 0.002000 0.018593 0.012029 -0.002349
F5_2 F6_2 0.004000 0.008831 -0.012784 0.002060
F5_2 F6_2 0.002000 0.008831 -0.012784 0.002060
C4_2 F7_2 0.002000 -0.008808 -0.003478 0.001490
C4_2 F7_2 0.004000 -0.008808 -0.003478 0.001490
C4_2 F8_2 0.004000 -0.000527 0.003411 0.001128
C4_2 F8_2 0.002000 -0.000527 0.003411 0.001128
C4_2 F9_2 0.004000 0.001255 -0.006897 -0.000102
C4_2 F9_2 0.002000 0.001255 -0.006897 -0.000102
F7_2 F8_2 0.004000 -0.000305 0.013927 -0.000389
F7_2 F8_2 0.002000 -0.000305 0.013927 -0.000389
F7_2 F9_2 0.004000 -0.015217 -0.021604 -0.001855
F7_2 F9_2 0.002000 -0.015217 -0.021604 -0.001855
F8_2 F9_2 0.004000 -0.009406 -0.005470 0.000808
F8_2 F9_2 0.002000 -0.009406 -0.005470 0.000808
O1_3 C1_3 0.004000 0.000488 0.000119 0.001683
O1_3 C2_3 0.004000 -0.000852 -0.000131 -0.002301
O1_3 C3_3 0.004000 -0.000182 0.002515 -0.001861
O1_3 C4_3 0.004000 -0.001045 0.000021 -0.001285
C1_3 C2_3 0.004000 -0.002124 0.001400 -0.003792
C1_3 F1_3 0.004000 -0.005322 0.000912 0.000183
C1_3 F2_3 0.004000 -0.001984 0.003200 -0.001107
C1_3 F3_3 0.004000 0.000057 0.003113 0.000879
C1_3 C3_3 0.004000 -0.000494 0.000161 -0.002099
C1_3 F4_3 0.004000 -0.001544 -0.001287 0.001131
C1_3 F5_3 0.004000 0.002157 -0.000151 0.001558
C1_3 F6_3 0.004000 -0.001064 -0.000194 -0.001201
C1_3 C4_3 0.004000 0.000591 -0.001202 0.000496
C1_3 F7_3 0.004000 -0.000977 -0.004564 0.001315
C1_3 F8_3 0.004000 0.001783 -0.002562 -0.000209
C1_3 F9_3 0.004000 0.002109 0.003579 0.001367
C2_3 F1_3 0.004000 0.003090 0.005119 0.003729
C2_3 F2_3 0.004000 0.002376 -0.005338 0.000607
C2_3 F3_3 0.004000 0.003373 0.008266 0.003755
C2_3 C3_3 0.004000 0.000933 -0.003145 0.000557
C2_3 C4_3 0.004000 -0.006819 -0.006297 0.004468
F1_3 F2_3 0.004000 -0.004960 -0.015718 0.001112
F1_3 F3_3 0.004000 0.014018 0.012405 -0.000297
F2_3 F3_3 0.004000 0.015572 0.010099 0.000828
C3_3 F4_3 0.004000 0.003922 -0.006464 0.000236
C3_3 F5_3 0.004000 0.006890 0.001445 0.002376
C3_3 F6_3 0.004000 0.002708 0.003582 0.000840
C3_3 C4_3 0.004000 -0.004004 0.002920 0.001758
F4_3 F5_3 0.004000 0.016666 0.004186 0.000692
F4_3 F6_3 0.004000 -0.002062 0.016988 0.000983
F5_3 F6_3 0.004000 0.015736 -0.001664 -0.000067
C4_3 F7_3 0.004000 -0.009327 -0.004866 -0.002644
C4_3 F8_3 0.004000 -0.003095 0.002445 0.002585
C4_3 F9_3 0.004000 -0.006166 0.000281 0.001281
F7_3 F8_3 0.004000 -0.013347 0.014882 0.001651
F7_3 F9_3 0.004000 -0.019750 0.001989 0.001612
F8_3 F9_3 0.004000 -0.009749 0.007403 -0.000465
O1_4 C1_4 0.002000 0.000158 -0.000126 -0.000175
O1_4 C1_4 0.004000 0.000158 -0.000126 -0.000175
O1_4 C2_4 0.002000 0.000172 -0.001594 -0.001224
O1_4 C2_4 0.004000 0.000172 -0.001594 -0.001224
O1_4 C3_4 0.004000 0.000330 0.000485 -0.001431
O1_4 C3_4 0.002000 0.000330 0.000485 -0.001431
O1_4 C4_4 0.002000 0.000699 0.000867 -0.001621
O1_4 C4_4 0.004000 0.000699 0.000867 -0.001621
C1_4 C2_4 0.002000 -0.000020 -0.000181 0.000050
C1_4 C2_4 0.004000 -0.000020 -0.000181 0.000050
C1_4 F1_4 0.004000 -0.001521 0.001239 -0.000191
C1_4 F1_4 0.002000 -0.001521 0.001239 -0.000191
C1_4 F2_4 0.002000 -0.001412 0.000956 -0.000337
C1_4 F2_4 0.004000 -0.001412 0.000956 -0.000337
C1_4 F3_4 0.004000 -0.000400 -0.000924 -0.001205
C1_4 F3_4 0.002000 -0.000400 -0.000924 -0.001205
C1_4 C3_4 0.004000 0.000049 0.000193 0.000089
C1_4 C3_4 0.002000 0.000049 0.000193 0.000089
C1_4 F4_4 0.002000 0.000503 0.000264 -0.001633
C1_4 F4_4 0.004000 0.000503 0.000264 -0.001633
C1_4 F5_4 0.004000 0.001303 0.000750 -0.000023
C1_4 F5_4 0.002000 0.001303 0.000750 -0.000023
C1_4 F6_4 0.002000 0.000730 -0.000168 -0.000720
C1_4 F6_4 0.004000 0.000730 -0.000168 -0.000720
C1_4 C4_4 0.004000 -0.000092 -0.000347 0.000446
C1_4 C4_4 0.002000 -0.000092 -0.000347 0.000446
C1_4 F7_4 0.004000 -0.000675 0.000811 -0.000103
C1_4 F7_4 0.002000 -0.000675 0.000811 -0.000103
C1_4 F8_4 0.004000 0.000054 0.000584 -0.001277
C1_4 F8_4 0.002000 0.000054 0.000584 -0.001277
C1_4 F9_4 0.004000 -0.001134 -0.001799 -0.001191
C1_4 F9_4 0.002000 -0.001134 -0.001799 -0.001191
C2_4 F1_4 0.002000 -0.000057 0.000427 -0.000135
C2_4 F1_4 0.004000 -0.000057 0.000427 -0.000135
C2_4 F2_4 0.004000 -0.000405 0.000109 -0.001074
C2_4 F2_4 0.002000 -0.000405 0.000109 -0.001074
C2_4 F3_4 0.002000 -0.000179 0.000365 0.000335
C2_4 F3_4 0.004000 -0.000179 0.000365 0.000335
C2_4 C3_4 0.004000 -0.001688 0.000416 -0.000767
C2_4 C3_4 0.002000 -0.001688 0.000416 -0.000767
C2_4 C4_4 0.002000 0.000286 0.002093 0.000687
C2_4 C4_4 0.004000 0.000286 0.002093 0.000687
F1_4 F2_4 0.004000 -0.000157 -0.000244 0.000191
F1_4 F2_4 0.002000 -0.000157 -0.000244 0.000191
F1_4 F3_4 0.004000 0.000811 0.000064 -0.000480
F1_4 F3_4 0.002000 0.000811 0.000064 -0.000480
F2_4 F3_4 0.004000 -0.002394 0.000149 0.000491
F2_4 F3_4 0.002000 -0.002394 0.000149 0.000491
C3_4 F4_4 0.004000 -0.000359 0.000126 0.000027
C3_4 F4_4 0.002000 -0.000359 0.000126 0.000027
C3_4 F5_4 0.004000 0.000019 0.000673 -0.000249
C3_4 F5_4 0.002000 0.000019 0.000673 -0.000249
C3_4 F6_4 0.002000 0.000409 -0.000413 -0.000143
C3_4 F6_4 0.004000 0.000409 -0.000413 -0.000143
C3_4 C4_4 0.004000 0.001745 -0.002829 -0.000508
C3_4 C4_4 0.002000 0.001745 -0.002829 -0.000508
F4_4 F5_4 0.004000 0.000054 0.001294 0.001511
F4_4 F5_4 0.002000 0.000054 0.001294 0.001511
F4_4 F6_4 0.004000 0.001698 -0.002655 0.000246
F4_4 F6_4 0.002000 0.001698 -0.002655 0.000246
F5_4 F6_4 0.004000 -0.000393 -0.001517 0.000010
F5_4 F6_4 0.002000 -0.000393 -0.001517 0.000010
C4_4 F7_4 0.002000 0.000308 -0.000139 -0.000386
C4_4 F7_4 0.004000 0.000308 -0.000139 -0.000386
C4_4 F8_4 0.002000 0.000457 0.000749 0.000193
C4_4 F8_4 0.004000 0.000457 0.000749 0.000193
C4_4 F9_4 0.002000 0.000246 -0.000864 0.000312
C4_4 F9_4 0.004000 0.000246 -0.000864 0.000312
F7_4 F8_4 0.002000 0.001805 0.002165 0.000033
F7_4 F8_4 0.004000 0.001805 0.002165 0.000033
F7_4 F9_4 0.002000 0.001304 -0.000403 -0.001613
F7_4 F9_4 0.004000 0.001304 -0.000403 -0.001613
F8_4 F9_4 0.002000 0.001345 -0.003167 -0.000597
F8_4 F9_4 0.004000 0.001345 -0.003167 -0.000597

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Al1 O1_2 0.0400
Al1 O1_3 0.0400
Al1 O1_4 0.0400
F1_1 C1_1 0.0800
C1_1 C2_1 0.0400
C1_1 C6_1 0.0400
C2_1 H2_1 0.0800
C2_1 C3_1 0.0400
C3_1 H3_1 0.0800
C3_1 C4_1 0.0400
C4_1 C5_1 0.0400
C5_1 H5_1 0.0800
C5_1 C6_1 0.0400
C6_1 H6_1 0.0800
O1_2 C1_2 0.0200
O1_2 C1_2 0.0400
O1_2 O1_4 0.0400
O1_2 O1_4 0.0200
O1_2 C1_4 0.0400
O1_2 C1_4 0.0200
C1_2 C2_2 0.0200
C1_2 C2_2 0.0400
C1_2 C3_2 0.0200
C1_2 C3_2 0.0400
C1_2 C4_2 0.0200
C1_2 C4_2 0.0400
C1_2 O1_4 0.0400
C1_2 O1_4 0.0200
C1_2 C1_4 0.0200
C1_2 C1_4 0.0400
C1_2 C2_4 0.0200
C1_2 C2_4 0.0400
C1_2 C3_4 0.0200
C1_2 C3_4 0.0400
C1_2 C4_4 0.0200
C1_2 C4_4 0.0400
C2_2 F1_2 0.0400
C2_2 F1_2 0.0800
C2_2 F2_2 0.0400
C2_2 F2_2 0.0800
C2_2 F3_2 0.0400
C2_2 F3_2 0.0800
C2_2 C1_4 0.0200
C2_2 C1_4 0.0400
C2_2 C3_4 0.0200
C2_2 C3_4 0.0400
C2_2 F5_4 0.0400
C2_2 F5_4 0.0800
C2_2 F6_4 0.0400
C2_2 F6_4 0.0800
F1_2 F3_4 0.0400
F1_2 F3_4 0.0800
F2_2 C3_4 0.0400
F2_2 C3_4 0.0800
F2_2 F6_4 0.0800
F2_2 F6_4 0.0400
F3_2 C3_4 0.0800
F3_2 C3_4 0.0400
F3_2 F5_4 0.0800
F3_2 F5_4 0.0400
C3_2 F4_2 0.0400
C3_2 F4_2 0.0800
C3_2 F5_2 0.0800
C3_2 F5_2 0.0400
C3_2 F6_2 0.0400
C3_2 F6_2 0.0800
C3_2 C1_4 0.0200
C3_2 C1_4 0.0400
C3_2 C4_4 0.0200
C3_2 C4_4 0.0400
C3_2 F7_4 0.0400
C3_2 F7_4 0.0800
C3_2 F8_4 0.0800
C3_2 F8_4 0.0400
F4_2 C4_4 0.0400
F4_2 C4_4 0.0800
F4_2 F7_4 0.0400
F4_2 F7_4 0.0800
F5_2 F4_4 0.0400
F5_2 F4_4 0.0800
F6_2 C4_4 0.0400
F6_2 C4_4 0.0800
F6_2 F8_4 0.0400
F6_2 F8_4 0.0800
C4_2 F7_2 0.0400
C4_2 F7_2 0.0800
C4_2 F8_2 0.0400
C4_2 F8_2 0.0800
C4_2 F9_2 0.0400
C4_2 F9_2 0.0800
C4_2 C1_4 0.0400
C4_2 C1_4 0.0200
C4_2 C2_4 0.0200
C4_2 C2_4 0.0400
C4_2 F1_4 0.0400
C4_2 F1_4 0.0800
C4_2 F2_4 0.0400
C4_2 F2_4 0.0800
C4_2 C4_4 0.0200
C4_2 C4_4 0.0400
F7_2 C4_4 0.0400
F7_2 C4_4 0.0800
F7_2 F9_4 0.0400
F7_2 F9_4 0.0800
F8_2 C2_4 0.0400
F8_2 C2_4 0.0800
F8_2 F2_4 0.0400
F8_2 F2_4 0.0800
F9_2 C2_4 0.0400
F9_2 C2_4 0.0800
F9_2 F1_4 0.0800
F9_2 F1_4 0.0400
O1_3 C1_3 0.0400
C1_3 C2_3 0.0400
C1_3 C3_3 0.0400
C1_3 C4_3 0.0400
C2_3 F1_3 0.0800
C2_3 F2_3 0.0800
C2_3 F3_3 0.0800
C3_3 F4_3 0.0800
C3_3 F5_3 0.0800
C3_3 F6_3 0.0800
C4_3 F7_3 0.0800
C4_3 F8_3 0.0800
C4_3 F9_3 0.0800
O1_4 C1_4 0.0200
O1_4 C1_4 0.0400
C1_4 C2_4 0.0200
C1_4 C2_4 0.0400
C1_4 C3_4 0.0200
C1_4 C3_4 0.0400
C1_4 C4_4 0.0400
C1_4 C4_4 0.0200
C2_4 F1_4 0.0400
C2_4 F1_4 0.0800
C2_4 F2_4 0.0400
C2_4 F2_4 0.0800
C2_4 F3_4 0.0400
C2_4 F3_4 0.0800
C3_4 F4_4 0.0800
C3_4 F4_4 0.0400
C3_4 F5_4 0.0800
C3_4 F5_4 0.0400
C3_4 F6_4 0.0400
C3_4 F6_4 0.0800
C4_4 F7_4 0.0800
C4_4 F7_4 0.0400
C4_4 F8_4 0.0400
C4_4 F8_4 0.0800
C4_4 F9_4 0.0800
C4_4 F9_4 0.0400

