# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2210630'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V106 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H10 Al2 F36 O4'
_chemical_formula_moiety         'C16 Al F36 O4, C10 H10 Al'
_chemical_formula_weight         1124.30
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.578(10)
_cell_length_b                   19.397(10)
_cell_length_c                   19.321(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.024(16)
_cell_angle_gamma                90
_cell_volume                     7266(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.473
_cell_measurement_theta_max      29.2315
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'layering 1,2-difluorobenzene solution with n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7461
_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           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            97744
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         30.662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11190
_reflns_number_gt                8556
_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 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0267P)²+8.7626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11190
_refine_ls_number_parameters     740
_refine_ls_number_restraints     4712
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.286
_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'
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
Al1 Al 0.74660(2) 0.48878(2) 0.32732(2) 0.01677(9) Uani 1 1 d . . . . .
Al2 Al 0.49848(2) 0.24776(2) 0.49923(2) 0.01093(8) Uani 1 1 d . . . . .
O1_1 O 0.42605(5) 0.20549(5) 0.51937(5) 0.01495(19) Uani 1 1 d D U . A 1
C1_1 C 0.39711(7) 0.17070(7) 0.56849(7) 0.0147(3) Uani 1 1 d D U . A 1
C2_1 C 0.35411(8) 0.22089(8) 0.60833(8) 0.0188(3) Uani 1 1 d D U . A 1
F1_1 F 0.29497(5) 0.23789(5) 0.56942(5) 0.0246(2) Uani 1 1 d D U . A 1
F2_1 F 0.33839(5) 0.19322(5) 0.66779(5) 0.0285(2) Uani 1 1 d D U . A 1
F3_1 F 0.38885(5) 0.27888(5) 0.62473(5) 0.0254(2) Uani 1 1 d D U . A 1
C3_1 C 0.45216(8) 0.13392(8) 0.62219(8) 0.0215(3) Uani 1 1 d D U . A 1
F4_1 F 0.50256(5) 0.10845(5) 0.58994(5) 0.0290(2) Uani 1 1 d D U . A 1
F5_1 F 0.48075(5) 0.17756(5) 0.67082(5) 0.0297(2) Uani 1 1 d D U . A 1
F6_1 F 0.42545(5) 0.08161(5) 0.65486(5) 0.0300(2) Uani 1 1 d D U . A 1
C4_1 C 0.34825(8) 0.11558(7) 0.52971(8) 0.0192(3) Uani 1 1 d D U . A 1
F7_1 F 0.38460(5) 0.06368(5) 0.50784(5) 0.0285(2) Uani 1 1 d D U . A 1
F8_1 F 0.30437(5) 0.08863(5) 0.56998(5) 0.0260(2) Uani 1 1 d D U . A 1
F9_1 F 0.31037(5) 0.14217(5) 0.47342(5) 0.0242(2) Uani 1 1 d D U . A 1
O1_2 O 0.53683(5) 0.28554(5) 0.57581(5) 0.01485(19) Uani 1 1 d D U . B 1
C1_2 C 0.59300(7) 0.31691(7) 0.60987(7) 0.0157(3) Uani 1 1 d D U . B 1
C2_2 C 0.57290(8) 0.34551(9) 0.67943(8) 0.0244(3) Uani 1 1 d D U . B 1
F1_2 F 0.56825(6) 0.29482(6) 0.72483(5) 0.0370(3) Uani 1 1 d D U . B 1
F2_2 F 0.61914(6) 0.39120(6) 0.71029(6) 0.0383(3) Uani 1 1 d D U . B 1
F3_2 F 0.51220(5) 0.37734(5) 0.66881(5) 0.0304(2) Uani 1 1 d D U . B 1
C3_2 C 0.61642(8) 0.37713(8) 0.56611(8) 0.0203(3) Uani 1 1 d D U . B 1
F4_2 F 0.61849(5) 0.35697(5) 0.50068(5) 0.0293(2) Uani 1 1 d D U . B 1
F5_2 F 0.57245(5) 0.42968(5) 0.56385(6) 0.0294(2) Uani 1 1 d D U . B 1
F6_2 F 0.67929(5) 0.40126(5) 0.59145(6) 0.0289(2) Uani 1 1 d D U . B 1
C4_2 C 0.65383(8) 0.26503(8) 0.62701(9) 0.0240(3) Uani 1 1 d D U . B 1
F7_2 F 0.68556(5) 0.25332(5) 0.57161(6) 0.0313(2) Uani 1 1 d D U . B 1
F8_2 F 0.70172(5) 0.28711(6) 0.67863(6) 0.0363(3) Uani 1 1 d D U . B 1
F9_2 F 0.63085(5) 0.20446(5) 0.64689(6) 0.0363(3) Uani 1 1 d D U . B 1
O1_3 O 0.56025(10) 0.19465(10) 0.47118(9) 0.0143(2) Uani 0.9592(17) 1 d D U P A
1
C1_3 C 0.57858(8) 0.15723(8) 0.41781(8) 0.0136(3) Uani 0.9592(17) 1 d D U P A 1
C2_3 C 0.64350(8) 0.11501(8) 0.44741(8) 0.0181(3) Uani 0.9592(17) 1 d D U P A 1
F1_3 F 0.69903(7) 0.15533(7) 0.45817(8) 0.0257(3) Uani 0.9592(17) 1 d D U P A 1
F2_3 F 0.65747(6) 0.06361(5) 0.40556(6) 0.0266(3) Uani 0.9592(17) 1 d D U P A 1
F3_3 F 0.63591(7) 0.08728(7) 0.50923(6) 0.0248(3) Uani 0.9592(17) 1 d D U P A 1
C3_3 C 0.52002(8) 0.10716(8) 0.38801(9) 0.0230(3) Uani 0.9592(17) 1 d D U P A 1
F4_3 F 0.45978(6) 0.14049(7) 0.37945(8) 0.0323(3) Uani 0.9592(17) 1 d D U P A 1
F5_3 F 0.51401(7) 0.05542(9) 0.43244(12) 0.0322(4) Uani 0.9592(17) 1 d D U P A
1
F6_3 F 0.52913(6) 0.07993(7) 0.32676(6) 0.0338(3) Uani 0.9592(17) 1 d D U P A 1
C4_3 C 0.59670(9) 0.20475(8) 0.35805(8) 0.0207(3) Uani 0.9592(17) 1 d D U P A 1
F7_3 F 0.54004(10) 0.22745(9) 0.31914(10) 0.0301(4) Uani 0.9592(17) 1 d D U P A
1
F8_3 F 0.63495(6) 0.17230(5) 0.31572(6) 0.0298(3) Uani 0.9592(17) 1 d D U P A 1
F9_3 F 0.63205(7) 0.25962(6) 0.38397(7) 0.0291(3) Uani 0.9592(17) 1 d D U P A 1
O1_4 O 0.47216(5) 0.30509(5) 0.43249(5) 0.01511(19) Uani 1 1 d D U . C 1
C1_4 C 0.42367(7) 0.34936(7) 0.40234(7) 0.0137(2) Uani 1 1 d D U . C 1
C2_4 C 0.37075(8) 0.31062(7) 0.34828(8) 0.0184(3) Uani 1 1 d D U . C 1
F1_4 F 0.39834(5) 0.29505(5) 0.29089(5) 0.0265(2) Uani 1 1 d D U . C 1
F2_4 F 0.31393(5) 0.34811(5) 0.32786(5) 0.0259(2) Uani 1 1 d D U . C 1
F3_4 F 0.35089(5) 0.25201(5) 0.37485(5) 0.0257(2) Uani 1 1 d D U . C 1
C3_4 C 0.38456(8) 0.38479(7) 0.45754(8) 0.0181(3) Uani 1 1 d D U . C 1
F4_4 F 0.42835(5) 0.40322(5) 0.51320(5) 0.0274(2) Uani 1 1 d D U . C 1
F5_4 F 0.33882(5) 0.34179(5) 0.47932(5) 0.0244(2) Uani 1 1 d D U . C 1
F6_4 F 0.34992(5) 0.44116(4) 0.43287(5) 0.02335(19) Uani 1 1 d D U . C 1
C4_4 C 0.46154(8) 0.40556(7) 0.36429(8) 0.0182(3) Uani 1 1 d D U . C 1
F7_4 F 0.49699(5) 0.44786(5) 0.41000(5) 0.0238(2) Uani 1 1 d D U . C 1
F8_4 F 0.41740(5) 0.44408(5) 0.32060(5) 0.0267(2) Uani 1 1 d D U . C 1
F9_4 F 0.50565(5) 0.37688(5) 0.32649(5) 0.0241(2) Uani 1 1 d D U . C 1
C1_5 C 0.65944(8) 0.42421(8) 0.33960(8) 0.0209(3) Uani 1 1 d D U . D 1
H1_5 H 0.641506 0.385329 0.308229 0.025 Uiso 1 1 calc R U . D 1
C2_5 C 0.70941(8) 0.41886(8) 0.40029(8) 0.0209(3) Uani 1 1 d D U . D 1
H2_5 H 0.732729 0.375560 0.419138 0.025 Uiso 1 1 calc R U . D 1
C3_5 C 0.71804(8) 0.48527(8) 0.43108(8) 0.0223(3) Uani 1 1 d D U . D 1
H3_5 H 0.748618 0.496975 0.475398 0.027 Uiso 1 1 calc R U . D 1
C4_5 C 0.67369(8) 0.53162(8) 0.38950(8) 0.0235(3) Uani 1 1 d D U . D 1
H4_5 H 0.667582 0.581669 0.399406 0.028 Uiso 1 1 calc R U . D 1
C5_5 C 0.63736(8) 0.49393(8) 0.33306(8) 0.0220(3) Uani 1 1 d D U . D 1
H5_5 H 0.601229 0.512773 0.296221 0.026 Uiso 1 1 calc R U . D 1
C1_6 C 0.82485(12) 0.44789(10) 0.27143(12) 0.0483(6) Uani 1 1 d D U . E 1
H1_6 H 0.835359 0.397904 0.265868 0.058 Uiso 1 1 calc R U . E 1
C2_6 C 0.85586(10) 0.49120(12) 0.32519(11) 0.0425(5) Uani 1 1 d D U . E 1
H2_6 H 0.892361 0.477571 0.364268 0.051 Uiso 1 1 calc R U . E 1
C3_6 C 0.82887(8) 0.55820(10) 0.31205(9) 0.0289(4) Uani 1 1 d D U . E 1
H3_6 H 0.842725 0.600450 0.340210 0.035 Uiso 1 1 calc R U . E 1
C4_6 C 0.78159(8) 0.55542(9) 0.25021(9) 0.0262(3) Uani 1 1 d D U . E 1
H4_6 H 0.755567 0.595481 0.227039 0.031 Uiso 1 1 calc R U . E 1
C5_6 C 0.77882(11) 0.48740(10) 0.22529(10) 0.0380(5) Uani 1 1 d D U . E 1
H5_6 H 0.750919 0.470599 0.181216 0.046 Uiso 1 1 calc R U . E 1
O1_7 O 0.556(2) 0.196(2) 0.4723(19) 0.019(4) Uani 0.0408(17) 1 d D U P A 2
C1_7 C 0.5790(10) 0.1605(10) 0.4200(11) 0.019(2) Uani 0.0408(17) 1 d D U P A 2
C2_7 C 0.6501(10) 0.1891(10) 0.4057(11) 0.021(3) Uani 0.0408(17) 1 d D U P A 2
F1_7 F 0.6994(16) 0.1719(17) 0.4575(16) 0.019(4) Uani 0.0408(17) 1 d D U P A 2
F2_7 F 0.6678(13) 0.1663(12) 0.3460(11) 0.027(4) Uani 0.0408(17) 1 d D U P A 2
F3_7 F 0.6485(15) 0.2577(10) 0.4044(15) 0.021(4) Uani 0.0408(17) 1 d D U P A 2
C3_7 C 0.5251(10) 0.1656(11) 0.3532(11) 0.023(3) Uani 0.0408(17) 1 d D U P A 2
F4_7 F 0.4606(11) 0.1613(16) 0.3680(18) 0.026(4) Uani 0.0408(17) 1 d D U P A 2
F5_7 F 0.528(2) 0.2250(15) 0.319(2) 0.023(4) Uani 0.0408(17) 1 d D U P A 2
F6_7 F 0.5357(12) 0.1158(13) 0.3087(11) 0.026(4) Uani 0.0408(17) 1 d D U P A 2
C4_7 C 0.5879(10) 0.0830(10) 0.4407(11) 0.020(3) Uani 0.0408(17) 1 d D U P A 2
F7_7 F 0.5278(13) 0.0501(19) 0.434(2) 0.020(4) Uani 0.0408(17) 1 d D U P A 2
F8_7 F 0.6279(12) 0.0505(11) 0.4007(12) 0.019(3) Uani 0.0408(17) 1 d D U P A 2
F9_7 F 0.6164(15) 0.0776(16) 0.5070(11) 0.020(4) Uani 0.0408(17) 1 d D U P A 2


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 C1_6 2.146(2) . ?
Al1 C2_6 2.146(2) . ?
Al1 C3_6 2.1510(18) . ?
Al1 C5_6 2.152(2) . ?
Al1 C2_5 2.1550(17) . ?
Al1 C4_6 2.1552(18) . ?
Al1 C3_5 2.1562(19) . ?
Al1 C1_5 2.1564(17) . ?
Al1 C4_5 2.1564(18) . ?
Al1 C5_5 2.1592(19) . ?
Al2 O1_7 1.65(3) . ?
Al2 O1_4 1.7261(12) . ?
Al2 O1_2 1.7262(12) . ?
Al2 O1_1 1.7287(12) . ?
Al2 O1_3 1.7322(16) . ?
O1_1 C1_1 1.3519(17) . ?
C1_1 C4_1 1.555(2) . ?
C1_1 C2_1 1.559(2) . ?
C1_1 C3_1 1.560(2) . ?
C2_1 F3_1 1.3298(18) . ?
C2_1 F1_1 1.3309(18) . ?
C2_1 F2_1 1.3421(18) . ?
C3_1 F5_1 1.3289(19) . ?
C3_1 F4_1 1.3332(19) . ?
C3_1 F6_1 1.3393(18) . ?
C4_1 F9_1 1.3318(18) . ?
C4_1 F7_1 1.3351(18) . ?
C4_1 F8_1 1.3429(17) . ?
O1_2 C1_2 1.3455(17) . ?
C1_2 C3_2 1.548(2) . ?
C1_2 C2_2 1.554(2) . ?
C1_2 C4_2 1.559(2) . ?
C2_2 F1_2 1.329(2) . ?
C2_2 F3_2 1.329(2) . ?
C2_2 F2_2 1.3453(18) . ?
C3_2 F4_2 1.3293(19) . ?
C3_2 F5_2 1.3310(18) . ?
C3_2 F6_2 1.3438(18) . ?
C4_2 F7_2 1.330(2) . ?
C4_2 F9_2 1.334(2) . ?
C4_2 F8_2 1.3404(19) . ?
O1_3 C1_3 1.3500(18) . ?
C1_3 C3_3 1.551(2) . ?
C1_3 C2_3 1.552(2) . ?
C1_3 C4_3 1.557(2) . ?
C2_3 F1_3 1.332(2) . ?
C2_3 F2_3 1.3359(18) . ?
C2_3 F3_3 1.337(2) . ?
C3_3 F6_3 1.330(2) . ?
C3_3 F4_3 1.335(2) . ?
C3_3 F5_3 1.336(3) . ?
C4_3 F7_3 1.325(2) . ?
C4_3 F9_3 1.329(2) . ?
C4_3 F8_3 1.3405(18) . ?
O1_4 C1_4 1.3505(16) . ?
C1_4 C3_4 1.557(2) . ?
C1_4 C2_4 1.558(2) . ?
C1_4 C4_4 1.559(2) . ?
C2_4 F3_4 1.3278(18) . ?
C2_4 F1_4 1.3342(18) . ?
C2_4 F2_4 1.3414(17) . ?
C3_4 F4_4 1.3274(18) . ?
C3_4 F5_4 1.3341(17) . ?
C3_4 F6_4 1.3389(17) . ?
C4_4 F7_4 1.3280(18) . ?
C4_4 F9_4 1.3285(18) . ?
C4_4 F8_4 1.3468(17) . ?
C1_5 C5_5 1.420(2) . ?
C1_5 C2_5 1.422(2) . ?
C1_5 H1_5 1.0000 . ?
C2_5 C3_5 1.419(2) . ?
C2_5 H2_5 1.0000 . ?
C3_5 C4_5 1.419(2) . ?
C3_5 H3_5 1.0000 . ?
C4_5 C5_5 1.419(2) . ?
C4_5 H4_5 1.0000 . ?
C5_5 H5_5 1.0000 . ?
C1_6 C5_6 1.404(3) . ?
C1_6 C2_6 1.406(3) . ?
C1_6 H1_6 1.0000 . ?
C2_6 C3_6 1.413(3) . ?
C2_6 H2_6 1.0000 . ?
C3_6 C4_6 1.407(2) . ?
C3_6 H3_6 1.0000 . ?
C4_6 C5_6 1.403(3) . ?
C4_6 H4_6 1.0000 . ?
C5_6 H5_6 1.0000 . ?
O1_7 C1_7 1.349(14) . ?
C1_7 C3_7 1.551(13) . ?
C1_7 C2_7 1.558(13) . ?
C1_7 C4_7 1.560(13) . ?
C2_7 F2_7 1.326(13) . ?
C2_7 F1_7 1.332(13) . ?
C2_7 F3_7 1.331(13) . ?
C3_7 F6_7 1.330(13) . ?
C3_7 F5_7 1.331(13) . ?
C3_7 F4_7 1.336(13) . ?
C4_7 F9_7 1.328(13) . ?
C4_7 F7_7 1.330(13) . ?
C4_7 F8_7 1.333(13) . ?

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_6 Al1 C2_6 38.26(9) . . ?
C1_6 Al1 C3_6 64.00(8) . . ?
C2_6 Al1 C3_6 38.38(8) . . ?
C1_6 Al1 C5_6 38.12(9) . . ?
C2_6 Al1 C5_6 64.04(8) . . ?
C3_6 Al1 C5_6 63.98(7) . . ?
C1_6 Al1 C2_5 115.26(8) . . ?
C2_6 Al1 C2_5 117.07(7) . . ?
C3_6 Al1 C2_5 144.25(7) . . ?
C5_6 Al1 C2_5 139.50(7) . . ?
C1_6 Al1 C4_6 63.62(8) . . ?
C2_6 Al1 C4_6 63.88(7) . . ?
C3_6 Al1 C4_6 38.13(7) . . ?
C5_6 Al1 C4_6 38.02(7) . . ?
C2_5 Al1 C4_6 177.17(7) . . ?
C1_6 Al1 C3_5 138.78(8) . . ?
C2_6 Al1 C3_5 114.02(8) . . ?
C3_6 Al1 C3_5 116.33(7) . . ?
C5_6 Al1 C3_5 176.79(8) . . ?
C2_5 Al1 C3_5 38.44(6) . . ?
C4_6 Al1 C3_5 144.13(7) . . ?
C1_6 Al1 C1_5 118.17(8) . . ?
C2_6 Al1 C1_5 145.20(8) . . ?
C3_6 Al1 C1_5 176.26(7) . . ?
C5_6 Al1 C1_5 115.54(7) . . ?
C2_5 Al1 C1_5 38.52(6) . . ?
C4_6 Al1 C1_5 139.22(7) . . ?
C3_5 Al1 C1_5 64.37(6) . . ?
C1_6 Al1 C4_5 175.92(9) . . ?
C2_6 Al1 C4_5 137.86(8) . . ?
C3_6 Al1 C4_5 113.69(8) . . ?
C5_6 Al1 C4_5 144.74(8) . . ?
C2_5 Al1 C4_5 64.38(7) . . ?
C4_6 Al1 C4_5 116.94(7) . . ?
C3_5 Al1 C4_5 38.41(6) . . ?
C1_5 Al1 C4_5 64.34(7) . . ?
C1_6 Al1 C5_5 145.57(9) . . ?
C2_6 Al1 C5_5 175.69(8) . . ?
C3_6 Al1 C5_5 138.08(7) . . ?
C5_6 Al1 C5_5 117.82(8) . . ?
C2_5 Al1 C5_5 64.41(6) . . ?
C4_6 Al1 C5_5 114.86(7) . . ?
C3_5 Al1 C5_5 64.31(6) . . ?
C1_5 Al1 C5_5 38.42(6) . . ?
C4_5 Al1 C5_5 38.39(6) . . ?
O1_4 Al2 O1_2 114.56(6) . . ?
O1_4 Al2 O1_1 107.76(6) . . ?
O1_2 Al2 O1_1 106.31(6) . . ?
O1_4 Al2 O1_3 107.34(8) . . ?
O1_2 Al2 O1_3 106.35(8) . . ?
O1_1 Al2 O1_3 114.76(9) . . ?
C1_1 O1_1 Al2 146.32(9) . . ?
O1_1 C1_1 C4_1 107.14(12) . . ?
O1_1 C1_1 C2_1 110.06(12) . . ?
C4_1 C1_1 C2_1 109.20(12) . . ?
O1_1 C1_1 C3_1 112.14(12) . . ?
C4_1 C1_1 C3_1 109.11(12) . . ?
C2_1 C1_1 C3_1 109.13(12) . . ?
F3_1 C2_1 F1_1 107.49(12) . . ?
F3_1 C2_1 F2_1 107.76(12) . . ?
F1_1 C2_1 F2_1 107.30(12) . . ?
F3_1 C2_1 C1_1 110.64(12) . . ?
F1_1 C2_1 C1_1 111.28(12) . . ?
F2_1 C2_1 C1_1 112.16(12) . . ?
F5_1 C3_1 F4_1 107.47(13) . . ?
F5_1 C3_1 F6_1 107.63(13) . . ?
F4_1 C3_1 F6_1 107.62(13) . . ?
F5_1 C3_1 C1_1 111.26(13) . . ?
F4_1 C3_1 C1_1 110.26(13) . . ?
F6_1 C3_1 C1_1 112.39(12) . . ?
F9_1 C4_1 F7_1 107.10(13) . . ?
F9_1 C4_1 F8_1 107.19(12) . . ?
F7_1 C4_1 F8_1 107.60(12) . . ?
F9_1 C4_1 C1_1 111.23(12) . . ?
F7_1 C4_1 C1_1 110.59(12) . . ?
F8_1 C4_1 C1_1 112.87(13) . . ?
C1_2 O1_2 Al2 147.06(9) . . ?
O1_2 C1_2 C3_2 110.99(12) . . ?
O1_2 C1_2 C2_2 107.22(12) . . ?
C3_2 C1_2 C2_2 109.45(12) . . ?
O1_2 C1_2 C4_2 111.08(12) . . ?
C3_2 C1_2 C4_2 109.10(12) . . ?
C2_2 C1_2 C4_2 108.94(12) . . ?
F1_2 C2_2 F3_2 107.65(14) . . ?
F1_2 C2_2 F2_2 107.38(13) . . ?
F3_2 C2_2 F2_2 107.10(14) . . ?
F1_2 C2_2 C1_2 110.83(14) . . ?
F3_2 C2_2 C1_2 111.16(13) . . ?
F2_2 C2_2 C1_2 112.48(13) . . ?
F4_2 C3_2 F5_2 107.43(13) . . ?
F4_2 C3_2 F6_2 107.52(12) . . ?
F5_2 C3_2 F6_2 107.49(12) . . ?
F4_2 C3_2 C1_2 110.37(12) . . ?
F5_2 C3_2 C1_2 110.87(12) . . ?
F6_2 C3_2 C1_2 112.94(13) . . ?
F7_2 C4_2 F9_2 107.19(13) . . ?
F7_2 C4_2 F8_2 107.26(13) . . ?
F9_2 C4_2 F8_2 107.23(14) . . ?
F7_2 C4_2 C1_2 111.60(13) . . ?
F9_2 C4_2 C1_2 110.58(13) . . ?
F8_2 C4_2 C1_2 112.71(13) . . ?
C1_3 O1_3 Al2 146.15(15) . . ?
O1_3 C1_3 C3_3 111.02(14) . . ?
O1_3 C1_3 C2_3 107.07(14) . . ?
C3_3 C1_3 C2_3 109.34(13) . . ?
O1_3 C1_3 C4_3 111.14(14) . . ?
C3_3 C1_3 C4_3 109.18(13) . . ?
C2_3 C1_3 C4_3 109.03(13) . . ?
F1_3 C2_3 F2_3 107.52(14) . . ?
F1_3 C2_3 F3_3 106.68(14) . . ?
F2_3 C2_3 F3_3 107.35(13) . . ?
F1_3 C2_3 C1_3 110.86(13) . . ?
F2_3 C2_3 C1_3 113.39(13) . . ?
F3_3 C2_3 C1_3 110.73(13) . . ?
F6_3 C3_3 F4_3 107.94(15) . . ?
F6_3 C3_3 F5_3 107.95(16) . . ?
F4_3 C3_3 F5_3 106.72(15) . . ?
F6_3 C3_3 C1_3 113.26(14) . . ?
F4_3 C3_3 C1_3 109.70(14) . . ?
F5_3 C3_3 C1_3 111.01(15) . . ?
F7_3 C4_3 F9_3 107.36(15) . . ?
F7_3 C4_3 F8_3 107.73(16) . . ?
F9_3 C4_3 F8_3 107.48(14) . . ?
F7_3 C4_3 C1_3 110.98(14) . . ?
F9_3 C4_3 C1_3 110.81(13) . . ?
F8_3 C4_3 C1_3 112.27(13) . . ?
C1_4 O1_4 Al2 148.26(9) . . ?
O1_4 C1_4 C3_4 111.63(12) . . ?
O1_4 C1_4 C2_4 110.13(12) . . ?
C3_4 C1_4 C2_4 109.12(12) . . ?
O1_4 C1_4 C4_4 107.23(12) . . ?
C3_4 C1_4 C4_4 109.03(12) . . ?
C2_4 C1_4 C4_4 109.68(12) . . ?
F3_4 C2_4 F1_4 107.57(12) . . ?
F3_4 C2_4 F2_4 107.60(12) . . ?
F1_4 C2_4 F2_4 107.08(12) . . ?
F3_4 C2_4 C1_4 110.92(12) . . ?
F1_4 C2_4 C1_4 110.97(12) . . ?
F2_4 C2_4 C1_4 112.48(12) . . ?
F4_4 C3_4 F5_4 107.39(12) . . ?
F4_4 C3_4 F6_4 107.83(12) . . ?
F5_4 C3_4 F6_4 107.09(12) . . ?
F4_4 C3_4 C1_4 110.50(12) . . ?
F5_4 C3_4 C1_4 110.87(12) . . ?
F6_4 C3_4 C1_4 112.94(12) . . ?
F7_4 C4_4 F9_4 107.75(12) . . ?
F7_4 C4_4 F8_4 107.71(12) . . ?
F9_4 C4_4 F8_4 107.29(12) . . ?
F7_4 C4_4 C1_4 110.93(12) . . ?
F9_4 C4_4 C1_4 110.78(12) . . ?
F8_4 C4_4 C1_4 112.20(12) . . ?
C5_5 C1_5 C2_5 107.98(14) . . ?
C5_5 C1_5 Al1 70.89(9) . . ?
C2_5 C1_5 Al1 70.68(9) . . ?
C5_5 C1_5 H1_5 126.0 . . ?
C2_5 C1_5 H1_5 126.0 . . ?
Al1 C1_5 H1_5 126.0 . . ?
C3_5 C2_5 C1_5 107.90(14) . . ?
C3_5 C2_5 Al1 70.83(9) . . ?
C1_5 C2_5 Al1 70.79(9) . . ?
C3_5 C2_5 H2_5 126.0 . . ?
C1_5 C2_5 H2_5 126.0 . . ?
Al1 C2_5 H2_5 126.0 . . ?
C4_5 C3_5 C2_5 108.07(14) . . ?
C4_5 C3_5 Al1 70.80(9) . . ?
C2_5 C3_5 Al1 70.73(9) . . ?
C4_5 C3_5 H3_5 125.9 . . ?
C2_5 C3_5 H3_5 125.9 . . ?
Al1 C3_5 H3_5 125.9 . . ?
C3_5 C4_5 C5_5 108.08(14) . . ?
C3_5 C4_5 Al1 70.79(10) . . ?
C5_5 C4_5 Al1 70.92(10) . . ?
C3_5 C4_5 H4_5 125.9 . . ?
C5_5 C4_5 H4_5 125.9 . . ?
Al1 C4_5 H4_5 125.9 . . ?
C4_5 C5_5 C1_5 107.97(14) . . ?
C4_5 C5_5 Al1 70.70(9) . . ?
C1_5 C5_5 Al1 70.68(9) . . ?
C4_5 C5_5 H5_5 126.0 . . ?
C1_5 C5_5 H5_5 126.0 . . ?
Al1 C5_5 H5_5 126.0 . . ?
C5_6 C1_6 C2_6 108.40(17) . . ?
C5_6 C1_6 Al1 71.19(11) . . ?
C2_6 C1_6 Al1 70.87(11) . . ?
C5_6 C1_6 H1_6 125.8 . . ?
C2_6 C1_6 H1_6 125.8 . . ?
Al1 C1_6 H1_6 125.8 . . ?
C1_6 C2_6 C3_6 107.75(17) . . ?
C1_6 C2_6 Al1 70.87(12) . . ?
C3_6 C2_6 Al1 71.01(10) . . ?
C1_6 C2_6 H2_6 126.1 . . ?
C3_6 C2_6 H2_6 126.1 . . ?
Al1 C2_6 H2_6 126.1 . . ?
C4_6 C3_6 C2_6 107.62(17) . . ?
C4_6 C3_6 Al1 71.10(9) . . ?
C2_6 C3_6 Al1 70.61(11) . . ?
C4_6 C3_6 H3_6 126.2 . . ?
C2_6 C3_6 H3_6 126.2 . . ?
Al1 C3_6 H3_6 126.2 . . ?
C5_6 C4_6 C3_6 108.47(16) . . ?
C5_6 C4_6 Al1 70.87(10) . . ?
C3_6 C4_6 Al1 70.77(10) . . ?
C5_6 C4_6 H4_6 125.8 . . ?
C3_6 C4_6 H4_6 125.8 . . ?
Al1 C4_6 H4_6 125.8 . . ?
C4_6 C5_6 C1_6 107.76(17) . . ?
C4_6 C5_6 Al1 71.11(10) . . ?
C1_6 C5_6 Al1 70.69(11) . . ?
C4_6 C5_6 H5_6 126.1 . . ?
C1_6 C5_6 H5_6 126.1 . . ?
Al1 C5_6 H5_6 126.1 . . ?
C1_7 O1_7 Al2 149(3) . . ?
O1_7 C1_7 C3_7 109.4(19) . . ?
O1_7 C1_7 C2_7 110.5(19) . . ?
C3_7 C1_7 C2_7 110.5(13) . . ?
O1_7 C1_7 C4_7 109.7(19) . . ?
C3_7 C1_7 C4_7 108.3(13) . . ?
C2_7 C1_7 C4_7 108.4(12) . . ?
F2_7 C2_7 F1_7 108.7(18) . . ?
F2_7 C2_7 F3_7 108.9(17) . . ?
F1_7 C2_7 F3_7 106.0(17) . . ?
F2_7 C2_7 C1_7 112.6(15) . . ?
F1_7 C2_7 C1_7 110.5(17) . . ?
F3_7 C2_7 C1_7 109.9(16) . . ?
F6_7 C3_7 F5_7 106.7(19) . . ?
F6_7 C3_7 F4_7 109.3(18) . . ?
F5_7 C3_7 F4_7 105.4(19) . . ?
F6_7 C3_7 C1_7 110.0(14) . . ?
F5_7 C3_7 C1_7 113.3(18) . . ?
F4_7 C3_7 C1_7 111.8(16) . . ?
F9_7 C4_7 F7_7 107.6(19) . . ?
F9_7 C4_7 F8_7 108.8(17) . . ?
F7_7 C4_7 F8_7 107.4(19) . . ?
F9_7 C4_7 C1_7 110.0(16) . . ?
F7_7 C4_7 C1_7 111.8(18) . . ?
F8_7 C4_7 C1_7 111.2(15) . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 2210631'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V106 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C43.88 H38 Al3 F36.75 O4'
_chemical_formula_moiety         
'C16 Al F36 O4, C25 H35 Al2, 0.376(C6 H4 F2), 0.124(C5 H12)'
_chemical_formula_weight         1408.45
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.698(2)
_cell_length_b                   15.496(7)
_cell_length_c                   15.603(6)
_cell_angle_alpha                115.63(3)
_cell_angle_beta                 111.470(13)
_cell_angle_gamma                92.372(17)
_cell_volume                     2699.2(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.505
_cell_measurement_theta_max      29.5475
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'layering solution of 1,2-difluorobenzene in n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_T_max  0.7459
_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           ?
_diffrn_source_current           ?
_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            81381
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_theta_min         1.501
_diffrn_reflns_theta_max         29.638
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15180
_reflns_number_gt                11803
_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 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0547P)²+1.7449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15180
_refine_ls_number_parameters     1494
_refine_ls_number_restraints     12752
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.057
_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'
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
Al01 Al 0.38656(4) 0.68354(3) 0.28345(3) 0.01899(9) Uani 1 1 d . . . . .
Al02 Al 0.19715(4) 0.90274(3) 0.86637(4) 0.02031(9) Uani 1 1 d . . . . .
Al03 Al 0.19240(5) 0.73061(4) 0.74247(5) 0.03481(13) Uani 1 1 d . . . . .
O1_1 O 0.4974(2) 0.7065(2) 0.39681(16) 0.0247(4) Uani 0.919(2) 1 d D U P A 1
C1_1 C 0.53450(15) 0.72838(14) 0.49856(16) 0.0245(3) Uani 0.919(2) 1 d D U P A
1
C2_1 C 0.49609(17) 0.81668(15) 0.56285(14) 0.0345(4) Uani 0.919(2) 1 d D U P A
1
F1_1 F 0.39331(12) 0.78837(12) 0.54417(11) 0.0404(3) Uani 0.919(2) 1 d D U P A
1
F2_1 F 0.55491(14) 0.85578(11) 0.66681(9) 0.0469(4) Uani 0.919(2) 1 d D U P A 1
F3_1 F 0.50109(15) 0.88683(13) 0.53722(16) 0.0406(4) Uani 0.919(2) 1 d D U P A
1
C3_1 C 0.65990(16) 0.75528(15) 0.54687(15) 0.0334(4) Uani 0.919(2) 1 d D U P A
1
F4_1 F 0.69669(15) 0.69399(13) 0.48253(15) 0.0385(4) Uani 0.919(2) 1 d D U P A
1
F5_1 F 0.69712(19) 0.8453(2) 0.5658(3) 0.0489(6) Uani 0.919(2) 1 d D U P A 1
F6_1 F 0.70470(11) 0.75276(13) 0.63800(11) 0.0458(4) Uani 0.919(2) 1 d D U P A
1
C4_1 C 0.49583(16) 0.63635(15) 0.50578(15) 0.0315(4) Uani 0.919(2) 1 d D U P A
1
F7_1 F 0.55052(14) 0.56862(10) 0.47758(13) 0.0423(4) Uani 0.919(2) 1 d D U P A
1
F8_1 F 0.5074(2) 0.65810(17) 0.60186(15) 0.0419(6) Uani 0.919(2) 1 d D U P A 1
F9_1 F 0.3911(2) 0.59552(17) 0.4408(2) 0.0399(6) Uani 0.919(2) 1 d D U P A 1
O1_2 O 0.4347(3) 0.7080(3) 0.2055(3) 0.0248(5) Uani 0.8810(19) 1 d D U P A 1
C1_2 C 0.5112(2) 0.76443(18) 0.20411(18) 0.0263(4) Uani 0.8810(19) 1 d D U P A
1
C2_2 C 0.4736(2) 0.7444(2) 0.08908(19) 0.0398(5) Uani 0.8810(19) 1 d D U P A 1
F1_2 F 0.48366(16) 0.65627(12) 0.02898(13) 0.0600(5) Uani 0.8810(19) 1 d D U P
A 1
F2_2 F 0.5316(3) 0.8121(3) 0.0825(3) 0.0500(7) Uani 0.8810(19) 1 d D U P A 1
F3_2 F 0.37081(12) 0.74634(14) 0.04749(11) 0.0503(4) Uani 0.8810(19) 1 d D U P
A 1
C3_2 C 0.52599(19) 0.87563(16) 0.27650(18) 0.0347(5) Uani 0.8810(19) 1 d D U P
A 1
F4_2 F 0.52827(14) 0.89095(11) 0.36768(11) 0.0472(4) Uani 0.8810(19) 1 d D U P
A 1
F5_2 F 0.44424(12) 0.90877(10) 0.23337(13) 0.0505(4) Uani 0.8810(19) 1 d D U P
A 1
F6_2 F 0.6163(3) 0.9321(2) 0.2965(3) 0.0459(6) Uani 0.8810(19) 1 d D U P A 1
C4_2 C 0.62135(19) 0.7356(2) 0.2381(2) 0.0424(5) Uani 0.8810(19) 1 d D U P A 1
F7_2 F 0.67134(11) 0.77750(14) 0.34346(14) 0.0563(5) Uani 0.8810(19) 1 d D U P
A 1
F8_2 F 0.6889(3) 0.7669(3) 0.2084(4) 0.0542(8) Uani 0.8810(19) 1 d D U P A 1
F9_2 F 0.60757(15) 0.63965(13) 0.1997(2) 0.0652(6) Uani 0.8810(19) 1 d D U P A
1
O1_3 O 0.30272(12) 0.75740(12) 0.31987(15) 0.0261(3) Uani 0.956(2) 1 d D U P A
1
C1_3 C 0.20351(16) 0.77588(14) 0.29335(15) 0.0275(3) Uani 0.956(2) 1 d D U P A
1
C2_3 C 0.13957(16) 0.73230(15) 0.17221(16) 0.0348(4) Uani 0.956(2) 1 d D U P A
1
F1_3 F 0.09529(10) 0.63687(10) 0.12659(11) 0.0450(3) Uani 0.956(2) 1 d D U P A
1
F2_3 F 0.06116(13) 0.77695(13) 0.14612(13) 0.0486(4) Uani 0.956(2) 1 d D U P A
1
F3_3 F 0.20566(13) 0.74189(13) 0.13001(11) 0.0392(4) Uani 0.956(2) 1 d D U P A
1
C3_3 C 0.21917(18) 0.88974(15) 0.34721(16) 0.0364(4) Uani 0.956(2) 1 d D U P A
1
F4_3 F 0.29260(19) 0.93179(15) 0.44657(16) 0.0475(5) Uani 0.956(2) 1 d D U P A
1
F5_3 F 0.25375(12) 0.92694(10) 0.29761(11) 0.0440(3) Uani 0.956(2) 1 d D U P A
1
F6_3 F 0.12736(13) 0.91665(12) 0.34710(12) 0.0508(4) Uani 0.956(2) 1 d D U P A
1
C4_3 C 0.13849(17) 0.73209(17) 0.33430(18) 0.0404(4) Uani 0.956(2) 1 d D U P A
1
F7_3 F 0.17352(13) 0.78639(13) 0.43833(12) 0.0479(4) Uani 0.956(2) 1 d D U P A
1
F8_3 F 0.03281(12) 0.72849(15) 0.29068(16) 0.0592(5) Uani 0.956(2) 1 d D U P A
1
F9_3 F 0.14812(15) 0.64064(14) 0.31271(15) 0.0467(4) Uani 0.956(2) 1 d D U P A
1
O1_4 O 0.31018(16) 0.56354(10) 0.20916(15) 0.0243(3) Uani 0.9610(13) 1 d D U P
A 1
C1_4 C 0.29586(14) 0.46930(12) 0.13769(13) 0.0244(3) Uani 0.9610(13) 1 d D U P
A 1
C2_4 C 0.26911(19) 0.45956(14) 0.02746(15) 0.0394(4) Uani 0.9610(13) 1 d D U P
A 1
F1_4 F 0.35951(14) 0.48849(10) 0.02260(11) 0.0543(4) Uani 0.9610(13) 1 d D U P
A 1
F2_4 F 0.22272(14) 0.36698(10) -0.04994(10) 0.0556(4) Uani 0.9610(13) 1 d D U P
A 1
F3_4 F 0.20404(14) 0.51596(11) 0.00868(10) 0.0557(4) Uani 0.9610(13) 1 d D U P
A 1
C3_4 C 0.19941(17) 0.40692(15) 0.13120(16) 0.0358(4) Uani 0.9610(13) 1 d D U P
A 1
F4_4 F 0.20729(12) 0.43147(10) 0.22665(11) 0.0483(3) Uani 0.9610(13) 1 d D U P
A 1
F5_4 F 0.10610(10) 0.42223(11) 0.07927(12) 0.0536(4) Uani 0.9610(13) 1 d D U P
A 1
F6_4 F 0.19320(15) 0.30973(10) 0.08278(12) 0.0478(4) Uani 0.9610(13) 1 d D U P
A 1
C4_4 C 0.39767(17) 0.43023(14) 0.17140(18) 0.0371(4) Uani 0.9610(13) 1 d D U P
A 1
F7_4 F 0.40562(12) 0.41131(10) 0.24936(11) 0.0515(3) Uani 0.9610(13) 1 d D U P
A 1
F8_4 F 0.39801(16) 0.34705(11) 0.09340(14) 0.0506(4) Uani 0.9610(13) 1 d D U P
A 1
F9_4 F 0.48607(13) 0.49720(14) 0.20730(19) 0.0534(5) Uani 0.9610(13) 1 d D U P
A 1
C1_6 C 0.06922(14) 0.92548(11) 0.92639(14) 0.0270(3) Uani 1 1 d D U . B 1
C2_6 C 0.17398(14) 0.97505(12) 1.01110(13) 0.0274(3) Uani 1 1 d D U . B 1
C3_6 C 0.22040(13) 1.04808(11) 0.99585(12) 0.0246(3) Uani 1 1 d D U . B 1
C4_6 C 0.14658(13) 1.04081(11) 0.89926(13) 0.0239(3) Uani 1 1 d D U . B 1
C5_6 C 0.05256(12) 0.96489(11) 0.85662(13) 0.0248(3) Uani 1 1 d D U . B 1
C6_6 C -0.04572(16) 0.93511(17) 0.75691(16) 0.0427(5) Uani 1 1 d D U . B 1
H6A_6 H -0.024175 0.921347 0.699784 0.064 Uiso 1 1 calc R U . B 1
H6B_6 H -0.083281 0.988659 0.766002 0.064 Uiso 1 1 calc R U . B 1
H6C_6 H -0.094068 0.875808 0.739644 0.064 Uiso 1 1 calc R U . B 1
C7_6 C 0.16044(18) 1.10617(14) 0.85390(16) 0.0377(4) Uani 1 1 d D U . B 1
H7A_6 H 0.121256 1.069499 0.777159 0.057 Uiso 1 1 calc R U . B 1
H7B_6 H 0.237338 1.127630 0.873570 0.057 Uiso 1 1 calc R U . B 1
H7C_6 H 0.131752 1.163941 0.881428 0.057 Uiso 1 1 calc R U . B 1
C8_6 C 0.32621(15) 1.12292(14) 1.07220(16) 0.0408(5) Uani 1 1 d D U . B 1
H8A_6 H 0.350224 1.151957 1.036475 0.061 Uiso 1 1 calc R U . B 1
H8B_6 H 0.380472 1.090663 1.098927 0.061 Uiso 1 1 calc R U . B 1
H8C_6 H 0.316811 1.174855 1.130902 0.061 Uiso 1 1 calc R U . B 1
C9_6 C 0.2246(2) 0.95979(18) 1.10517(17) 0.0495(6) Uani 1 1 d D U . B 1
H9A_6 H 0.193295 0.892867 1.087087 0.074 Uiso 1 1 calc R U . B 1
H9B_6 H 0.210755 1.007679 1.163110 0.074 Uiso 1 1 calc R U . B 1
H9C_6 H 0.302649 0.968892 1.126627 0.074 Uiso 1 1 calc R U . B 1
C10_6 C -0.00910(19) 0.84787(14) 0.9175(2) 0.0450(5) Uani 1 1 d D U . B 1
H10A_6 H -0.068475 0.815363 0.846788 0.068 Uiso 1 1 calc R U . B 1
H10B_6 H -0.037996 0.878611 0.969559 0.068 Uiso 1 1 calc R U . B 1
H10C_6 H 0.028065 0.799010 0.930234 0.068 Uiso 1 1 calc R U . B 1
C1_7 C 0.0864(6) 0.6029(6) 0.7241(6) 0.0246(12) Uani 0.500(2) 1 d D U P C 1
C2_7 C 0.0418(5) 0.6262(5) 0.6410(5) 0.0272(13) Uani 0.500(2) 1 d D U P C 1
C3_7 C 0.1134(4) 0.6125(3) 0.5906(3) 0.0246(9) Uani 0.500(2) 1 d D U P C 1
C4_7 C 0.2011(3) 0.5810(3) 0.6434(3) 0.0224(8) Uani 0.500(2) 1 d D U P C 1
C5_7 C 0.1867(2) 0.5778(2) 0.7276(3) 0.0219(6) Uani 0.500(2) 1 d D U P C 1
C6_7 C 0.2558(3) 0.5394(3) 0.7976(3) 0.0327(8) Uani 0.500(2) 1 d D U P C 1
H6A_7 H 0.228855 0.467987 0.764432 0.049 Uiso 0.500(2) 1 calc R U P C 1
H6B_7 H 0.252369 0.571295 0.865750 0.049 Uiso 0.500(2) 1 calc R U P C 1
H6C_7 H 0.330745 0.554209 0.807973 0.049 Uiso 0.500(2) 1 calc R U P C 1
C7_7 C 0.2923(3) 0.5509(3) 0.6138(3) 0.0336(8) Uani 0.500(2) 1 d D U P C 1
H7A_7 H 0.285614 0.480095 0.589246 0.050 Uiso 0.500(2) 1 calc R U P C 1
H7B_7 H 0.361502 0.587684 0.675258 0.050 Uiso 0.500(2) 1 calc R U P C 1
H7C_7 H 0.288985 0.565238 0.557626 0.050 Uiso 0.500(2) 1 calc R U P C 1
C8_7 C 0.0982(4) 0.6295(3) 0.4997(3) 0.0462(11) Uani 0.500(2) 1 d D U P C 1
H8A_7 H 0.049141 0.571305 0.434193 0.069 Uiso 0.500(2) 1 calc R U P C 1
H8B_7 H 0.168192 0.641479 0.498129 0.069 Uiso 0.500(2) 1 calc R U P C 1
H8C_7 H 0.067416 0.686943 0.507361 0.069 Uiso 0.500(2) 1 calc R U P C 1
C9_7 C -0.0602(3) 0.6591(3) 0.6099(4) 0.0487(13) Uani 0.500(2) 1 d D U P C 1
H9A_7 H -0.044883 0.721091 0.609302 0.073 Uiso 0.500(2) 1 calc R U P C 1
H9B_7 H -0.090737 0.669123 0.660451 0.073 Uiso 0.500(2) 1 calc R U P C 1
H9C_7 H -0.112129 0.608669 0.539666 0.073 Uiso 0.500(2) 1 calc R U P C 1
C10_7 C 0.0389(4) 0.6010(3) 0.7966(4) 0.0431(10) Uani 0.500(2) 1 d D U P C 1
H10A_7 H -0.025668 0.627494 0.785249 0.065 Uiso 0.500(2) 1 calc R U P C 1
H10B_7 H 0.092211 0.641224 0.869730 0.065 Uiso 0.500(2) 1 calc R U P C 1
H10C_7 H 0.019170 0.532937 0.782112 0.065 Uiso 0.500(2) 1 calc R U P C 1
C1_8 C 0.0217(5) 0.6218(5) 0.6514(5) 0.0236(11) Uani 0.500(2) 1 d D U P C 2
C2_8 C 0.1042(5) 0.5923(5) 0.7125(5) 0.0233(12) Uani 0.500(2) 1 d D U P C 2
C3_8 C 0.1836(3) 0.5763(3) 0.6711(3) 0.0230(8) Uani 0.500(2) 1 d D U P C 2
C4_8 C 0.1503(3) 0.5982(3) 0.5865(3) 0.0207(8) Uani 0.500(2) 1 d D U P C 2
C5_8 C 0.0516(3) 0.6285(2) 0.5756(2) 0.0226(6) Uani 0.500(2) 1 d D U P C 2
C6_8 C -0.0132(3) 0.6554(3) 0.4932(3) 0.0314(7) Uani 0.500(2) 1 d D U P C 2
H6A_8 H 0.036004 0.692897 0.482115 0.047 Uiso 0.500(2) 1 calc R U P C 2
H6B_8 H -0.060823 0.695571 0.516692 0.047 Uiso 0.500(2) 1 calc R U P C 2
H6C_8 H -0.056693 0.595173 0.427125 0.047 Uiso 0.500(2) 1 calc R U P C 2
C7_8 C 0.2046(3) 0.5874(3) 0.5147(3) 0.0319(8) Uani 0.500(2) 1 d D U P C 2
H7A_8 H 0.154164 0.541464 0.441813 0.048 Uiso 0.500(2) 1 calc R U P C 2
H7B_8 H 0.268794 0.561945 0.534667 0.048 Uiso 0.500(2) 1 calc R U P C 2
H7C_8 H 0.225962 0.651799 0.521017 0.048 Uiso 0.500(2) 1 calc R U P C 2
C8_8 C 0.2791(3) 0.5369(3) 0.7067(3) 0.0339(8) Uani 0.500(2) 1 d D U P C 2
H8A_8 H 0.256521 0.465124 0.674693 0.051 Uiso 0.500(2) 1 calc R U P C 2
H8B_8 H 0.310654 0.566076 0.783359 0.051 Uiso 0.500(2) 1 calc R U P C 2
H8C_8 H 0.332983 0.553607 0.685354 0.051 Uiso 0.500(2) 1 calc R U P C 2
C9_8 C 0.1031(4) 0.5743(3) 0.7991(3) 0.0361(9) Uani 0.500(2) 1 d D U P C 2
H9A_8 H 0.070646 0.504559 0.770209 0.054 Uiso 0.500(2) 1 calc R U P C 2
H9B_8 H 0.060725 0.615032 0.831412 0.054 Uiso 0.500(2) 1 calc R U P C 2
H9C_8 H 0.177287 0.591389 0.852169 0.054 Uiso 0.500(2) 1 calc R U P C 2
C10_8 C -0.0804(3) 0.6436(3) 0.6628(3) 0.0346(8) Uani 0.500(2) 1 d D U P C 2
H10A_8 H -0.093507 0.702270 0.655337 0.052 Uiso 0.500(2) 1 calc R U P C 2
H10B_8 H -0.072780 0.655573 0.732200 0.052 Uiso 0.500(2) 1 calc R U P C 2
H10C_8 H -0.141391 0.587321 0.608221 0.052 Uiso 0.500(2) 1 calc R U P C 2
C1_9 C 0.34070(15) 0.88363(14) 0.76163(15) 0.0333(4) Uani 1 1 d D U . D 1
H1_9 H 0.318881 0.898785 0.705547 0.040 Uiso 1 1 calc R U . D 1
C2_9 C 0.35721(13) 0.79288(12) 0.75444(14) 0.0296(3) Uani 1 1 d D U . D 1
H2_9 H 0.347791 0.735328 0.692335 0.036 Uiso 1 1 calc R U . D 1
C3_9 C 0.39034(13) 0.80131(13) 0.85545(14) 0.0302(3) Uani 1 1 d D U . D 1
H3_9 H 0.407516 0.750656 0.873118 0.036 Uiso 1 1 calc R U . D 1
C4_9 C 0.39336(14) 0.89696(13) 0.92444(14) 0.0328(4) Uani 1 1 d D U . D 1
H4_9 H 0.412921 0.923106 0.997468 0.039 Uiso 1 1 calc R U . D 1
C5_9 C 0.36200(14) 0.94845(12) 0.86622(16) 0.0331(4) Uani 1 1 d D U . D 1
H5_9 H 0.356439 1.015060 0.893336 0.040 Uiso 1 1 calc R U . D 1
O1_10 O 0.438(2) 0.708(3) 0.214(3) 0.037(4) Uani 0.1190(19) 1 d D U P A 2
C1_10 C 0.5107(14) 0.7576(12) 0.2010(11) 0.042(2) Uani 0.1190(19) 1 d D U P A 2
C2_10 C 0.4580(13) 0.7661(11) 0.0995(12) 0.049(3) Uani 0.1190(19) 1 d D U P A 2
F1_10 F 0.4026(11) 0.8352(9) 0.1137(10) 0.060(3) Uani 0.1190(19) 1 d D U P A 2
F2_10 F 0.535(2) 0.792(2) 0.075(3) 0.052(4) Uani 0.1190(19) 1 d D U P A 2
F3_10 F 0.3971(11) 0.6797(9) 0.0168(8) 0.057(3) Uani 0.1190(19) 1 d D U P A 2
C3_10 C 0.6032(13) 0.7031(11) 0.1958(11) 0.048(2) Uani 0.1190(19) 1 d D U P A 2
F4_10 F 0.6338(11) 0.6789(11) 0.2715(11) 0.053(3) Uani 0.1190(19) 1 d D U P A 2
F5_10 F 0.5662(10) 0.6238(8) 0.1030(9) 0.057(3) Uani 0.1190(19) 1 d D U P A 2
F6_10 F 0.690(2) 0.757(2) 0.208(3) 0.048(4) Uani 0.1190(19) 1 d D U P A 2
C4_10 C 0.5591(12) 0.8627(11) 0.2976(11) 0.052(3) Uani 0.1190(19) 1 d D U P A 2
F7_10 F 0.6302(9) 0.8593(9) 0.3820(8) 0.057(3) Uani 0.1190(19) 1 d D U P A 2
F8_10 F 0.615(2) 0.918(2) 0.278(2) 0.056(4) Uani 0.1190(19) 1 d D U P A 2
F9_10 F 0.4777(11) 0.9002(8) 0.3168(12) 0.058(3) Uani 0.1190(19) 1 d D U P A 2
O1_11 O 0.491(3) 0.701(3) 0.3961(18) 0.035(4) Uani 0.081(2) 1 d D U P A 2
C1_11 C 0.5428(13) 0.7174(11) 0.4960(15) 0.037(2) Uani 0.081(2) 1 d D U P A 2
C2_11 C 0.5945(14) 0.8295(11) 0.5700(12) 0.042(3) Uani 0.081(2) 1 d D U P A 2
F1_11 F 0.6889(19) 0.8529(18) 0.568(3) 0.032(4) Uani 0.081(2) 1 d D U P A 2
F2_11 F 0.6130(17) 0.8533(13) 0.6684(11) 0.051(3) Uani 0.081(2) 1 d D U P A 2
F3_11 F 0.5330(19) 0.8835(18) 0.540(2) 0.046(4) Uani 0.081(2) 1 d D U P A 2
C3_11 C 0.4566(13) 0.6822(12) 0.5246(14) 0.041(3) Uani 0.081(2) 1 d D U P A 2
F4_11 F 0.398(2) 0.5916(15) 0.449(2) 0.036(4) Uani 0.081(2) 1 d D U P A 2
F5_11 F 0.3922(15) 0.7437(14) 0.5353(15) 0.047(3) Uani 0.081(2) 1 d D U P A 2
F6_11 F 0.504(2) 0.680(2) 0.6135(18) 0.037(4) Uani 0.081(2) 1 d D U P A 2
C4_11 C 0.6320(12) 0.6592(11) 0.5117(12) 0.041(3) Uani 0.081(2) 1 d D U P A 2
F7_11 F 0.5906(15) 0.5635(10) 0.4668(14) 0.046(3) Uani 0.081(2) 1 d D U P A 2
F8_11 F 0.6938(12) 0.6922(13) 0.6129(10) 0.044(3) Uani 0.081(2) 1 d D U P A 2
F9_11 F 0.691(2) 0.6631(16) 0.4615(18) 0.044(4) Uani 0.081(2) 1 d D U P A 2
O1_12 O 0.291(2) 0.741(3) 0.312(4) 0.038(4) Uani 0.044(2) 1 d D U P A 2
C1_12 C 0.1962(19) 0.7679(15) 0.2931(17) 0.041(3) Uani 0.044(2) 1 d D U P A 2
C2_12 C 0.198(2) 0.8566(16) 0.3917(16) 0.043(3) Uani 0.044(2) 1 d D U P A 2
F1_12 F 0.202(3) 0.834(2) 0.465(2) 0.047(5) Uani 0.044(2) 1 d D U P A 2
F2_12 F 0.110(2) 0.892(2) 0.368(2) 0.049(5) Uani 0.044(2) 1 d D U P A 2
F3_12 F 0.281(3) 0.932(3) 0.434(3) 0.037(5) Uani 0.044(2) 1 d D U P A 2
C3_12 C 0.171(2) 0.7964(17) 0.2043(18) 0.044(3) Uani 0.044(2) 1 d D U P A 2
F4_12 F 0.181(4) 0.728(3) 0.122(2) 0.044(5) Uani 0.044(2) 1 d D U P A 2
F5_12 F 0.236(2) 0.8809(19) 0.240(2) 0.052(4) Uani 0.044(2) 1 d D U P A 2
F6_12 F 0.070(2) 0.808(3) 0.172(3) 0.044(5) Uani 0.044(2) 1 d D U P A 2
C4_12 C 0.1041(19) 0.6788(15) 0.2531(17) 0.044(3) Uani 0.044(2) 1 d D U P A 2
F7_12 F 0.087(2) 0.6071(18) 0.1589(18) 0.044(4) Uani 0.044(2) 1 d D U P A 2
F8_12 F 0.011(2) 0.706(2) 0.240(3) 0.052(5) Uani 0.044(2) 1 d D U P A 2
F9_12 F 0.126(3) 0.646(3) 0.321(3) 0.046(5) Uani 0.044(2) 1 d D U P A 2
O1_13 O 0.308(4) 0.569(2) 0.215(4) 0.038(5) Uani 0.0390(13) 1 d D U P A 2
C1_13 C 0.3024(16) 0.4717(18) 0.1819(16) 0.042(3) Uani 0.0390(13) 1 d D U P A 2
C2_13 C 0.1856(17) 0.4103(19) 0.1020(17) 0.043(4) Uani 0.0390(13) 1 d D U P A 2
F1_13 F 0.129(2) 0.423(2) 0.159(2) 0.045(4) Uani 0.0390(13) 1 d D U P A 2
F2_13 F 0.182(3) 0.3143(19) 0.054(3) 0.045(5) Uani 0.0390(13) 1 d D U P A 2
F3_13 F 0.139(2) 0.437(2) 0.0290(18) 0.042(4) Uani 0.0390(13) 1 d D U P A 2
C3_13 C 0.3851(19) 0.4395(19) 0.1354(19) 0.042(3) Uani 0.0390(13) 1 d D U P A 2
F4_13 F 0.477(2) 0.509(3) 0.198(3) 0.038(5) Uani 0.0390(13) 1 d D U P A 2
F5_13 F 0.352(3) 0.427(2) 0.0391(19) 0.049(4) Uani 0.0390(13) 1 d D U P A 2
F6_13 F 0.405(3) 0.354(2) 0.129(3) 0.042(5) Uani 0.0390(13) 1 d D U P A 2
C4_13 C 0.3289(18) 0.4533(17) 0.2781(16) 0.048(4) Uani 0.0390(13) 1 d D U P A 2
F7_13 F 0.4346(17) 0.479(2) 0.338(2) 0.049(5) Uani 0.0390(13) 1 d D U P A 2
F8_13 F 0.293(2) 0.3597(16) 0.247(2) 0.053(5) Uani 0.0390(13) 1 d D U P A 2
F9_13 F 0.283(2) 0.506(2) 0.339(2) 0.050(5) Uani 0.0390(13) 1 d D U P A 2
C1_15 C 0.0463(12) 1.0933(13) 0.5162(15) 0.048(3) Uani 0.376(3) 1 d D U P E -1
C2_15 C -0.0594(12) 1.0526(13) 0.4468(14) 0.043(2) Uani 0.376(3) 1 d D U P E -1
C3_15 C -0.1109(13) 0.9661(12) 0.4293(16) 0.050(2) Uani 0.376(3) 1 d D U P E -1
H3_15 H -0.185402 0.939059 0.382990 0.060 Uiso 0.376(3) 1 calc R U P E -1
C4_15 C -0.0535(13) 0.9179(13) 0.4798(16) 0.051(3) Uani 0.376(3) 1 d D U P E -1
H4_15 H -0.088411 0.855742 0.465372 0.061 Uiso 0.376(3) 1 calc R U P E -1
C5_15 C 0.0539(12) 0.9582(12) 0.5511(13) 0.041(2) Uani 0.376(3) 1 d D U P E -1
H5_15 H 0.092898 0.924847 0.586082 0.049 Uiso 0.376(3) 1 calc R U P E -1
C6_15 C 0.1025(13) 1.0480(12) 0.5698(15) 0.049(2) Uani 0.376(3) 1 d D U P E -1
H6_15 H 0.175354 1.078586 0.620187 0.058 Uiso 0.376(3) 1 calc R U P E -1
F1_15 F 0.0924(5) 1.1780(5) 0.5320(6) 0.088(3) Uani 0.376(3) 1 d D U P E -1
F2_15 F -0.1146(3) 1.0954(3) 0.3931(3) 0.0521(10) Uani 0.376(3) 1 d D U P E -1
C1_5 C 0.061(3) 1.182(2) 0.522(2) 0.062(5) Uani 0.124(3) 1 d D U P E -2
H1A_5 H 0.066759 1.158189 0.455119 0.093 Uiso 0.124(3) 1 calc R U P E -2
H1B_5 H 0.115122 1.244136 0.574533 0.093 Uiso 0.124(3) 1 calc R U P E -2
H1C_5 H -0.011240 1.192618 0.512469 0.093 Uiso 0.124(3) 1 calc R U P E -2
C2_5 C 0.083(2) 1.0980(18) 0.563(2) 0.065(5) Uani 0.124(3) 1 d D U P E -2
H2A_5 H 0.151340 1.078296 0.563933 0.078 Uiso 0.124(3) 1 calc R U P E -2
H2B_5 H 0.085343 1.122392 0.634073 0.078 Uiso 0.124(3) 1 calc R U P E -2
C3_5 C -0.0226(17) 1.0073(13) 0.4733(18) 0.064(4) Uani 0.124(3) 1 d D U P E -2
H3A_5 H -0.024692 0.983423 0.402494 0.077 Uiso 0.124(3) 1 calc R U P E -2
H3B_5 H -0.090433 1.027175 0.472837 0.077 Uiso 0.124(3) 1 calc R U P E -2
C4_5 C -0.0026(19) 0.9228(15) 0.512(2) 0.057(4) Uani 0.124(3) 1 d D U P E -2
H4A_5 H 0.002658 0.946541 0.583510 0.069 Uiso 0.124(3) 1 calc R U P E -2
H4B_5 H 0.061798 0.898202 0.507000 0.069 Uiso 0.124(3) 1 calc R U P E -2
C5_5 C -0.119(3) 0.839(3) 0.419(3) 0.119(10) Uani 0.124(3) 1 d D U P E -2
H5A_5 H -0.140031 0.843440 0.354426 0.179 Uiso 0.124(3) 1 calc R U P E -2
H5B_5 H -0.175365 0.850925 0.444006 0.179 Uiso 0.124(3) 1 calc R U P E -2
H5C_5 H -0.108072 0.772484 0.405005 0.179 Uiso 0.124(3) 1 calc R U P E -2


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
Al01 O1_10 1.65(2) . ?
Al01 O1_13 1.67(3) . ?
Al01 O1_12 1.70(3) . ?
Al01 O1_11 1.71(2) . ?
Al01 O1_3 1.7251(16) . ?
Al01 O1_4 1.7270(18) . ?
Al01 O1_1 1.734(2) . ?
Al01 O1_2 1.739(3) . ?
Al02 C4_6 2.1805(18) . ?
Al02 C3_6 2.1885(19) . ?
Al02 C2_6 2.1957(18) . ?
Al02 C5_6 2.2222(16) . ?
Al02 C1_6 2.2448(17) . ?
Al02 C5_9 2.3397(17) . ?
Al02 Al03 2.5078(15) . ?
Al03 C3_7 2.084(4) . ?
Al03 C2_7 2.120(7) . ?
Al03 C3_8 2.132(4) . ?
Al03 C2_8 2.185(7) . ?
Al03 C4_7 2.199(4) . ?
Al03 C4_8 2.241(4) . ?
Al03 C1_7 2.253(8) . ?
Al03 C5_7 2.273(3) . ?
Al03 C2_9 2.3276(17) . ?
Al03 C1_8 2.345(6) . ?
Al03 C5_8 2.348(3) . ?
Al03 C3_9 2.4989(19) . ?
O1_1 C1_1 1.350(2) . ?
C1_1 C3_1 1.554(3) . ?
C1_1 C2_1 1.554(3) . ?
C1_1 C4_1 1.564(3) . ?
C2_1 F3_1 1.318(3) . ?
C2_1 F1_1 1.341(3) . ?
C2_1 F2_1 1.342(2) . ?
C3_1 F4_1 1.323(3) . ?
C3_1 F5_1 1.329(3) . ?
C3_1 F6_1 1.346(2) . ?
C4_1 F7_1 1.328(3) . ?
C4_1 F8_1 1.331(3) . ?
C4_1 F9_1 1.339(3) . ?
O1_2 C1_2 1.349(3) . ?
C1_2 C3_2 1.551(3) . ?
C1_2 C2_2 1.553(3) . ?
C1_2 C4_2 1.560(3) . ?
C2_2 F3_2 1.326(3) . ?
C2_2 F1_2 1.328(3) . ?
C2_2 F2_2 1.352(3) . ?
C3_2 F4_2 1.325(3) . ?
C3_2 F5_2 1.329(3) . ?
C3_2 F6_2 1.336(3) . ?
C4_2 F9_2 1.314(3) . ?
C4_2 F8_2 1.334(3) . ?
C4_2 F7_2 1.345(3) . ?
O1_3 C1_3 1.350(2) . ?
C1_3 C4_3 1.550(3) . ?
C1_3 C3_3 1.555(3) . ?
C1_3 C2_3 1.559(3) . ?
C2_3 F1_3 1.327(3) . ?
C2_3 F2_3 1.335(2) . ?
C2_3 F3_3 1.336(3) . ?
C3_3 F4_3 1.330(3) . ?
C3_3 F5_3 1.337(2) . ?
C3_3 F6_3 1.341(2) . ?
C4_3 F9_3 1.332(3) . ?
C4_3 F7_3 1.337(3) . ?
C4_3 F8_3 1.342(3) . ?
O1_4 C1_4 1.350(2) . ?
C1_4 C4_4 1.548(3) . ?
C1_4 C3_4 1.550(2) . ?
C1_4 C2_4 1.557(3) . ?
C2_4 F3_4 1.319(3) . ?
C2_4 F2_4 1.336(2) . ?
C2_4 F1_4 1.339(3) . ?
C3_4 F4_4 1.328(2) . ?
C3_4 F5_4 1.334(3) . ?
C3_4 F6_4 1.343(2) . ?
C4_4 F9_4 1.324(3) . ?
C4_4 F8_4 1.338(3) . ?
C4_4 F7_4 1.339(3) . ?
C1_6 C5_6 1.419(2) . ?
C1_6 C2_6 1.428(3) . ?
C1_6 C10_6 1.502(2) . ?
C2_6 C3_6 1.423(2) . ?
C2_6 C9_6 1.503(3) . ?
C3_6 C4_6 1.427(2) . ?
C3_6 C8_6 1.506(2) . ?
C4_6 C5_6 1.434(2) . ?
C4_6 C7_6 1.505(2) . ?
C5_6 C6_6 1.497(2) . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_7 C2_7 1.425(8) . ?
C1_7 C5_7 1.433(6) . ?
C1_7 C10_7 1.507(7) . ?
C2_7 C3_7 1.436(7) . ?
C2_7 C9_7 1.492(6) . ?
C3_7 C4_7 1.426(6) . ?
C3_7 C8_7 1.494(5) . ?
C4_7 C5_7 1.417(5) . ?
C4_7 C7_7 1.509(5) . ?
C5_7 C6_7 1.514(5) . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C1_8 C2_8 1.423(8) . ?
C1_8 C5_8 1.426(6) . ?
C1_8 C10_8 1.508(6) . ?
C2_8 C3_8 1.435(7) . ?
C2_8 C9_8 1.498(6) . ?
C3_8 C4_8 1.423(6) . ?
C3_8 C8_8 1.491(5) . ?
C4_8 C5_8 1.426(5) . ?
C4_8 C7_8 1.515(5) . ?
C5_8 C6_8 1.508(5) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C1_9 C2_9 1.396(3) . ?
C1_9 C5_9 1.402(3) . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.414(3) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.393(3) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.420(3) . ?
C4_9 H4_9 0.9500 . ?
C5_9 H5_9 0.9500 . ?
O1_10 C1_10 1.357(14) . ?
C1_10 C2_10 1.549(12) . ?
C1_10 C4_10 1.555(12) . ?
C1_10 C3_10 1.558(12) . ?
C2_10 F1_10 1.326(12) . ?
C2_10 F3_10 1.334(13) . ?
C2_10 F2_10 1.345(13) . ?
C3_10 F5_10 1.317(12) . ?
C3_10 F4_10 1.320(12) . ?
C3_10 F6_10 1.325(13) . ?
C4_10 F8_10 1.325(13) . ?
C4_10 F7_10 1.345(12) . ?
C4_10 F9_10 1.349(12) . ?
O1_11 C1_11 1.351(14) . ?
C1_11 C2_11 1.554(13) . ?
C1_11 C4_11 1.558(12) . ?
C1_11 C3_11 1.560(13) . ?
C2_11 F3_11 1.318(13) . ?
C2_11 F2_11 1.333(13) . ?
C2_11 F1_11 1.342(13) . ?
C3_11 F6_11 1.319(13) . ?
C3_11 F5_11 1.324(13) . ?
C3_11 F4_11 1.338(13) . ?
F4_11 F9_13 1.75(4) . ?
C4_11 F7_11 1.323(13) . ?
C4_11 F9_11 1.326(13) . ?
C4_11 F8_11 1.326(13) . ?
O1_12 C1_12 1.352(15) . ?
C1_12 C2_12 1.550(13) . ?
C1_12 C4_12 1.556(13) . ?
C1_12 C3_12 1.557(13) . ?
C2_12 F1_12 1.327(13) . ?
C2_12 F3_12 1.334(14) . ?
C2_12 F2_12 1.337(14) . ?
C3_12 F5_12 1.318(14) . ?
C3_12 F6_12 1.331(14) . ?
C3_12 F4_12 1.332(14) . ?
C4_12 F9_12 1.318(13) . ?
C4_12 F7_12 1.327(13) . ?
C4_12 F8_12 1.332(14) . ?
O1_13 C1_13 1.353(15) . ?
C1_13 C3_13 1.547(13) . ?
C1_13 C2_13 1.551(13) . ?
C1_13 C4_13 1.564(13) . ?
C2_13 F3_13 1.332(13) . ?
C2_13 F2_13 1.335(14) . ?
C2_13 F1_13 1.341(14) . ?
C3_13 F5_13 1.322(14) . ?
C3_13 F4_13 1.335(14) . ?
C3_13 F6_13 1.338(14) . ?
C4_13 F8_13 1.319(14) . ?
C4_13 F7_13 1.330(13) . ?
C4_13 F9_13 1.335(14) . ?
C1_15 F1_15 1.311(16) . ?
C1_15 C2_15 1.361(10) . ?
C1_15 C6_15 1.367(10) . ?
C2_15 F2_15 1.331(15) . ?
C2_15 C3_15 1.353(10) . ?
C3_15 C4_15 1.379(10) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.385(10) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.377(10) . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_5 C2_5 1.68(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.64(2) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.65(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.68(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?

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_10 Al01 O1_13 111(2) . . ?
O1_10 Al01 O1_12 119(2) . . ?
O1_13 Al01 O1_12 96(2) . . ?
O1_10 Al01 O1_11 108.1(17) . . ?
O1_13 Al01 O1_11 112(2) . . ?
O1_12 Al01 O1_11 110(2) . . ?
O1_3 Al01 O1_4 106.84(9) . . ?
O1_3 Al01 O1_1 107.94(13) . . ?
O1_4 Al01 O1_1 114.57(13) . . ?
O1_3 Al01 O1_2 112.91(16) . . ?
O1_4 Al01 O1_2 107.26(15) . . ?
O1_1 Al01 O1_2 107.46(15) . . ?
C4_6 Al02 C3_6 38.11(6) . . ?
C4_6 Al02 C2_6 63.58(6) . . ?
C3_6 Al02 C2_6 37.89(6) . . ?
C4_6 Al02 C5_6 37.99(6) . . ?
C3_6 Al02 C5_6 63.21(6) . . ?
C2_6 Al02 C5_6 62.92(6) . . ?
C4_6 Al02 C1_6 62.82(6) . . ?
C3_6 Al02 C1_6 62.70(6) . . ?
C2_6 Al02 C1_6 37.49(7) . . ?
C5_6 Al02 C1_6 37.05(6) . . ?
C4_6 Al02 C5_9 99.13(7) . . ?
C3_6 Al02 C5_9 92.20(7) . . ?
C2_6 Al02 C5_9 120.16(7) . . ?
C5_6 Al02 C5_9 134.59(7) . . ?
C1_6 Al02 C5_9 154.83(7) . . ?
C4_6 Al02 Al03 151.85(5) . . ?
C3_6 Al02 Al03 170.03(5) . . ?
C2_6 Al02 Al03 136.51(5) . . ?
C5_6 Al02 Al03 124.26(5) . . ?
C1_6 Al02 Al03 118.33(5) . . ?
C5_9 Al02 Al03 86.03(5) . . ?
C3_7 Al03 C2_7 39.9(2) . . ?
C3_8 Al03 C2_8 38.80(18) . . ?
C3_7 Al03 C4_7 38.77(15) . . ?
C2_7 Al03 C4_7 64.6(2) . . ?
C3_8 Al03 C4_8 37.86(15) . . ?
C2_8 Al03 C4_8 62.89(18) . . ?
C3_7 Al03 C1_7 64.2(2) . . ?
C2_7 Al03 C1_7 37.9(2) . . ?
C4_7 Al03 C1_7 62.21(19) . . ?
C3_7 Al03 C5_7 63.87(14) . . ?
C2_7 Al03 C5_7 63.53(19) . . ?
C4_7 Al03 C5_7 36.92(13) . . ?
C1_7 Al03 C5_7 36.91(16) . . ?
C3_7 Al03 C2_9 105.15(15) . . ?
C2_7 Al03 C2_9 144.92(18) . . ?
C4_7 Al03 C2_9 89.38(12) . . ?
C1_7 Al03 C2_9 146.71(16) . . ?
C5_7 Al03 C2_9 109.82(10) . . ?
C3_8 Al03 C1_8 61.8(2) . . ?
C2_8 Al03 C1_8 36.4(2) . . ?
C4_8 Al03 C1_8 60.24(19) . . ?
C3_8 Al03 C5_8 61.83(14) . . ?
C2_8 Al03 C5_8 61.16(18) . . ?
C4_8 Al03 C5_8 36.11(12) . . ?
C1_8 Al03 C5_8 35.38(15) . . ?
C3_7 Al03 C3_9 129.23(15) . . ?
C2_7 Al03 C3_9 160.51(18) . . ?
C4_7 Al03 C3_9 97.63(12) . . ?
C1_7 Al03 C3_9 127.88(19) . . ?
C5_7 Al03 C3_9 97.57(10) . . ?
C2_9 Al03 C3_9 33.84(6) . . ?
C1_1 O1_1 Al01 146.8(2) . . ?
O1_1 C1_1 C3_1 107.88(19) . . ?
O1_1 C1_1 C2_1 112.4(2) . . ?
C3_1 C1_1 C2_1 108.80(16) . . ?
O1_1 C1_1 C4_1 109.70(19) . . ?
C3_1 C1_1 C4_1 108.94(16) . . ?
C2_1 C1_1 C4_1 109.03(16) . . ?
F3_1 C2_1 F1_1 107.45(18) . . ?
F3_1 C2_1 F2_1 108.25(18) . . ?
F1_1 C2_1 F2_1 106.70(17) . . ?
F3_1 C2_1 C1_1 110.98(18) . . ?
F1_1 C2_1 C1_1 110.86(17) . . ?
F2_1 C2_1 C1_1 112.37(17) . . ?
F4_1 C3_1 F5_1 107.0(2) . . ?
F4_1 C3_1 F6_1 107.18(18) . . ?
F5_1 C3_1 F6_1 107.6(2) . . ?
F4_1 C3_1 C1_1 111.55(17) . . ?
F5_1 C3_1 C1_1 110.93(19) . . ?
F6_1 C3_1 C1_1 112.35(16) . . ?
F7_1 C4_1 F8_1 107.78(19) . . ?
F7_1 C4_1 F9_1 107.7(2) . . ?
F8_1 C4_1 F9_1 107.4(2) . . ?
F7_1 C4_1 C1_1 110.72(16) . . ?
F8_1 C4_1 C1_1 113.01(18) . . ?
F9_1 C4_1 C1_1 110.02(19) . . ?
C1_2 O1_2 Al01 145.9(3) . . ?
O1_2 C1_2 C3_2 111.6(2) . . ?
O1_2 C1_2 C2_2 107.2(2) . . ?
C3_2 C1_2 C2_2 109.22(19) . . ?
O1_2 C1_2 C4_2 110.8(2) . . ?
C3_2 C1_2 C4_2 109.5(2) . . ?
C2_2 C1_2 C4_2 108.4(2) . . ?
F3_2 C2_2 F1_2 107.4(2) . . ?
F3_2 C2_2 F2_2 107.1(3) . . ?
F1_2 C2_2 F2_2 107.7(2) . . ?
F3_2 C2_2 C1_2 111.4(2) . . ?
F1_2 C2_2 C1_2 111.0(2) . . ?
F2_2 C2_2 C1_2 112.0(2) . . ?
F4_2 C3_2 F5_2 107.0(2) . . ?
F4_2 C3_2 F6_2 107.8(2) . . ?
F5_2 C3_2 F6_2 106.8(2) . . ?
F4_2 C3_2 C1_2 110.60(18) . . ?
F5_2 C3_2 C1_2 110.94(19) . . ?
F6_2 C3_2 C1_2 113.3(2) . . ?
F9_2 C4_2 F8_2 108.6(3) . . ?
F9_2 C4_2 F7_2 107.9(2) . . ?
F8_2 C4_2 F7_2 106.4(3) . . ?
F9_2 C4_2 C1_2 111.3(2) . . ?
F8_2 C4_2 C1_2 112.5(3) . . ?
F7_2 C4_2 C1_2 109.9(2) . . ?
C1_3 O1_3 Al01 147.96(15) . . ?
O1_3 C1_3 C4_3 109.72(16) . . ?
O1_3 C1_3 C3_3 107.30(16) . . ?
C4_3 C1_3 C3_3 109.31(16) . . ?
O1_3 C1_3 C2_3 112.10(16) . . ?
C4_3 C1_3 C2_3 109.29(17) . . ?
C3_3 C1_3 C2_3 109.07(15) . . ?
F1_3 C2_3 F2_3 108.01(17) . . ?
F1_3 C2_3 F3_3 107.29(17) . . ?
F2_3 C2_3 F3_3 107.00(18) . . ?
F1_3 C2_3 C1_3 110.96(16) . . ?
F2_3 C2_3 C1_3 112.93(17) . . ?
F3_3 C2_3 C1_3 110.41(16) . . ?
F4_3 C3_3 F5_3 107.6(2) . . ?
F4_3 C3_3 F6_3 107.77(19) . . ?
F5_3 C3_3 F6_3 107.80(16) . . ?
F4_3 C3_3 C1_3 110.90(17) . . ?
F5_3 C3_3 C1_3 110.39(16) . . ?
F6_3 C3_3 C1_3 112.24(18) . . ?
F9_3 C4_3 F7_3 108.12(18) . . ?
F9_3 C4_3 F8_3 107.5(2) . . ?
F7_3 C4_3 F8_3 107.12(18) . . ?
F9_3 C4_3 C1_3 110.78(17) . . ?
F7_3 C4_3 C1_3 111.04(18) . . ?
F8_3 C4_3 C1_3 112.07(17) . . ?
C1_4 O1_4 Al01 148.87(16) . . ?
O1_4 C1_4 C4_4 111.05(16) . . ?
O1_4 C1_4 C3_4 107.22(15) . . ?
C4_4 C1_4 C3_4 109.19(15) . . ?
O1_4 C1_4 C2_4 111.04(15) . . ?
C4_4 C1_4 C2_4 109.19(16) . . ?
C3_4 C1_4 C2_4 109.10(16) . . ?
F3_4 C2_4 F2_4 108.23(19) . . ?
F3_4 C2_4 F1_4 107.28(17) . . ?
F2_4 C2_4 F1_4 107.45(17) . . ?
F3_4 C2_4 C1_4 111.03(16) . . ?
F2_4 C2_4 C1_4 112.40(16) . . ?
F1_4 C2_4 C1_4 110.25(17) . . ?
F4_4 C3_4 F5_4 107.28(18) . . ?
F4_4 C3_4 F6_4 107.24(17) . . ?
F5_4 C3_4 F6_4 107.68(17) . . ?
F4_4 C3_4 C1_4 110.70(16) . . ?
F5_4 C3_4 C1_4 110.84(17) . . ?
F6_4 C3_4 C1_4 112.86(17) . . ?
F9_4 C4_4 F8_4 108.16(19) . . ?
F9_4 C4_4 F7_4 107.0(2) . . ?
F8_4 C4_4 F7_4 107.07(17) . . ?
F9_4 C4_4 C1_4 110.48(16) . . ?
F8_4 C4_4 C1_4 113.20(18) . . ?
F7_4 C4_4 C1_4 110.69(16) . . ?
C5_6 C1_6 C2_6 108.16(14) . . ?
C5_6 C1_6 C10_6 127.26(18) . . ?
C2_6 C1_6 C10_6 124.54(17) . . ?
C5_6 C1_6 Al02 70.61(9) . . ?
C2_6 C1_6 Al02 69.39(9) . . ?
C10_6 C1_6 Al02 127.26(12) . . ?
C3_6 C2_6 C1_6 108.04(14) . . ?
C3_6 C2_6 C9_6 124.97(18) . . ?
C1_6 C2_6 C9_6 126.83(18) . . ?
C3_6 C2_6 Al02 70.78(9) . . ?
C1_6 C2_6 Al02 73.12(9) . . ?
C9_6 C2_6 Al02 125.39(13) . . ?
C2_6 C3_6 C4_6 108.00(14) . . ?
C2_6 C3_6 C8_6 125.27(17) . . ?
C4_6 C3_6 C8_6 126.65(16) . . ?
C2_6 C3_6 Al02 71.33(9) . . ?
C4_6 C3_6 Al02 70.64(9) . . ?
C8_6 C3_6 Al02 126.19(12) . . ?
C3_6 C4_6 C5_6 107.83(14) . . ?
C3_6 C4_6 C7_6 126.34(16) . . ?
C5_6 C4_6 C7_6 125.66(16) . . ?
C3_6 C4_6 Al02 71.25(9) . . ?
C5_6 C4_6 Al02 72.58(9) . . ?
C7_6 C4_6 Al02 125.37(12) . . ?
C1_6 C5_6 C4_6 107.91(14) . . ?
C1_6 C5_6 C6_6 126.91(17) . . ?
C4_6 C5_6 C6_6 125.17(17) . . ?
C1_6 C5_6 Al02 72.34(9) . . ?
C4_6 C5_6 Al02 69.43(9) . . ?
C6_6 C5_6 Al02 124.62(12) . . ?
C5_6 C6_6 H6A_6 109.5 . . ?
C5_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C5_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C3_6 C8_6 H8A_6 109.5 . . ?
C3_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C3_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C2_6 C9_6 H9A_6 109.5 . . ?
C2_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C2_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C1_6 C10_6 H10A_6 109.5 . . ?
C1_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C1_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C2_7 C1_7 C5_7 108.3(5) . . ?
C2_7 C1_7 C10_7 128.0(5) . . ?
C5_7 C1_7 C10_7 123.7(5) . . ?
C2_7 C1_7 Al03 66.0(3) . . ?
C5_7 C1_7 Al03 72.3(3) . . ?
C10_7 C1_7 Al03 128.7(4) . . ?
C1_7 C2_7 C3_7 107.6(5) . . ?
C1_7 C2_7 C9_7 127.3(5) . . ?
C3_7 C2_7 C9_7 125.0(5) . . ?
C1_7 C2_7 Al03 76.1(3) . . ?
C3_7 C2_7 Al03 68.7(3) . . ?
C9_7 C2_7 Al03 120.6(4) . . ?
C4_7 C3_7 C2_7 107.7(4) . . ?
C4_7 C3_7 C8_7 126.7(5) . . ?
C2_7 C3_7 C8_7 125.7(5) . . ?
C4_7 C3_7 Al03 75.0(2) . . ?
C2_7 C3_7 Al03 71.4(3) . . ?
C8_7 C3_7 Al03 118.9(3) . . ?
C5_7 C4_7 C3_7 108.7(3) . . ?
C5_7 C4_7 C7_7 124.4(4) . . ?
C3_7 C4_7 C7_7 126.8(4) . . ?
C5_7 C4_7 Al03 74.4(2) . . ?
C3_7 C4_7 Al03 66.3(2) . . ?
C7_7 C4_7 Al03 127.5(3) . . ?
C4_7 C5_7 C1_7 107.6(4) . . ?
C4_7 C5_7 C6_7 126.0(3) . . ?
C1_7 C5_7 C6_7 125.8(4) . . ?
C4_7 C5_7 Al03 68.7(2) . . ?
C1_7 C5_7 Al03 70.8(3) . . ?
C6_7 C5_7 Al03 132.9(2) . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C3_7 C8_7 H8A_7 109.5 . . ?
C3_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C3_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_7 C9_7 H9A_7 109.5 . . ?
C2_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C2_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C1_7 C10_7 H10A_7 109.5 . . ?
C1_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C1_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C2_8 C1_8 C5_8 108.4(5) . . ?
C2_8 C1_8 C10_8 127.3(5) . . ?
C5_8 C1_8 C10_8 124.4(5) . . ?
C2_8 C1_8 Al03 65.7(3) . . ?
C5_8 C1_8 Al03 72.4(3) . . ?
C10_8 C1_8 Al03 127.3(4) . . ?
C1_8 C2_8 C3_8 107.7(5) . . ?
C1_8 C2_8 C9_8 125.6(5) . . ?
C3_8 C2_8 C9_8 126.6(5) . . ?
C1_8 C2_8 Al03 77.9(3) . . ?
C3_8 C2_8 Al03 68.6(3) . . ?
C9_8 C2_8 Al03 122.6(4) . . ?
C4_8 C3_8 C2_8 107.9(4) . . ?
C4_8 C3_8 C8_8 126.8(4) . . ?
C2_8 C3_8 C8_8 125.2(4) . . ?
C4_8 C3_8 Al03 75.2(2) . . ?
C2_8 C3_8 Al03 72.6(3) . . ?
C8_8 C3_8 Al03 121.2(3) . . ?
C3_8 C4_8 C5_8 108.3(3) . . ?
C3_8 C4_8 C7_8 127.5(4) . . ?
C5_8 C4_8 C7_8 124.1(4) . . ?
C3_8 C4_8 Al03 66.9(2) . . ?
C5_8 C4_8 Al03 76.0(2) . . ?
C7_8 C4_8 Al03 125.2(3) . . ?
C4_8 C5_8 C1_8 107.7(4) . . ?
C4_8 C5_8 C6_8 125.7(3) . . ?
C1_8 C5_8 C6_8 126.5(4) . . ?
C4_8 C5_8 Al03 67.9(2) . . ?
C1_8 C5_8 Al03 72.2(3) . . ?
C6_8 C5_8 Al03 128.6(2) . . ?
C5_8 C6_8 H6A_8 109.5 . . ?
C5_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
C5_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C4_8 C7_8 H7A_8 109.5 . . ?
C4_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C4_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C3_8 C8_8 H8A_8 109.5 . . ?
C3_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C3_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C2_8 C9_8 H9A_8 109.5 . . ?
C2_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C2_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C1_8 C10_8 H10A_8 109.5 . . ?
C1_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C1_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C2_9 C1_9 C5_9 107.96(16) . . ?
C2_9 C1_9 H1_9 126.0 . . ?
C5_9 C1_9 H1_9 126.0 . . ?
C1_9 C2_9 C3_9 108.31(16) . . ?
C1_9 C2_9 Al03 98.98(11) . . ?
C3_9 C2_9 Al03 79.73(10) . . ?
C1_9 C2_9 H2_9 125.8 . . ?
C3_9 C2_9 H2_9 125.8 . . ?
Al03 C2_9 H2_9 91.1 . . ?
C4_9 C3_9 C2_9 107.95(16) . . ?
C4_9 C3_9 Al03 102.11(12) . . ?
C2_9 C3_9 Al03 66.42(9) . . ?
C4_9 C3_9 H3_9 126.0 . . ?
C2_9 C3_9 H3_9 126.0 . . ?
Al03 C3_9 H3_9 99.3 . . ?
C3_9 C4_9 C5_9 107.84(16) . . ?
C3_9 C4_9 H4_9 126.1 . . ?
C5_9 C4_9 H4_9 126.1 . . ?
C1_9 C5_9 C4_9 107.93(16) . . ?
C1_9 C5_9 Al02 100.24(11) . . ?
C4_9 C5_9 Al02 80.21(10) . . ?
C1_9 C5_9 H5_9 126.0 . . ?
C4_9 C5_9 H5_9 126.0 . . ?
Al02 C5_9 H5_9 89.6 . . ?
C1_10 O1_10 Al01 154(3) . . ?
O1_10 C1_10 C2_10 111.8(16) . . ?
O1_10 C1_10 C4_10 108.4(17) . . ?
C2_10 C1_10 C4_10 109.2(11) . . ?
O1_10 C1_10 C3_10 109.2(17) . . ?
C2_10 C1_10 C3_10 109.1(11) . . ?
C4_10 C1_10 C3_10 109.1(11) . . ?
F1_10 C2_10 F3_10 111.8(14) . . ?
F1_10 C2_10 F2_10 107.6(17) . . ?
F3_10 C2_10 F2_10 104.9(16) . . ?
F1_10 C2_10 C1_10 110.4(12) . . ?
F3_10 C2_10 C1_10 111.7(12) . . ?
F2_10 C2_10 C1_10 110.3(16) . . ?
F5_10 C3_10 F4_10 110.7(13) . . ?
F5_10 C3_10 F6_10 107.7(16) . . ?
F4_10 C3_10 F6_10 107.5(17) . . ?
F5_10 C3_10 C1_10 108.3(11) . . ?
F4_10 C3_10 C1_10 109.0(11) . . ?
F6_10 C3_10 C1_10 113.7(17) . . ?
F8_10 C4_10 F7_10 105.9(17) . . ?
F8_10 C4_10 F9_10 112.0(17) . . ?
F7_10 C4_10 F9_10 110.8(13) . . ?
F8_10 C4_10 C1_10 109.0(15) . . ?
F7_10 C4_10 C1_10 110.4(11) . . ?
F9_10 C4_10 C1_10 108.7(11) . . ?
C1_11 O1_11 Al01 158(3) . . ?
O1_11 C1_11 C2_11 109.1(17) . . ?
O1_11 C1_11 C4_11 113.8(18) . . ?
C2_11 C1_11 C4_11 109.1(11) . . ?
O1_11 C1_11 C3_11 107.1(17) . . ?
C2_11 C1_11 C3_11 110.4(12) . . ?
C4_11 C1_11 C3_11 107.2(11) . . ?
F3_11 C2_11 F2_11 109.2(16) . . ?
F3_11 C2_11 F1_11 106.8(17) . . ?
F2_11 C2_11 F1_11 108.5(18) . . ?
F3_11 C2_11 C1_11 111.9(15) . . ?
F2_11 C2_11 C1_11 110.4(13) . . ?
F1_11 C2_11 C1_11 109.9(14) . . ?
F6_11 C3_11 F5_11 108.9(16) . . ?
F6_11 C3_11 F4_11 108.0(18) . . ?
F5_11 C3_11 F4_11 109.3(17) . . ?
F6_11 C3_11 C1_11 110.4(16) . . ?
F5_11 C3_11 C1_11 109.7(13) . . ?
F4_11 C3_11 C1_11 110.4(16) . . ?
C3_11 F4_11 F9_13 154(3) . . ?
F7_11 C4_11 F9_11 102.7(14) . . ?
F7_11 C4_11 F8_11 108.9(14) . . ?
F9_11 C4_11 F8_11 111.1(16) . . ?
F7_11 C4_11 C1_11 112.1(13) . . ?
F9_11 C4_11 C1_11 110.6(14) . . ?
F8_11 C4_11 C1_11 111.1(12) . . ?
C1_12 O1_12 Al01 157(3) . . ?
O1_12 C1_12 C2_12 112.2(19) . . ?
O1_12 C1_12 C4_12 109.6(18) . . ?
C2_12 C1_12 C4_12 109.5(13) . . ?
O1_12 C1_12 C3_12 109.1(18) . . ?
C2_12 C1_12 C3_12 108.7(13) . . ?
C4_12 C1_12 C3_12 107.5(13) . . ?
F1_12 C2_12 F3_12 108(2) . . ?
F1_12 C2_12 F2_12 107.0(18) . . ?
F3_12 C2_12 F2_12 105.0(19) . . ?
F1_12 C2_12 C1_12 112.6(16) . . ?
F3_12 C2_12 C1_12 111.6(19) . . ?
F2_12 C2_12 C1_12 111.9(16) . . ?
F5_12 C3_12 F6_12 107.4(19) . . ?
F5_12 C3_12 F4_12 109.0(19) . . ?
F6_12 C3_12 F4_12 108.1(19) . . ?
F5_12 C3_12 C1_12 110.2(16) . . ?
F6_12 C3_12 C1_12 110.4(17) . . ?
F4_12 C3_12 C1_12 111.7(19) . . ?
F9_12 C4_12 F7_12 110.7(19) . . ?
F9_12 C4_12 F8_12 108.9(19) . . ?
F7_12 C4_12 F8_12 104.6(18) . . ?
F9_12 C4_12 C1_12 110.4(18) . . ?
F7_12 C4_12 C1_12 112.0(16) . . ?
F8_12 C4_12 C1_12 110.1(17) . . ?
C1_13 O1_13 Al01 148(3) . . ?
O1_13 C1_13 C3_13 109.8(19) . . ?
O1_13 C1_13 C2_13 110.6(19) . . ?
C3_13 C1_13 C2_13 111.9(14) . . ?
O1_13 C1_13 C4_13 108.9(19) . . ?
C3_13 C1_13 C4_13 109.4(13) . . ?
C2_13 C1_13 C4_13 106.1(13) . . ?
F3_13 C2_13 F2_13 108.4(18) . . ?
F3_13 C2_13 F1_13 109.6(18) . . ?
F2_13 C2_13 F1_13 107.3(19) . . ?
F3_13 C2_13 C1_13 114.4(17) . . ?
F2_13 C2_13 C1_13 111.3(18) . . ?
F1_13 C2_13 C1_13 105.6(16) . . ?
F5_13 C3_13 F4_13 109(2) . . ?
F5_13 C3_13 F6_13 106.1(18) . . ?
F4_13 C3_13 F6_13 109(2) . . ?
F5_13 C3_13 C1_13 112.8(17) . . ?
F4_13 C3_13 C1_13 108.2(18) . . ?
F6_13 C3_13 C1_13 112.2(17) . . ?
F8_13 C4_13 F7_13 108.0(18) . . ?
F8_13 C4_13 F9_13 107.6(18) . . ?
F7_13 C4_13 F9_13 107.0(17) . . ?
F8_13 C4_13 C1_13 111.3(16) . . ?
F7_13 C4_13 C1_13 111.6(16) . . ?
F9_13 C4_13 C1_13 111.1(16) . . ?
C4_13 F9_13 F4_11 100.0(19) . . ?
F1_15 C1_15 C2_15 118.5(9) . . ?
F1_15 C1_15 C6_15 120.7(8) . . ?
C2_15 C1_15 C6_15 120.7(9) . . ?
F2_15 C2_15 C3_15 118.1(9) . . ?
F2_15 C2_15 C1_15 121.3(10) . . ?
C3_15 C2_15 C1_15 120.6(8) . . ?
C2_15 C3_15 C4_15 119.0(9) . . ?
C2_15 C3_15 H3_15 120.5 . . ?
C4_15 C3_15 H3_15 120.5 . . ?
C3_15 C4_15 C5_15 121.4(9) . . ?
C3_15 C4_15 H4_15 119.3 . . ?
C5_15 C4_15 H4_15 119.3 . . ?
C6_15 C5_15 C4_15 118.0(9) . . ?
C6_15 C5_15 H5_15 121.0 . . ?
C4_15 C5_15 H5_15 121.0 . . ?
C1_15 C6_15 C5_15 120.2(9) . . ?
C1_15 C6_15 H6_15 119.9 . . ?
C5_15 C6_15 H6_15 119.9 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 C2_5 C1_5 101.0(18) . . ?
C3_5 C2_5 H2A_5 111.6 . . ?
C1_5 C2_5 H2A_5 111.6 . . ?
C3_5 C2_5 H2B_5 111.6 . . ?
C1_5 C2_5 H2B_5 111.6 . . ?
H2A_5 C2_5 H2B_5 109.4 . . ?
C2_5 C3_5 C4_5 102.1(18) . . ?
C2_5 C3_5 H3A_5 111.4 . . ?
C4_5 C3_5 H3A_5 111.3 . . ?
C2_5 C3_5 H3B_5 111.4 . . ?
C4_5 C3_5 H3B_5 111.4 . . ?
H3A_5 C3_5 H3B_5 109.2 . . ?
C3_5 C4_5 C5_5 97.2(18) . . ?
C3_5 C4_5 H4A_5 112.3 . . ?
C5_5 C4_5 H4A_5 112.3 . . ?
C3_5 C4_5 H4B_5 112.3 . . ?
C5_5 C4_5 H4B_5 112.3 . . ?
H4A_5 C4_5 H4B_5 109.9 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_P-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2210632'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V109 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C55 H39 Al4 F57 O6'
_chemical_formula_moiety         'C24 Al2 F55 O6, C25 H35 Al2, C6 H4 F2'
_chemical_formula_weight         1986.78
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.709(5)
_cell_length_b                   17.095(7)
_cell_length_c                   17.529(6)
_cell_angle_alpha                113.074(10)
_cell_angle_beta                 102.677(16)
_cell_angle_gamma                96.97(2)
_cell_volume                     3587(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.2765
_cell_measurement_theta_max      27.3825
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'layering solution of complex salt in 1,2-difluorobenzene with n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_T_max  0.7456
_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           0.6
_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            90757
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16611
_reflns_number_gt                12753
_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 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0434P)²+3.5577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         16611
_refine_ls_number_parameters     1312
_refine_ls_number_restraints     9454
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.061
_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'
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
O1_1 O 0.66996(12) 0.15731(10) 0.40397(9) 0.0241(3) Uani 1 1 d D U . A 1
C1_1 C 0.69786(15) 0.08323(13) 0.36057(13) 0.0189(4) Uani 1 1 d D U . A 1
C2_1 C 0.60414(17) 0.02059(15) 0.28384(15) 0.0288(5) Uani 1 1 d D U . A 1
F1_1 F 0.53585(11) -0.01534(10) 0.31162(10) 0.0415(4) Uani 1 1 d D U . A 1
F2_1 F 0.63013(11) -0.04517(9) 0.22518(9) 0.0367(3) Uani 1 1 d D U . A 1
F3_1 F 0.55575(11) 0.06187(9) 0.24254(9) 0.0360(3) Uani 1 1 d D U . A 1
C3_1 C 0.78731(18) 0.10471(16) 0.32520(14) 0.0283(5) Uani 1 1 d D U . A 1
F4_1 F 0.85328(10) 0.17781(9) 0.38366(9) 0.0340(3) Uani 1 1 d D U . A 1
F5_1 F 0.75108(12) 0.11591(11) 0.25346(9) 0.0421(4) Uani 1 1 d D U . A 1
F6_1 F 0.83864(11) 0.04158(10) 0.30510(9) 0.0381(3) Uani 1 1 d D U . A 1
C4_1 C 0.73346(17) 0.03933(14) 0.42083(14) 0.0252(5) Uani 1 1 d D U . A 1
F7_1 F 0.82878(10) 0.08146(8) 0.47305(8) 0.0274(3) Uani 1 1 d D U . A 1
F8_1 F 0.73335(12) -0.04409(9) 0.37676(10) 0.0393(4) Uani 1 1 d D U . A 1
F9_1 F 0.67189(11) 0.04301(10) 0.47059(10) 0.0373(3) Uani 1 1 d D U . A 1
O1_2 O 0.75072(11) 0.34552(10) 0.48060(10) 0.0228(3) Uani 1 1 d D U . B 1
C1_2 C 0.73544(16) 0.39683(14) 0.43805(14) 0.0227(4) Uani 1 1 d D U . B 1
C2_2 C 0.80881(18) 0.38493(17) 0.38065(16) 0.0326(5) Uani 1 1 d D U . B 1
F1_2 F 0.77266(12) 0.30771(11) 0.31036(9) 0.0434(4) Uani 1 1 d D U . B 1
F2_2 F 0.81896(12) 0.44746(11) 0.35344(11) 0.0458(4) Uani 1 1 d D U . B 1
F3_2 F 0.90202(10) 0.38531(10) 0.42335(10) 0.0373(3) Uani 1 1 d D U . B 1
C3_2 C 0.7591(2) 0.49412(16) 0.50447(17) 0.0368(6) Uani 1 1 d D U . B 1
F4_2 F 0.72108(14) 0.50233(10) 0.56956(10) 0.0454(4) Uani 1 1 d D U . B 1
F5_2 F 0.86096(12) 0.52683(10) 0.53756(10) 0.0453(4) Uani 1 1 d D U . B 1
F6_2 F 0.71962(13) 0.54265(10) 0.46734(11) 0.0482(4) Uani 1 1 d D U . B 1
C4_2 C 0.62198(18) 0.37067(17) 0.37909(17) 0.0325(5) Uani 1 1 d D U . B 1
F7_2 F 0.56027(11) 0.40491(11) 0.42592(11) 0.0453(4) Uani 1 1 d D U . B 1
F8_2 F 0.61249(11) 0.39625(11) 0.31541(10) 0.0433(4) Uani 1 1 d D U . B 1
F9_2 F 0.58793(11) 0.28388(9) 0.34185(9) 0.0367(3) Uani 1 1 d D U . B 1
O1_3 O 0.59098(11) 0.27551(10) 0.52595(10) 0.0249(3) Uani 1 1 d D U . C 1
C1_3 C 0.49776(15) 0.25238(14) 0.53558(13) 0.0211(4) Uani 1 1 d D U . C 1
C2_3 C 0.41340(18) 0.21491(18) 0.44693(16) 0.0337(6) Uani 1 1 d D U . C 1
F1_3 F 0.39397(12) 0.27908(12) 0.42437(11) 0.0499(4) Uani 1 1 d D U . C 1
F2_3 F 0.32507(10) 0.17371(12) 0.44789(10) 0.0460(4) Uani 1 1 d D U . C 1
F3_3 F 0.44452(11) 0.15784(11) 0.38532(9) 0.0437(4) Uani 1 1 d D U . C 1
C3_3 C 0.49693(19) 0.18290(17) 0.57137(16) 0.0333(5) Uani 1 1 d D U . C 1
F4_3 F 0.58545(13) 0.20220(11) 0.63191(11) 0.0499(4) Uani 1 1 d D U . C 1
F5_3 F 0.48755(13) 0.10387(10) 0.50843(11) 0.0488(4) Uani 1 1 d D U . C 1
F6_3 F 0.42143(13) 0.17884(11) 0.60702(11) 0.0471(4) Uani 1 1 d D U . C 1
C4_3 C 0.47606(18) 0.33619(17) 0.60000(16) 0.0323(5) Uani 1 1 d D U . C 1
F7_3 F 0.53127(12) 0.35576(11) 0.68143(9) 0.0427(4) Uani 1 1 d D U . C 1
F8_3 F 0.37694(11) 0.32676(11) 0.59702(12) 0.0475(4) Uani 1 1 d D U . C 1
F9_3 F 0.50194(12) 0.40352(10) 0.58331(12) 0.0459(4) Uani 1 1 d D U . C 1
O1_4 O 0.98420(10) 0.21845(9) 0.62252(9) 0.0184(3) Uani 1 1 d D U . D 1
C1_4 C 1.07953(14) 0.23789(12) 0.61413(13) 0.0164(4) Uani 1 1 d D U . D 1
C2_4 C 1.09087(16) 0.31544(14) 0.58891(15) 0.0244(5) Uani 1 1 d D U . D 1
F1_4 F 1.11094(10) 0.39143(8) 0.65842(10) 0.0331(3) Uani 1 1 d D U . D 1
F2_4 F 1.16515(11) 0.31754(10) 0.55201(10) 0.0370(3) Uani 1 1 d D U . D 1
F3_4 F 1.00336(10) 0.30973(9) 0.53364(9) 0.0349(3) Uani 1 1 d D U . D 1
C3_4 C 1.09431(15) 0.15532(14) 0.54181(14) 0.0216(4) Uani 1 1 d D U . D 1
F4_4 F 1.05941(10) 0.08414(8) 0.54987(9) 0.0294(3) Uani 1 1 d D U . D 1
F5_4 F 1.04228(10) 0.14560(9) 0.46348(8) 0.0328(3) Uani 1 1 d D U . D 1
F6_4 F 1.19273(9) 0.15989(9) 0.54481(9) 0.0281(3) Uani 1 1 d D U . D 1
C4_4 C 1.16227(15) 0.26193(14) 0.70090(14) 0.0211(4) Uani 1 1 d D U . D 1
F7_4 F 1.17203(10) 0.19140(9) 0.71453(9) 0.0299(3) Uani 1 1 d D U . D 1
F8_4 F 1.25492(9) 0.29980(9) 0.70327(8) 0.0285(3) Uani 1 1 d D U . D 1
F9_4 F 1.13702(9) 0.31693(8) 0.76774(8) 0.0271(3) Uani 1 1 d D U . D 1
O1_5 O 0.9263(6) 0.3591(4) 0.7383(5) 0.0200(12) Uani 0.817(3) 1 d D U P D 1
C1_5 C 0.9057(3) 0.4371(3) 0.7813(2) 0.0187(7) Uani 0.817(3) 1 d D U P D 1
C2_5 C 0.7885(2) 0.42811(17) 0.76880(18) 0.0243(6) Uani 0.817(3) 1 d D U P D 1
F1_5 F 0.7477(3) 0.3564(3) 0.7736(3) 0.0337(10) Uani 0.817(3) 1 d D U P D 1
F2_5 F 0.76638(17) 0.49517(14) 0.82787(16) 0.0392(6) Uani 0.817(3) 1 d D U P D
1
F3_5 F 0.7411(2) 0.4210(3) 0.6905(3) 0.0298(7) Uani 0.817(3) 1 d D U P D 1
C3_5 C 0.9440(2) 0.50215(18) 0.7461(2) 0.0289(6) Uani 0.817(3) 1 d D U P D 1
F4_5 F 1.0455(2) 0.5311(2) 0.7775(2) 0.0368(7) Uani 0.817(3) 1 d D U P D 1
F5_5 F 0.9221(4) 0.4641(4) 0.6618(3) 0.0416(10) Uani 0.817(3) 1 d D U P D 1
F6_5 F 0.9027(2) 0.57161(16) 0.7686(2) 0.0499(8) Uani 0.817(3) 1 d D U P D 1
C4_5 C 0.9635(2) 0.47277(18) 0.87900(17) 0.0287(7) Uani 0.817(3) 1 d D U P D 1
F7_5 F 1.0579(4) 0.4593(5) 0.8903(5) 0.0345(12) Uani 0.817(3) 1 d D U P D 1
F8_5 F 0.9704(4) 0.5580(2) 0.9220(3) 0.0481(11) Uani 0.817(3) 1 d D U P D 1
F9_5 F 0.9151(3) 0.4323(2) 0.9160(2) 0.0406(8) Uani 0.817(3) 1 d D U P D 1
O1_6 O 0.928(3) 0.3631(15) 0.740(2) 0.019(5) Uani 0.183(3) 1 d D U P D 2
C1_6 C 0.9071(9) 0.4399(10) 0.7876(9) 0.022(3) Uani 0.183(3) 1 d D U P D 2
C2_6 C 0.8349(8) 0.4246(7) 0.8402(7) 0.029(2) Uani 0.183(3) 1 d D U P D 2
F1_6 F 0.8862(11) 0.4085(11) 0.9037(10) 0.042(3) Uani 0.183(3) 1 d D U P D 2
F2_6 F 0.7907(8) 0.4909(6) 0.8692(7) 0.036(2) Uani 0.183(3) 1 d D U P D 2
F3_6 F 0.7628(14) 0.3510(10) 0.7898(13) 0.026(3) Uani 0.183(3) 1 d D U P D 2
C3_6 C 0.8538(8) 0.4757(7) 0.7241(7) 0.029(2) Uani 0.183(3) 1 d D U P D 2
F4_6 F 0.8981(15) 0.4637(15) 0.6612(11) 0.027(3) Uani 0.183(3) 1 d D U P D 2
F5_6 F 0.7555(11) 0.4362(15) 0.6867(15) 0.040(4) Uani 0.183(3) 1 d D U P D 2
F6_6 F 0.8573(9) 0.5600(6) 0.7654(7) 0.036(2) Uani 0.183(3) 1 d D U P D 2
C4_6 C 1.0102(8) 0.5051(7) 0.8494(7) 0.028(2) Uani 0.183(3) 1 d D U P D 2
F7_6 F 1.0642(9) 0.5353(10) 0.8098(7) 0.028(2) Uani 0.183(3) 1 d D U P D 2
F8_6 F 0.9937(15) 0.5719(9) 0.9124(11) 0.033(3) Uani 0.183(3) 1 d D U P D 2
F9_6 F 1.0693(19) 0.4664(18) 0.887(2) 0.025(4) Uani 0.183(3) 1 d D U P D 2
C1_7 C 1.0561(10) 0.7601(8) 0.8177(8) 0.036(2) Uani 0.277(4) 1 d D U P E 1
C2_7 C 1.0369(11) 0.8053(9) 0.8945(8) 0.040(2) Uani 0.277(4) 1 d D U P E 1
C3_7 C 0.9834(16) 0.8687(13) 0.9031(12) 0.043(3) Uani 0.277(4) 1 d D U P E 1
H3_7 H 0.970887 0.899723 0.956969 0.052 Uiso 0.277(4) 1 calc R U P E 1
C4_7 C 0.947(3) 0.888(2) 0.8353(14) 0.046(3) Uani 0.277(4) 1 d D U P E 1
H4_7 H 0.908383 0.931758 0.841268 0.055 Uiso 0.277(4) 1 calc R U P E 1
C5_7 C 0.9681(14) 0.8449(12) 0.7583(11) 0.045(3) Uani 0.277(4) 1 d D U P E 1
H5_7 H 0.947540 0.860915 0.712127 0.054 Uiso 0.277(4) 1 calc R U P E 1
C6_7 C 1.0189(11) 0.7774(10) 0.7475(9) 0.041(2) Uani 0.277(4) 1 d D U P E 1
H6_7 H 1.027831 0.743820 0.692792 0.049 Uiso 0.277(4) 1 calc R U P E 1
F1_7 F 1.1118(5) 0.6999(4) 0.8091(4) 0.0468(18) Uani 0.277(4) 1 d D U P E 1
F2_7 F 1.0770(15) 0.7838(12) 0.9586(8) 0.066(3) Uani 0.277(4) 1 d D U P E 1
C1_9 C 1.0420(5) 0.7876(4) 0.8717(4) 0.0461(12) Uani 0.723(4) 1 d D U P E 2
C2_9 C 0.9974(6) 0.8582(5) 0.8964(4) 0.0443(12) Uani 0.723(4) 1 d D U P E 2
C3_9 C 0.9479(11) 0.8830(8) 0.8354(6) 0.0463(14) Uani 0.723(4) 1 d D U P E 2
H3_9 H 0.919158 0.932767 0.852519 0.056 Uiso 0.723(4) 1 calc R U P E 2
C4_9 C 0.9402(5) 0.8347(5) 0.7480(5) 0.0490(15) Uani 0.723(4) 1 d D U P E 2
H4_9 H 0.904029 0.850408 0.705447 0.059 Uiso 0.723(4) 1 calc R U P E 2
C5_9 C 0.9850(5) 0.7640(4) 0.7236(4) 0.0510(13) Uani 0.723(4) 1 d D U P E 2
H5_9 H 0.980698 0.731497 0.664402 0.061 Uiso 0.723(4) 1 calc R U P E 2
C6_9 C 1.0363(5) 0.7410(4) 0.7862(4) 0.0484(12) Uani 0.723(4) 1 d D U P E 2
H6_9 H 1.067735 0.692715 0.769895 0.058 Uiso 0.723(4) 1 calc R U P E 2
F1_9 F 1.0907(5) 0.7659(5) 0.9334(4) 0.0747(14) Uani 0.723(4) 1 d D U P E 2
F2_9 F 1.00294(19) 0.90286(18) 0.97926(18) 0.0616(9) Uani 0.723(4) 1 d D U P E
2
O1_8 O 0.82211(10) 0.18130(9) 0.68745(9) 0.0183(3) Uani 1 1 d D U . F 1
C1_8 C 0.83264(15) 0.13202(13) 0.73217(13) 0.0191(4) Uani 1 1 d D U . F 1
C2_8 C 0.72461(18) 0.10000(16) 0.73780(16) 0.0288(5) Uani 1 1 d D U . F 1
F1_8 F 0.67827(10) 0.16561(10) 0.76268(9) 0.0328(3) Uani 1 1 d D U . F 1
F2_8 F 0.72998(12) 0.06651(12) 0.79581(12) 0.0484(4) Uani 1 1 d D U . F 1
F3_8 F 0.66591(11) 0.03973(10) 0.66167(11) 0.0428(4) Uani 1 1 d D U . F 1
C3_8 C 0.87532(18) 0.05201(15) 0.68485(15) 0.0284(5) Uani 1 1 d D U . F 1
F4_8 F 0.97590(11) 0.07532(10) 0.69861(10) 0.0380(3) Uani 1 1 d D U . F 1
F5_8 F 0.83006(13) 0.01646(10) 0.60044(9) 0.0414(4) Uani 1 1 d D U . F 1
F6_8 F 0.85883(13) -0.01003(10) 0.71221(11) 0.0444(4) Uani 1 1 d D U . F 1
C4_8 C 0.90684(18) 0.18725(16) 0.82528(15) 0.0281(5) Uani 1 1 d D U . F 1
F7_8 F 0.99052(10) 0.23354(10) 0.82244(9) 0.0366(3) Uani 1 1 d D U . F 1
F8_8 F 0.93783(12) 0.13800(11) 0.86475(9) 0.0402(4) Uani 1 1 d D U . F 1
F9_8 F 0.86307(12) 0.24368(10) 0.87498(9) 0.0421(4) Uani 1 1 d D U . F 1
C1_10 C 0.22133(15) 0.22172(14) 0.04855(14) 0.0210(4) Uani 1 1 d D U . . .
C2_10 C 0.26940(16) 0.22851(14) 0.13220(14) 0.0228(4) Uani 1 1 d D U . . .
C3_10 C 0.29053(16) 0.14525(15) 0.12131(15) 0.0259(5) Uani 1 1 d D U . . .
C4_10 C 0.25641(16) 0.08839(14) 0.03103(16) 0.0268(5) Uani 1 1 d D U . . .
C5_10 C 0.21542(16) 0.13636(14) -0.01426(14) 0.0235(4) Uani 1 1 d D U . . .
C6_10 C 0.16921(19) 0.09997(18) -0.11070(15) 0.0380(6) Uani 1 1 d D U . . .
H6A_10 H 0.211670 0.063480 -0.140041 0.057 Uiso 1 1 calc R U . . .
H6B_10 H 0.166192 0.148128 -0.127557 0.057 Uiso 1 1 calc R U . . .
H6C_10 H 0.099632 0.064553 -0.127420 0.057 Uiso 1 1 calc R U . . .
C7_10 C 0.2564(2) -0.00722(16) -0.0096(2) 0.0459(7) Uani 1 1 d D U . . .
H7A_10 H 0.204708 -0.040055 0.004153 0.069 Uiso 1 1 calc R U . . .
H7B_10 H 0.324417 -0.015412 0.013222 0.069 Uiso 1 1 calc R U . . .
H7C_10 H 0.240158 -0.028436 -0.072644 0.069 Uiso 1 1 calc R U . . .
C8_10 C 0.3353(2) 0.1226(2) 0.19405(19) 0.0423(7) Uani 1 1 d D U . . .
H8A_10 H 0.351053 0.064933 0.170234 0.063 Uiso 1 1 calc R U . . .
H8B_10 H 0.285586 0.121488 0.226375 0.063 Uiso 1 1 calc R U . . .
H8C_10 H 0.398456 0.166464 0.233012 0.063 Uiso 1 1 calc R U . . .
C9_10 C 0.2871(2) 0.30578(17) 0.21726(15) 0.0363(6) Uani 1 1 d D U . . .
H9A_10 H 0.300572 0.359693 0.210022 0.054 Uiso 1 1 calc R U . . .
H9B_10 H 0.346281 0.305497 0.260166 0.054 Uiso 1 1 calc R U . . .
H9C_10 H 0.225911 0.302659 0.237200 0.054 Uiso 1 1 calc R U . . .
C10_10 C 0.17860(19) 0.29157(16) 0.03095(17) 0.0314(5) Uani 1 1 d D U . . .
H10A_10 H 0.169638 0.279605 -0.029906 0.047 Uiso 1 1 calc R U . . .
H10B_10 H 0.226201 0.348457 0.068472 0.047 Uiso 1 1 calc R U . . .
H10C_10 H 0.112010 0.292345 0.042782 0.047 Uiso 1 1 calc R U . . .
C1_11 C 0.62553(17) 0.36781(14) 0.00128(15) 0.0249(5) Uani 1 1 d D U . . .
C2_11 C 0.61384(16) 0.42099(13) 0.08333(14) 0.0223(4) Uani 1 1 d D U . . .
C3_11 C 0.50965(17) 0.43021(13) 0.06918(14) 0.0216(4) Uani 1 1 d D U . . .
C4_11 C 0.45827(17) 0.38176(14) -0.02079(14) 0.0225(4) Uani 1 1 d D U . . .
C5_11 C 0.52901(18) 0.34186(14) -0.06243(14) 0.0245(5) Uani 1 1 d D U . . .
C6_11 C 0.5067(2) 0.28576(17) -0.15869(16) 0.0401(6) Uani 1 1 d D U . . .
H6A_11 H 0.432251 0.267689 -0.186148 0.060 Uiso 1 1 calc R U . . .
H6B_11 H 0.534826 0.233880 -0.167583 0.060 Uiso 1 1 calc R U . . .
H6C_11 H 0.538635 0.319427 -0.184615 0.060 Uiso 1 1 calc R U . . .
C7_11 C 0.34841(19) 0.37330(17) -0.06653(18) 0.0357(6) Uani 1 1 d D U . . .
H7A_11 H 0.346296 0.395207 -0.110690 0.054 Uiso 1 1 calc R U . . .
H7B_11 H 0.315558 0.407452 -0.024422 0.054 Uiso 1 1 calc R U . . .
H7C_11 H 0.311732 0.311719 -0.094299 0.054 Uiso 1 1 calc R U . . .
C8_11 C 0.4640(2) 0.48143(16) 0.13765(17) 0.0351(6) Uani 1 1 d D U . . .
H8A_11 H 0.406283 0.500406 0.111542 0.053 Uiso 1 1 calc R U . . .
H8B_11 H 0.516310 0.532749 0.182421 0.053 Uiso 1 1 calc R U . . .
H8C_11 H 0.439503 0.444696 0.163839 0.053 Uiso 1 1 calc R U . . .
C9_11 C 0.69808(19) 0.46382(16) 0.16806(16) 0.0335(5) Uani 1 1 d D U . . .
H9A_11 H 0.734613 0.420372 0.175810 0.050 Uiso 1 1 calc R U . . .
H9B_11 H 0.668189 0.488102 0.215807 0.050 Uiso 1 1 calc R U . . .
H9C_11 H 0.746304 0.510872 0.167719 0.050 Uiso 1 1 calc R U . . .
C10_11 C 0.7247(2) 0.34770(19) -0.0158(2) 0.0403(6) Uani 1 1 d D U . . .
H10A_11 H 0.711850 0.286535 -0.057708 0.061 Uiso 1 1 calc R U . . .
H10B_11 H 0.774333 0.357560 0.038514 0.061 Uiso 1 1 calc R U . . .
H10C_11 H 0.752338 0.385898 -0.039340 0.061 Uiso 1 1 calc R U . . .
C1_12 C 0.59176(17) 0.18468(14) 0.11718(15) 0.0278(5) Uani 1 1 d D U . . .
H1_12 H 0.618758 0.210301 0.178545 0.033 Uiso 1 1 calc R U . . .
C2_12 C 0.63010(18) 0.21003(16) 0.06078(19) 0.0339(6) Uani 1 1 d D U . . .
H2_12 H 0.693(2) 0.248(2) 0.076(2) 0.051 Uiso 1 1 d . U . . .
C3_12 C 0.5685(2) 0.15432(16) -0.02534(17) 0.0342(6) Uani 1 1 d D U . . .
H3_12 H 0.577587 0.156721 -0.076640 0.041 Uiso 1 1 calc R U . . .
C4_12 C 0.49289(19) 0.09592(15) -0.02118(15) 0.0291(5) Uani 1 1 d D U . . .
H4_12 H 0.440932 0.051009 -0.069162 0.035 Uiso 1 1 calc R U . . .
C5_12 C 0.50665(16) 0.11491(14) 0.06711(14) 0.0227(4) Uani 1 1 d D U . . .
H5_12 H 0.464983 0.085190 0.088683 0.027 Uiso 1 1 calc R U . . .
Al1 Al 0.37973(5) 0.19630(4) 0.05560(4) 0.01777(13) Uani 1 1 d . . . . .
Al2 Al 0.51559(5) 0.29093(4) 0.03298(4) 0.01766(13) Uani 1 1 d . . . . .
Al3 Al 0.69459(4) 0.25625(4) 0.49034(4) 0.01358(12) Uani 1 1 d . . . . .
Al4 Al 0.88726(4) 0.25455(4) 0.66142(4) 0.01268(12) Uani 1 1 d . . . . .
F1 F 0.79091(8) 0.25452(7) 0.57540(7) 0.0157(2) Uani 1 1 d . . . . .


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
O1_1 C1_1 1.349(2) . ?
O1_1 Al3 1.7020(16) . ?
C1_1 C2_1 1.544(3) . ?
C1_1 C4_1 1.549(3) . ?
C1_1 C3_1 1.557(3) . ?
C2_1 F3_1 1.329(3) . ?
C2_1 F1_1 1.336(3) . ?
C2_1 F2_1 1.342(3) . ?
C3_1 F4_1 1.321(3) . ?
C3_1 F6_1 1.334(3) . ?
C3_1 F5_1 1.342(3) . ?
C4_1 F8_1 1.329(3) . ?
C4_1 F9_1 1.330(3) . ?
C4_1 F7_1 1.339(3) . ?
O1_2 C1_2 1.363(2) . ?
O1_2 Al3 1.7109(16) . ?
C1_2 C2_2 1.549(3) . ?
C1_2 C3_2 1.553(3) . ?
C1_2 C4_2 1.566(3) . ?
C2_2 F3_2 1.329(3) . ?
C2_2 F2_2 1.335(3) . ?
C2_2 F1_2 1.343(3) . ?
C3_2 F4_2 1.321(3) . ?
C3_2 F6_2 1.335(3) . ?
C3_2 F5_2 1.342(3) . ?
C4_2 F7_2 1.334(3) . ?
C4_2 F9_2 1.336(3) . ?
C4_2 F8_2 1.337(3) . ?
O1_3 C1_3 1.357(2) . ?
O1_3 Al3 1.6903(16) . ?
C1_3 C3_3 1.546(3) . ?
C1_3 C4_3 1.549(3) . ?
C1_3 C2_3 1.554(3) . ?
C2_3 F2_3 1.332(3) . ?
C2_3 F3_3 1.333(3) . ?
C2_3 F1_3 1.340(3) . ?
C3_3 F6_3 1.329(3) . ?
C3_3 F4_3 1.331(3) . ?
C3_3 F5_3 1.337(3) . ?
C4_3 F9_3 1.321(3) . ?
C4_3 F8_3 1.336(3) . ?
C4_3 F7_3 1.346(3) . ?
O1_4 C1_4 1.363(2) . ?
O1_4 Al4 1.6967(15) . ?
C1_4 C4_4 1.552(3) . ?
C1_4 C2_4 1.554(3) . ?
C1_4 C3_4 1.556(3) . ?
C2_4 F2_4 1.325(3) . ?
C2_4 F1_4 1.332(3) . ?
C2_4 F3_4 1.332(2) . ?
C3_4 F4_4 1.324(3) . ?
C3_4 F6_4 1.330(2) . ?
C3_4 F5_4 1.336(3) . ?
C4_4 F9_4 1.330(2) . ?
C4_4 F7_4 1.334(2) . ?
C4_4 F8_4 1.338(2) . ?
O1_5 C1_5 1.350(4) . ?
O1_5 Al4 1.691(5) . ?
C1_5 C4_5 1.550(4) . ?
C1_5 C2_5 1.553(4) . ?
C1_5 C3_5 1.559(4) . ?
C2_5 F1_5 1.326(5) . ?
C2_5 F2_5 1.331(3) . ?
C2_5 F3_5 1.334(5) . ?
C3_5 F5_5 1.305(5) . ?
C3_5 F4_5 1.329(4) . ?
C3_5 F6_5 1.334(4) . ?
C4_5 F7_5 1.328(6) . ?
C4_5 F9_5 1.330(4) . ?
C4_5 F8_5 1.333(4) . ?
O1_6 C1_6 1.360(13) . ?
O1_6 Al4 1.75(2) . ?
C1_6 C4_6 1.553(12) . ?
C1_6 C3_6 1.558(12) . ?
C1_6 C2_6 1.558(11) . ?
C2_6 F1_6 1.324(12) . ?
C2_6 F2_6 1.327(10) . ?
C2_6 F3_6 1.336(12) . ?
C3_6 F5_6 1.322(12) . ?
C3_6 F6_6 1.325(11) . ?
C3_6 F4_6 1.331(12) . ?
C4_6 F7_6 1.308(11) . ?
C4_6 F8_6 1.326(12) . ?
C4_6 F9_6 1.332(12) . ?
C1_7 F1_7 1.336(11) . ?
C1_7 C2_7 1.367(11) . ?
C1_7 C6_7 1.381(11) . ?
C2_7 F2_7 1.342(12) . ?
C2_7 C3_7 1.360(11) . ?
C3_7 C4_7 1.367(13) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.375(13) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.389(12) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_9 F1_9 1.345(5) . ?
C1_9 C6_9 1.373(6) . ?
C1_9 C2_9 1.380(6) . ?
C2_9 F2_9 1.330(7) . ?
C2_9 C3_9 1.375(7) . ?
C3_9 C4_9 1.397(7) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.383(6) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.386(6) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
O1_8 C1_8 1.357(2) . ?
O1_8 Al4 1.7115(15) . ?
C1_8 C2_8 1.553(3) . ?
C1_8 C3_8 1.555(3) . ?
C1_8 C4_8 1.556(3) . ?
C2_8 F3_8 1.319(3) . ?
C2_8 F1_8 1.328(3) . ?
C2_8 F2_8 1.342(3) . ?
C3_8 F5_8 1.321(3) . ?
C3_8 F4_8 1.328(3) . ?
C3_8 F6_8 1.339(3) . ?
C4_8 F9_8 1.327(3) . ?
C4_8 F7_8 1.334(3) . ?
C4_8 F8_8 1.335(3) . ?
C1_10 C5_10 1.422(3) . ?
C1_10 C2_10 1.422(3) . ?
C1_10 C10_10 1.498(3) . ?
C1_10 Al1 2.252(2) . ?
C2_10 C3_10 1.434(3) . ?
C2_10 C9_10 1.499(3) . ?
C2_10 Al1 2.215(2) . ?
C3_10 C4_10 1.424(3) . ?
C3_10 C8_10 1.502(3) . ?
C3_10 Al1 2.175(2) . ?
C4_10 C5_10 1.430(3) . ?
C4_10 C7_10 1.505(3) . ?
C4_10 Al1 2.179(2) . ?
C5_10 C6_10 1.502(3) . ?
C5_10 Al1 2.207(2) . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C5_11 1.420(3) . ?
C1_11 C2_11 1.426(3) . ?
C1_11 C10_11 1.505(3) . ?
C1_11 Al2 2.183(2) . ?
C2_11 C3_11 1.434(3) . ?
C2_11 C9_11 1.505(3) . ?
C2_11 Al2 2.180(2) . ?
C3_11 C4_11 1.420(3) . ?
C3_11 C8_11 1.496(3) . ?
C3_11 Al2 2.228(2) . ?
C4_11 C5_11 1.421(3) . ?
C4_11 C7_11 1.503(3) . ?
C4_11 Al2 2.244(2) . ?
C5_11 C6_11 1.515(3) . ?
C5_11 Al2 2.197(2) . ?
C6_11 H6A_11 0.9800 . ?
C6_11 H6B_11 0.9800 . ?
C6_11 H6C_11 0.9800 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C1_12 C5_12 1.395(3) . ?
C1_12 C2_12 1.396(4) . ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.420(4) . ?
C2_12 Al2 2.309(2) . ?
C2_12 H2_12 0.93(3) . ?
C3_12 C4_12 1.384(4) . ?
C3_12 Al2 2.427(2) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.414(3) . ?
C4_12 H4_12 0.9500 . ?
C5_12 Al1 2.379(2) . ?
C5_12 H5_12 0.9500 . ?
Al1 Al2 2.5174(12) . ?
Al3 F1 1.7740(13) . ?
Al4 F1 1.7730(13) . ?

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_1 O1_1 Al3 150.92(14) . . ?
O1_1 C1_1 C2_1 108.23(17) . . ?
O1_1 C1_1 C4_1 110.63(17) . . ?
C2_1 C1_1 C4_1 109.74(18) . . ?
O1_1 C1_1 C3_1 109.63(18) . . ?
C2_1 C1_1 C3_1 109.37(17) . . ?
C4_1 C1_1 C3_1 109.22(17) . . ?
F3_1 C2_1 F1_1 107.07(19) . . ?
F3_1 C2_1 F2_1 107.42(19) . . ?
F1_1 C2_1 F2_1 107.11(19) . . ?
F3_1 C2_1 C1_1 111.81(19) . . ?
F1_1 C2_1 C1_1 110.71(19) . . ?
F2_1 C2_1 C1_1 112.45(18) . . ?
F4_1 C3_1 F6_1 107.98(19) . . ?
F4_1 C3_1 F5_1 107.87(19) . . ?
F6_1 C3_1 F5_1 107.69(18) . . ?
F4_1 C3_1 C1_1 110.18(18) . . ?
F6_1 C3_1 C1_1 112.44(19) . . ?
F5_1 C3_1 C1_1 110.52(18) . . ?
F8_1 C4_1 F9_1 107.94(18) . . ?
F8_1 C4_1 F7_1 108.28(17) . . ?
F9_1 C4_1 F7_1 107.80(18) . . ?
F8_1 C4_1 C1_1 112.38(18) . . ?
F9_1 C4_1 C1_1 110.28(17) . . ?
F7_1 C4_1 C1_1 110.02(17) . . ?
C1_2 O1_2 Al3 143.90(14) . . ?
O1_2 C1_2 C2_2 108.04(18) . . ?
O1_2 C1_2 C3_2 109.96(18) . . ?
C2_2 C1_2 C3_2 109.82(19) . . ?
O1_2 C1_2 C4_2 111.47(17) . . ?
C2_2 C1_2 C4_2 109.05(19) . . ?
C3_2 C1_2 C4_2 108.48(19) . . ?
F3_2 C2_2 F2_2 107.70(19) . . ?
F3_2 C2_2 F1_2 107.7(2) . . ?
F2_2 C2_2 F1_2 107.9(2) . . ?
F3_2 C2_2 C1_2 111.08(19) . . ?
F2_2 C2_2 C1_2 112.6(2) . . ?
F1_2 C2_2 C1_2 109.72(19) . . ?
F4_2 C3_2 F6_2 108.4(2) . . ?
F4_2 C3_2 F5_2 107.8(2) . . ?
F6_2 C3_2 F5_2 107.9(2) . . ?
F4_2 C3_2 C1_2 111.0(2) . . ?
F6_2 C3_2 C1_2 111.3(2) . . ?
F5_2 C3_2 C1_2 110.3(2) . . ?
F7_2 C4_2 F9_2 107.59(19) . . ?
F7_2 C4_2 F8_2 108.46(19) . . ?
F9_2 C4_2 F8_2 107.2(2) . . ?
F7_2 C4_2 C1_2 110.7(2) . . ?
F9_2 C4_2 C1_2 109.98(18) . . ?
F8_2 C4_2 C1_2 112.68(19) . . ?
C1_3 O1_3 Al3 154.79(15) . . ?
O1_3 C1_3 C3_3 111.17(17) . . ?
O1_3 C1_3 C4_3 107.15(18) . . ?
C3_3 C1_3 C4_3 109.87(18) . . ?
O1_3 C1_3 C2_3 110.05(17) . . ?
C3_3 C1_3 C2_3 108.93(19) . . ?
C4_3 C1_3 C2_3 109.65(18) . . ?
F2_3 C2_3 F3_3 107.5(2) . . ?
F2_3 C2_3 F1_3 107.6(2) . . ?
F3_3 C2_3 F1_3 108.2(2) . . ?
F2_3 C2_3 C1_3 112.71(19) . . ?
F3_3 C2_3 C1_3 110.10(19) . . ?
F1_3 C2_3 C1_3 110.5(2) . . ?
F6_3 C3_3 F4_3 107.8(2) . . ?
F6_3 C3_3 F5_3 108.6(2) . . ?
F4_3 C3_3 F5_3 107.7(2) . . ?
F6_3 C3_3 C1_3 112.6(2) . . ?
F4_3 C3_3 C1_3 109.4(2) . . ?
F5_3 C3_3 C1_3 110.6(2) . . ?
F9_3 C4_3 F8_3 107.59(19) . . ?
F9_3 C4_3 F7_3 108.1(2) . . ?
F8_3 C4_3 F7_3 107.99(19) . . ?
F9_3 C4_3 C1_3 111.23(19) . . ?
F8_3 C4_3 C1_3 112.1(2) . . ?
F7_3 C4_3 C1_3 109.69(19) . . ?
C1_4 O1_4 Al4 148.32(13) . . ?
O1_4 C1_4 C4_4 109.63(16) . . ?
O1_4 C1_4 C2_4 110.97(16) . . ?
C4_4 C1_4 C2_4 109.42(16) . . ?
O1_4 C1_4 C3_4 107.89(16) . . ?
C4_4 C1_4 C3_4 109.37(16) . . ?
C2_4 C1_4 C3_4 109.53(17) . . ?
F2_4 C2_4 F1_4 107.96(18) . . ?
F2_4 C2_4 F3_4 108.02(19) . . ?
F1_4 C2_4 F3_4 107.25(17) . . ?
F2_4 C2_4 C1_4 112.57(17) . . ?
F1_4 C2_4 C1_4 110.78(18) . . ?
F3_4 C2_4 C1_4 110.06(17) . . ?
F4_4 C3_4 F6_4 108.02(17) . . ?
F4_4 C3_4 F5_4 107.55(17) . . ?
F6_4 C3_4 F5_4 108.15(17) . . ?
F4_4 C3_4 C1_4 110.57(16) . . ?
F6_4 C3_4 C1_4 111.74(17) . . ?
F5_4 C3_4 C1_4 110.66(17) . . ?
F9_4 C4_4 F7_4 106.92(17) . . ?
F9_4 C4_4 F8_4 107.53(17) . . ?
F7_4 C4_4 F8_4 107.41(16) . . ?
F9_4 C4_4 C1_4 110.95(16) . . ?
F7_4 C4_4 C1_4 111.39(17) . . ?
F8_4 C4_4 C1_4 112.38(17) . . ?
C1_5 O1_5 Al4 150.4(6) . . ?
O1_5 C1_5 C4_5 108.8(4) . . ?
O1_5 C1_5 C2_5 111.0(4) . . ?
C4_5 C1_5 C2_5 109.7(3) . . ?
O1_5 C1_5 C3_5 109.2(4) . . ?
C4_5 C1_5 C3_5 109.2(3) . . ?
C2_5 C1_5 C3_5 108.9(3) . . ?
F1_5 C2_5 F2_5 107.2(3) . . ?
F1_5 C2_5 F3_5 107.1(3) . . ?
F2_5 C2_5 F3_5 108.2(3) . . ?
F1_5 C2_5 C1_5 110.5(3) . . ?
F2_5 C2_5 C1_5 113.2(2) . . ?
F3_5 C2_5 C1_5 110.4(3) . . ?
F5_5 C3_5 F4_5 107.2(3) . . ?
F5_5 C3_5 F6_5 108.6(4) . . ?
F4_5 C3_5 F6_5 107.5(3) . . ?
F5_5 C3_5 C1_5 111.0(3) . . ?
F4_5 C3_5 C1_5 110.5(3) . . ?
F6_5 C3_5 C1_5 111.8(3) . . ?
F7_5 C4_5 F9_5 107.2(4) . . ?
F7_5 C4_5 F8_5 108.3(4) . . ?
F9_5 C4_5 F8_5 107.2(3) . . ?
F7_5 C4_5 C1_5 111.0(4) . . ?
F9_5 C4_5 C1_5 110.5(3) . . ?
F8_5 C4_5 C1_5 112.3(3) . . ?
C1_6 O1_6 Al4 150(3) . . ?
O1_6 C1_6 C4_6 108.1(17) . . ?
O1_6 C1_6 C3_6 108.2(17) . . ?
C4_6 C1_6 C3_6 109.8(9) . . ?
O1_6 C1_6 C2_6 109.7(17) . . ?
C4_6 C1_6 C2_6 110.6(9) . . ?
C3_6 C1_6 C2_6 110.3(9) . . ?
F1_6 C2_6 F2_6 112.1(12) . . ?
F1_6 C2_6 F3_6 104.0(12) . . ?
F2_6 C2_6 F3_6 109.6(12) . . ?
F1_6 C2_6 C1_6 110.0(11) . . ?
F2_6 C2_6 C1_6 111.7(9) . . ?
F3_6 C2_6 C1_6 109.1(12) . . ?
F5_6 C3_6 F6_6 106.2(13) . . ?
F5_6 C3_6 F4_6 107.3(14) . . ?
F6_6 C3_6 F4_6 109.0(13) . . ?
F5_6 C3_6 C1_6 112.0(12) . . ?
F6_6 C3_6 C1_6 111.3(10) . . ?
F4_6 C3_6 C1_6 110.9(12) . . ?
F7_6 C4_6 F8_6 108.8(11) . . ?
F7_6 C4_6 F9_6 106.5(15) . . ?
F8_6 C4_6 F9_6 106.7(15) . . ?
F7_6 C4_6 C1_6 113.3(9) . . ?
F8_6 C4_6 C1_6 110.7(11) . . ?
F9_6 C4_6 C1_6 110.5(14) . . ?
F1_7 C1_7 C2_7 121.3(10) . . ?
F1_7 C1_7 C6_7 118.9(10) . . ?
C2_7 C1_7 C6_7 119.8(10) . . ?
F2_7 C2_7 C3_7 124.3(11) . . ?
F2_7 C2_7 C1_7 115.1(10) . . ?
C3_7 C2_7 C1_7 120.6(11) . . ?
C2_7 C3_7 C4_7 120.9(13) . . ?
C2_7 C3_7 H3_7 119.6 . . ?
C4_7 C3_7 H3_7 119.6 . . ?
C3_7 C4_7 C5_7 119.1(15) . . ?
C3_7 C4_7 H4_7 120.4 . . ?
C5_7 C4_7 H4_7 120.4 . . ?
C6_7 C5_7 C4_7 120.5(14) . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C1_7 C6_7 C5_7 118.9(11) . . ?
C1_7 C6_7 H6_7 120.5 . . ?
C5_7 C6_7 H6_7 120.5 . . ?
F1_9 C1_9 C6_9 121.3(4) . . ?
F1_9 C1_9 C2_9 118.3(5) . . ?
C6_9 C1_9 C2_9 120.4(5) . . ?
F2_9 C2_9 C3_9 119.8(5) . . ?
F2_9 C2_9 C1_9 120.1(5) . . ?
C3_9 C2_9 C1_9 120.1(5) . . ?
C2_9 C3_9 C4_9 119.7(6) . . ?
C2_9 C3_9 H3_9 120.2 . . ?
C4_9 C3_9 H3_9 120.2 . . ?
C5_9 C4_9 C3_9 120.0(6) . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C4_9 C5_9 C6_9 119.5(5) . . ?
C4_9 C5_9 H5_9 120.3 . . ?
C6_9 C5_9 H5_9 120.3 . . ?
C1_9 C6_9 C5_9 120.3(4) . . ?
C1_9 C6_9 H6_9 119.9 . . ?
C5_9 C6_9 H6_9 119.9 . . ?
C1_8 O1_8 Al4 144.40(13) . . ?
O1_8 C1_8 C2_8 107.54(16) . . ?
O1_8 C1_8 C3_8 110.59(17) . . ?
C2_8 C1_8 C3_8 109.69(18) . . ?
O1_8 C1_8 C4_8 110.53(17) . . ?
C2_8 C1_8 C4_8 109.40(18) . . ?
C3_8 C1_8 C4_8 109.07(17) . . ?
F3_8 C2_8 F1_8 108.06(19) . . ?
F3_8 C2_8 F2_8 108.5(2) . . ?
F1_8 C2_8 F2_8 106.77(19) . . ?
F3_8 C2_8 C1_8 110.65(19) . . ?
F1_8 C2_8 C1_8 110.88(18) . . ?
F2_8 C2_8 C1_8 111.85(18) . . ?
F5_8 C3_8 F4_8 108.41(19) . . ?
F5_8 C3_8 F6_8 107.4(2) . . ?
F4_8 C3_8 F6_8 107.61(18) . . ?
F5_8 C3_8 C1_8 110.57(18) . . ?
F4_8 C3_8 C1_8 111.02(19) . . ?
F6_8 C3_8 C1_8 111.64(18) . . ?
F9_8 C4_8 F7_8 107.2(2) . . ?
F9_8 C4_8 F8_8 107.74(18) . . ?
F7_8 C4_8 F8_8 107.56(18) . . ?
F9_8 C4_8 C1_8 111.40(18) . . ?
F7_8 C4_8 C1_8 110.17(18) . . ?
F8_8 C4_8 C1_8 112.58(19) . . ?
C5_10 C1_10 C2_10 108.62(18) . . ?
C5_10 C1_10 C10_10 126.1(2) . . ?
C2_10 C1_10 C10_10 125.2(2) . . ?
C5_10 C1_10 Al1 69.67(12) . . ?
C2_10 C1_10 Al1 70.04(12) . . ?
C10_10 C1_10 Al1 128.97(16) . . ?
C1_10 C2_10 C3_10 107.60(19) . . ?
C1_10 C2_10 C9_10 126.6(2) . . ?
C3_10 C2_10 C9_10 125.7(2) . . ?
C1_10 C2_10 Al1 72.86(12) . . ?
C3_10 C2_10 Al1 69.42(12) . . ?
C9_10 C2_10 Al1 126.95(16) . . ?
C4_10 C3_10 C2_10 107.94(19) . . ?
C4_10 C3_10 C8_10 127.1(2) . . ?
C2_10 C3_10 C8_10 124.9(2) . . ?
C4_10 C3_10 Al1 71.06(13) . . ?
C2_10 C3_10 Al1 72.46(12) . . ?
C8_10 C3_10 Al1 124.77(16) . . ?
C3_10 C4_10 C5_10 108.08(19) . . ?
C3_10 C4_10 C7_10 126.2(2) . . ?
C5_10 C4_10 C7_10 125.6(2) . . ?
C3_10 C4_10 Al1 70.77(13) . . ?
C5_10 C4_10 Al1 72.02(13) . . ?
C7_10 C4_10 Al1 126.07(17) . . ?
C1_10 C5_10 C4_10 107.71(19) . . ?
C1_10 C5_10 C6_10 127.0(2) . . ?
C4_10 C5_10 C6_10 125.2(2) . . ?
C1_10 C5_10 Al1 73.16(12) . . ?
C4_10 C5_10 Al1 69.92(12) . . ?
C6_10 C5_10 Al1 125.03(17) . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?
C4_10 C7_10 H7A_10 109.5 . . ?
C4_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C4_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C3_10 C8_10 H8A_10 109.5 . . ?
C3_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C3_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C2_10 C9_10 H9A_10 109.5 . . ?
C2_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C2_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C1_10 C10_10 H10A_10 109.5 . . ?
C1_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C1_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C5_11 C1_11 C2_11 108.26(19) . . ?
C5_11 C1_11 C10_11 125.8(2) . . ?
C2_11 C1_11 C10_11 125.8(2) . . ?
C5_11 C1_11 Al2 71.61(13) . . ?
C2_11 C1_11 Al2 70.78(12) . . ?
C10_11 C1_11 Al2 126.45(16) . . ?
C1_11 C2_11 C3_11 107.59(19) . . ?
C1_11 C2_11 C9_11 125.6(2) . . ?
C3_11 C2_11 C9_11 126.7(2) . . ?
C1_11 C2_11 Al2 71.08(12) . . ?
C3_11 C2_11 Al2 72.86(12) . . ?
C9_11 C2_11 Al2 124.39(15) . . ?
C4_11 C3_11 C2_11 107.76(18) . . ?
C4_11 C3_11 C8_11 126.6(2) . . ?
C2_11 C3_11 C8_11 125.7(2) . . ?
C4_11 C3_11 Al2 72.10(12) . . ?
C2_11 C3_11 Al2 69.19(12) . . ?
C8_11 C3_11 Al2 123.87(15) . . ?
C3_11 C4_11 C5_11 108.38(19) . . ?
C3_11 C4_11 C7_11 127.1(2) . . ?
C5_11 C4_11 C7_11 124.5(2) . . ?
C3_11 C4_11 Al2 70.88(12) . . ?
C5_11 C4_11 Al2 69.55(12) . . ?
C7_11 C4_11 Al2 125.73(15) . . ?
C1_11 C5_11 C4_11 107.97(19) . . ?
C1_11 C5_11 C6_11 126.1(2) . . ?
C4_11 C5_11 C6_11 125.9(2) . . ?
C1_11 C5_11 Al2 70.57(12) . . ?
C4_11 C5_11 Al2 73.14(12) . . ?
C6_11 C5_11 Al2 124.56(16) . . ?
C5_11 C6_11 H6A_11 109.5 . . ?
C5_11 C6_11 H6B_11 109.5 . . ?
H6A_11 C6_11 H6B_11 109.5 . . ?
C5_11 C6_11 H6C_11 109.5 . . ?
H6A_11 C6_11 H6C_11 109.5 . . ?
H6B_11 C6_11 H6C_11 109.5 . . ?
C4_11 C7_11 H7A_11 109.5 . . ?
C4_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C4_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
C3_11 C8_11 H8A_11 109.5 . . ?
C3_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C3_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C2_11 C9_11 H9A_11 109.5 . . ?
C2_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C2_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C1_11 C10_11 H10A_11 109.5 . . ?
C1_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C1_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C5_12 C1_12 C2_12 107.6(2) . . ?
C5_12 C1_12 H1_12 126.2 . . ?
C2_12 C1_12 H1_12 126.2 . . ?
C1_12 C2_12 C3_12 108.2(2) . . ?
C1_12 C2_12 Al2 100.44(15) . . ?
C3_12 C2_12 Al2 77.13(14) . . ?
C1_12 C2_12 H2_12 125.2(19) . . ?
C3_12 C2_12 H2_12 125.4(19) . . ?
Al2 C2_12 H2_12 101.4(19) . . ?
C4_12 C3_12 C2_12 107.8(2) . . ?
C4_12 C3_12 Al2 102.40(15) . . ?
C2_12 C3_12 Al2 68.08(13) . . ?
C4_12 C3_12 H3_12 126.1 . . ?
C2_12 C3_12 H3_12 126.1 . . ?
Al2 C3_12 H3_12 97.7 . . ?
C3_12 C4_12 C5_12 107.9(2) . . ?
C3_12 C4_12 H4_12 126.0 . . ?
C5_12 C4_12 H4_12 126.0 . . ?
C1_12 C5_12 C4_12 108.5(2) . . ?
C1_12 C5_12 Al1 98.50(14) . . ?
C4_12 C5_12 Al1 83.67(12) . . ?
C1_12 C5_12 H5_12 125.8 . . ?
C4_12 C5_12 H5_12 125.8 . . ?
Al1 C5_12 H5_12 88.2 . . ?
C3_10 Al1 C4_10 38.17(9) . . ?
C3_10 Al1 C5_10 63.63(9) . . ?
C4_10 Al1 C5_10 38.06(8) . . ?
C3_10 Al1 C2_10 38.12(8) . . ?
C4_10 Al1 C2_10 63.46(9) . . ?
C5_10 Al1 C2_10 62.97(8) . . ?
C3_10 Al1 C1_10 62.71(8) . . ?
C4_10 Al1 C1_10 62.59(8) . . ?
C5_10 Al1 C1_10 37.16(8) . . ?
C2_10 Al1 C1_10 37.10(8) . . ?
C3_10 Al1 C5_12 94.34(9) . . ?
C4_10 Al1 C5_12 92.29(9) . . ?
C5_10 Al1 C5_12 123.86(8) . . ?
C2_10 Al1 C5_12 128.15(8) . . ?
C1_10 Al1 C5_12 154.23(8) . . ?
C3_10 Al1 Al2 160.18(7) . . ?
C4_10 Al1 Al2 161.37(7) . . ?
C5_10 Al1 Al2 132.77(7) . . ?
C2_10 Al1 Al2 132.01(7) . . ?
C1_10 Al1 Al2 121.44(6) . . ?
C5_12 Al1 Al2 84.18(7) . . ?
C2_11 Al2 C1_11 38.14(8) . . ?
C2_11 Al2 C5_11 63.58(8) . . ?
C1_11 Al2 C5_11 37.82(8) . . ?
C2_11 Al2 C3_11 37.95(8) . . ?
C1_11 Al2 C3_11 63.06(8) . . ?
C5_11 Al2 C3_11 62.75(8) . . ?
C2_11 Al2 C4_11 62.80(8) . . ?
C1_11 Al2 C4_11 62.51(8) . . ?
C5_11 Al2 C4_11 37.31(8) . . ?
C3_11 Al2 C4_11 37.02(8) . . ?
C2_11 Al2 C2_12 102.88(9) . . ?
C1_11 Al2 C2_12 92.75(9) . . ?
C5_11 Al2 C2_12 117.99(9) . . ?
C3_11 Al2 C2_12 139.27(9) . . ?
C4_11 Al2 C2_12 154.22(9) . . ?
C2_11 Al2 C3_12 125.49(9) . . ?
C1_11 Al2 C3_12 97.06(9) . . ?
C5_11 Al2 C3_12 101.78(9) . . ?
C3_11 Al2 C3_12 160.12(9) . . ?
C4_11 Al2 C3_12 135.11(9) . . ?
C2_12 Al2 C3_12 34.79(9) . . ?
C2_11 Al2 Al1 145.67(7) . . ?
C1_11 Al2 Al1 174.93(7) . . ?
C5_11 Al2 Al1 137.48(7) . . ?
C3_11 Al2 Al1 117.94(7) . . ?
C4_11 Al2 Al1 114.93(7) . . ?
C2_12 Al2 Al1 89.13(7) . . ?
C3_12 Al2 Al1 81.82(7) . . ?
O1_3 Al3 O1_1 112.84(9) . . ?
O1_3 Al3 O1_2 109.69(8) . . ?
O1_1 Al3 O1_2 117.10(9) . . ?
O1_3 Al3 F1 107.74(7) . . ?
O1_1 Al3 F1 106.62(7) . . ?
O1_2 Al3 F1 101.81(7) . . ?
O1_5 Al4 O1_4 111.8(3) . . ?
O1_5 Al4 O1_8 116.1(3) . . ?
O1_4 Al4 O1_8 111.86(8) . . ?
O1_5 Al4 F1 106.0(3) . . ?
O1_4 Al4 F1 108.38(7) . . ?
O1_8 Al4 F1 101.63(7) . . ?
O1_6 Al4 F1 105.8(11) . . ?
Al4 F1 Al3 179.10(8) . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_P-1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2214274'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C27.67 H17.33 Al2 F36.67 O4'
_chemical_formula_moiety         '2(C24 Al2 F55 O6), 2(C15 H20 Al), C5 H12'
_chemical_formula_weight         1164.37
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.183(10)
_cell_length_b                   15.753(10)
_cell_length_c                   16.525(8)
_cell_angle_alpha                62.461(15)
_cell_angle_beta                 69.749(7)
_cell_angle_gamma                70.422(11)
_cell_volume                     3002(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.5425
_cell_measurement_theta_max      28.2705
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'layering 1,2-difluorobenzene solution with n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_T_max  0.7461
_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
_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            135405
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_theta_min         1.428
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18396
_reflns_number_gt                13701
_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 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0515P)²+1.6624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18396
_refine_ls_number_parameters     1540
_refine_ls_number_restraints     16881
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.064
_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'
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
Al1 Al 0.65073(4) 0.68886(4) 0.30288(4) 0.02225(11) Uani 1 1 d . . . . .
Al2 Al 0.12884(4) 0.94571(3) 0.46156(3) 0.01580(9) Uani 1 1 d . . . . .
Al3 Al 0.37635(4) 0.54909(4) 1.05398(3) 0.01903(10) Uani 1 1 d . . . . .
F1 F 0.000000 1.000000 0.500000 0.0190(3) Uani 1 2 d S . P C .
F2 F 0.500000 0.500000 1.000000 0.0319(4) Uani 1 2 d S . P A .
O1_1 O 0.3530(4) 0.4607(4) 1.1652(2) 0.0232(6) Uani 0.848(9) 1 d D U P A 1
C1_1 C 0.3584(2) 0.4276(2) 1.2554(2) 0.0224(5) Uani 0.848(9) 1 d D U P A 1
C2_1 C 0.2835(3) 0.4972(2) 1.3025(2) 0.0378(7) Uani 0.848(9) 1 d D U P A 1
F1_1 F 0.3237(3) 0.5752(2) 1.2772(3) 0.0449(8) Uani 0.848(9) 1 d D U P A 1
F2_1 F 0.2633(3) 0.4539(2) 1.39642(17) 0.0552(8) Uani 0.848(9) 1 d D U P A 1
F3_1 F 0.1944(2) 0.5302(2) 1.2775(3) 0.0537(7) Uani 0.848(9) 1 d D U P A 1
C3_1 C 0.3321(2) 0.3244(2) 1.3074(2) 0.0272(5) Uani 0.848(9) 1 d D U P A 1
F4_1 F 0.3777(2) 0.2716(2) 1.2565(3) 0.0344(6) Uani 0.848(9) 1 d D U P A 1
F5_1 F 0.23061(19) 0.3324(2) 1.3252(2) 0.0418(6) Uani 0.848(9) 1 d D U P A 1
F6_1 F 0.3599(3) 0.27497(18) 1.38956(15) 0.0376(5) Uani 0.848(9) 1 d D U P A 1
C4_1 C 0.4704(2) 0.4169(2) 1.2600(2) 0.0278(5) Uani 0.848(9) 1 d D U P A 1
F7_1 F 0.53225(18) 0.33861(16) 1.2455(2) 0.0368(5) Uani 0.848(9) 1 d D U P A 1
F8_1 F 0.4749(3) 0.40848(17) 1.34340(17) 0.0410(6) Uani 0.848(9) 1 d D U P A 1
F9_1 F 0.5072(2) 0.4945(2) 1.1947(2) 0.0340(6) Uani 0.848(9) 1 d D U P A 1
O1_2 O 0.3867(3) 0.65275(19) 1.0542(3) 0.0380(7) Uani 0.870(3) 1 d D U P A 1
C1_2 C 0.3841(2) 0.7500(2) 1.01672(19) 0.0288(4) Uani 0.870(3) 1 d D U P A 1
C2_2 C 0.3136(2) 0.79339(19) 1.09010(18) 0.0387(5) Uani 0.870(3) 1 d D U P A 1
F1_2 F 0.36046(18) 0.7686(2) 1.15780(14) 0.0435(5) Uani 0.870(3) 1 d D U P A 1
F2_2 F 0.28688(17) 0.89067(13) 1.05176(15) 0.0545(5) Uani 0.870(3) 1 d D U P A
1
F3_2 F 0.2283(2) 0.7588(2) 1.13187(17) 0.0620(7) Uani 0.870(3) 1 d D U P A 1
C3_2 C 0.3439(2) 0.80387(18) 0.92513(18) 0.0385(5) Uani 0.870(3) 1 d D U P A 1
F4_2 F 0.3806(2) 0.75257(16) 0.87381(18) 0.0546(7) Uani 0.870(3) 1 d D U P A 1
F5_2 F 0.24398(19) 0.8150(2) 0.94383(17) 0.0607(6) Uani 0.870(3) 1 d D U P A 1
F6_2 F 0.36568(19) 0.89217(12) 0.87456(13) 0.0468(5) Uani 0.870(3) 1 d D U P A
1
C4_2 C 0.4940(2) 0.76456(19) 0.99381(17) 0.0362(5) Uani 0.870(3) 1 d D U P A 1
F7_2 F 0.55003(18) 0.7487(2) 0.91756(16) 0.0605(6) Uani 0.870(3) 1 d D U P A 1
F8_2 F 0.49671(18) 0.85413(15) 0.97947(14) 0.0465(5) Uani 0.870(3) 1 d D U P A
1
F9_2 F 0.5413(2) 0.7005(3) 1.0621(2) 0.0459(6) Uani 0.870(3) 1 d D U P A 1
O1_3 O 0.30039(10) 0.56117(10) 0.98721(9) 0.0260(3) Uani 1 1 d D U . B 1
C1_3 C 0.20978(13) 0.55186(14) 0.98489(13) 0.0251(3) Uani 1 1 d D U . B 1
C2_3 C 0.18494(18) 0.45118(17) 1.05834(16) 0.0380(5) Uani 1 1 d D U . B 1
F1_3 F 0.14741(12) 0.45321(13) 1.14360(9) 0.0530(4) Uani 1 1 d D U . B 1
F2_3 F 0.11575(13) 0.42638(13) 1.03984(11) 0.0548(4) Uani 1 1 d D U . B 1
F3_3 F 0.26874(13) 0.38153(10) 1.06149(11) 0.0539(4) Uani 1 1 d D U . B 1
C3_3 C 0.21978(17) 0.55949(17) 0.88501(15) 0.0348(4) Uani 1 1 d D U . B 1
F4_3 F 0.26327(11) 0.63285(11) 0.81982(9) 0.0447(3) Uani 1 1 d D U . B 1
F5_3 F 0.27979(12) 0.47788(12) 0.87386(10) 0.0474(3) Uani 1 1 d D U . B 1
F6_3 F 0.12913(11) 0.57196(13) 0.86901(11) 0.0530(4) Uani 1 1 d D U . B 1
C4_3 C 0.12127(17) 0.63575(19) 1.00353(19) 0.0426(5) Uani 1 1 d D U . B 1
F7_3 F 0.12420(13) 0.71979(11) 0.92820(13) 0.0587(4) Uani 1 1 d D U . B 1
F8_3 F 0.02946(10) 0.61442(15) 1.02704(15) 0.0673(5) Uani 1 1 d D U . B 1
F9_3 F 0.13070(12) 0.64935(13) 1.07391(12) 0.0543(4) Uani 1 1 d D U . B 1
O1_4 O 0.13222(17) 0.83474(14) 0.46479(19) 0.0221(4) Uani 0.927(2) 1 d D U P C
1
C1_4 C 0.09489(16) 0.75204(15) 0.50657(15) 0.0219(4) Uani 0.927(2) 1 d D U P C
1
C2_4 C 0.15485(17) 0.68712(16) 0.44925(18) 0.0341(5) Uani 0.927(2) 1 d D U P C
1
F1_4 F 0.12338(14) 0.72157(12) 0.37066(11) 0.0424(4) Uani 0.927(2) 1 d D U P C
1
F2_4 F 0.14271(16) 0.59434(12) 0.49789(15) 0.0459(5) Uani 0.927(2) 1 d D U P C
1
F3_4 F 0.25473(16) 0.68427(16) 0.42685(16) 0.0477(6) Uani 0.927(2) 1 d D U P C
1
C3_4 C 0.10856(19) 0.69467(16) 0.60914(17) 0.0350(5) Uani 0.927(2) 1 d D U P C
1
F4_4 F 0.0873(2) 0.75756(17) 0.64921(15) 0.0415(5) Uani 0.927(2) 1 d D U P C 1
F5_4 F 0.20577(14) 0.64586(12) 0.61029(15) 0.0543(5) Uani 0.927(2) 1 d D U P C
1
F6_4 F 0.0486(2) 0.63005(14) 0.66150(16) 0.0509(6) Uani 0.927(2) 1 d D U P C 1
C4_4 C -0.02087(15) 0.77814(15) 0.50740(15) 0.0264(4) Uani 0.927(2) 1 d D U P C
1
F7_4 F -0.07603(11) 0.81218(12) 0.57409(11) 0.0336(3) Uani 0.927(2) 1 d D U P C
1
F8_4 F -0.05508(12) 0.70118(11) 0.52343(12) 0.0370(3) Uani 0.927(2) 1 d D U P C
1
F9_4 F -0.03841(15) 0.84762(15) 0.42571(19) 0.0355(5) Uani 0.927(2) 1 d D U P C
1
O1_5 O 0.18406(9) 0.94310(9) 0.54002(9) 0.0216(2) Uani 1 1 d D U . D 1
C1_5 C 0.27349(13) 0.92945(13) 0.56143(12) 0.0214(3) Uani 1 1 d D U . D 1
C2_5 C 0.24793(15) 0.91804(15) 0.66494(14) 0.0294(4) Uani 1 1 d D U . D 1
F1_5 F 0.20346(10) 1.00422(10) 0.67185(9) 0.0392(3) Uani 1 1 d D U . D 1
F2_5 F 0.33255(10) 0.88264(11) 0.69856(9) 0.0434(3) Uani 1 1 d D U . D 1
F3_5 F 0.18386(10) 0.85815(10) 0.71936(8) 0.0395(3) Uani 1 1 d D U . D 1
C3_5 C 0.34930(14) 0.83533(14) 0.55145(14) 0.0269(4) Uani 1 1 d D U . D 1
F4_5 F 0.34979(9) 0.83126(9) 0.47203(9) 0.0353(3) Uani 1 1 d D U . D 1
F5_5 F 0.32143(10) 0.75502(9) 0.62148(10) 0.0388(3) Uani 1 1 d D U . D 1
F6_5 F 0.44587(9) 0.83130(9) 0.54835(9) 0.0352(3) Uani 1 1 d D U . D 1
C4_5 C 0.32502(13) 1.01906(14) 0.49643(14) 0.0262(4) Uani 1 1 d D U . D 1
F7_5 F 0.37212(9) 1.01550(10) 0.41257(8) 0.0359(3) Uani 1 1 d D U . D 1
F8_5 F 0.39445(9) 1.02280(10) 0.53132(10) 0.0376(3) Uani 1 1 d D U . D 1
F9_5 F 0.25521(9) 1.10199(9) 0.48332(10) 0.0382(3) Uani 1 1 d D U . D 1
O1_6 O 0.1760(9) 1.0231(10) 0.3521(5) 0.0217(11) Uani 0.614(3) 1 d D U P C 1
C1_6 C 0.1950(4) 1.0477(4) 0.2585(5) 0.0206(8) Uani 0.614(3) 1 d D U P C 1
C2_6 C 0.2567(3) 1.1302(3) 0.2105(2) 0.0329(7) Uani 0.614(3) 1 d D U P C 1
F1_6 F 0.3516(2) 1.0937(3) 0.22317(18) 0.0464(7) Uani 0.614(3) 1 d D U P C 1
F2_6 F 0.2634(4) 1.1737(5) 0.1179(3) 0.0365(10) Uani 0.614(3) 1 d D U P C 1
F3_6 F 0.2078(5) 1.1998(6) 0.2461(6) 0.0450(13) Uani 0.614(3) 1 d D U P C 1
C3_6 C 0.0955(3) 1.0845(3) 0.2218(2) 0.0343(7) Uani 0.614(3) 1 d D U P C 1
F4_6 F 0.0306(4) 1.0228(5) 0.2834(5) 0.0426(10) Uani 0.614(3) 1 d D U P C 1
F5_6 F 0.0502(2) 1.1749(2) 0.2169(2) 0.0500(7) Uani 0.614(3) 1 d D U P C 1
F6_6 F 0.1098(6) 1.0855(5) 0.1382(4) 0.0455(12) Uani 0.614(3) 1 d D U P C 1
C4_6 C 0.2621(3) 0.9584(2) 0.2339(2) 0.0303(7) Uani 0.614(3) 1 d D U P C 1
F7_6 F 0.2051(3) 0.89764(18) 0.25021(17) 0.0407(6) Uani 0.614(3) 1 d D U P C 1
F8_6 F 0.3146(6) 0.9837(5) 0.1448(4) 0.0436(13) Uani 0.614(3) 1 d D U P C 1
F9_6 F 0.3320(7) 0.9095(4) 0.2886(6) 0.0416(12) Uani 0.614(3) 1 d D U P C 1
C1_7 C 0.80788(15) 0.70177(15) 0.24958(13) 0.0291(4) Uani 1 1 d D U . E 1
C2_7 C 0.75793(14) 0.74546(13) 0.17310(12) 0.0238(3) Uani 1 1 d D U . E 1
C3_7 C 0.67546(14) 0.82400(13) 0.18698(12) 0.0242(3) Uani 1 1 d D U . E 1
C4_7 C 0.67418(16) 0.82941(15) 0.27143(13) 0.0290(4) Uani 1 1 d D U . E 1
C5_7 C 0.75587(16) 0.75390(16) 0.31000(13) 0.0322(4) Uani 1 1 d D U . E 1
C6_7 C 0.7853(2) 0.7361(2) 0.39663(17) 0.0524(7) Uani 1 1 d D U . E 1
H6A_7 H 0.833607 0.777009 0.379672 0.079 Uiso 1 1 calc R U . E 1
H6B_7 H 0.817788 0.666929 0.425149 0.079 Uiso 1 1 calc R U . E 1
H6C_7 H 0.723566 0.752686 0.441474 0.079 Uiso 1 1 calc R U . E 1
C7_7 C 0.6001(2) 0.90081(18) 0.31247(18) 0.0441(6) Uani 1 1 d D U . E 1
H7A_7 H 0.628566 0.958850 0.288866 0.066 Uiso 1 1 calc R U . E 1
H7B_7 H 0.588529 0.870041 0.380962 0.066 Uiso 1 1 calc R U . E 1
H7C_7 H 0.534664 0.920178 0.294398 0.066 Uiso 1 1 calc R U . E 1
C8_7 C 0.60490(17) 0.89083(15) 0.12183(16) 0.0353(4) Uani 1 1 d D U . E 1
H8A_7 H 0.643359 0.933687 0.063692 0.053 Uiso 1 1 calc R U . E 1
H8B_7 H 0.548390 0.930771 0.151889 0.053 Uiso 1 1 calc R U . E 1
H8C_7 H 0.576975 0.851610 0.107435 0.053 Uiso 1 1 calc R U . E 1
C9_7 C 0.78852(17) 0.71799(17) 0.09082(14) 0.0338(4) Uani 1 1 d D U . E 1
H9A_7 H 0.726934 0.726947 0.071124 0.051 Uiso 1 1 calc R U . E 1
H9B_7 H 0.824836 0.649278 0.108403 0.051 Uiso 1 1 calc R U . E 1
H9C_7 H 0.833837 0.759722 0.038985 0.051 Uiso 1 1 calc R U . E 1
C10_7 C 0.90057(17) 0.61920(19) 0.26199(18) 0.0443(6) Uani 1 1 d D U . E 1
H10A_7 H 0.903387 0.579063 0.229927 0.066 Uiso 1 1 calc R U . E 1
H10B_7 H 0.895929 0.578718 0.328948 0.066 Uiso 1 1 calc R U . E 1
H10C_7 H 0.962869 0.645944 0.235212 0.066 Uiso 1 1 calc R U . E 1
C1_8 C 0.61806(16) 0.55587(15) 0.42384(14) 0.0322(4) Uani 1 1 d D U . F 1
H1_8 H 0.663144 0.510969 0.468761 0.039 Uiso 1 1 calc R U . F 1
C2_8 C 0.53844(16) 0.63617(15) 0.43342(14) 0.0330(4) Uani 1 1 d D U . F 1
H2_8 H 0.517486 0.657982 0.486324 0.040 Uiso 1 1 calc R U . F 1
C3_8 C 0.49131(15) 0.67763(15) 0.35735(16) 0.0336(4) Uani 1 1 d D U . F 1
H3_8 H 0.430704 0.733646 0.347275 0.040 Uiso 1 1 calc R U . F 1
C4_8 C 0.54078(17) 0.62311(15) 0.30035(15) 0.0327(4) Uani 1 1 d D U . F 1
H4_8 H 0.521168 0.633542 0.243326 0.039 Uiso 1 1 calc R U . F 1
C5_8 C 0.61955(16) 0.54786(14) 0.34146(15) 0.0310(4) Uani 1 1 d D U . F 1
H5_8 H 0.665650 0.496016 0.318232 0.037 Uiso 1 1 calc R U . F 1
O1_10 O 0.1641(14) 1.0254(14) 0.3485(8) 0.024(2) Uani 0.386(3) 1 d D U P C 2
C1_10 C 0.1957(7) 1.0482(7) 0.2550(8) 0.0231(13) Uani 0.386(3) 1 d D U P C 2
C2_10 C 0.1862(5) 1.1609(4) 0.2055(3) 0.0330(10) Uani 0.386(3) 1 d D U P C 2
F1_10 F 0.0900(4) 1.2071(3) 0.2097(3) 0.0511(11) Uani 0.386(3) 1 d D U P C 2
F2_10 F 0.2333(6) 1.1893(8) 0.1152(5) 0.0430(18) Uani 0.386(3) 1 d D U P C 2
F3_10 F 0.2341(8) 1.1883(10) 0.2454(10) 0.0400(17) Uani 0.386(3) 1 d D U P C 2
C3_10 C 0.3076(4) 0.9963(4) 0.2256(3) 0.0323(10) Uani 0.386(3) 1 d D U P C 2
F4_10 F 0.3228(12) 0.8995(7) 0.2801(9) 0.0416(18) Uani 0.386(3) 1 d D U P C 2
F5_10 F 0.3747(3) 1.0376(4) 0.2272(3) 0.0442(10) Uani 0.386(3) 1 d D U P C 2
F6_10 F 0.3286(8) 1.0021(8) 0.1383(5) 0.0351(15) Uani 0.386(3) 1 d D U P C 2
C4_10 C 0.1230(4) 1.0184(4) 0.2255(4) 0.0334(10) Uani 0.386(3) 1 d D U P C 2
F7_10 F 0.1481(4) 0.9240(3) 0.2437(3) 0.0425(10) Uani 0.386(3) 1 d D U P C 2
F8_10 F 0.1311(9) 1.0661(8) 0.1329(6) 0.0416(17) Uani 0.386(3) 1 d D U P C 2
F9_10 F 0.0256(8) 1.0435(9) 0.2690(9) 0.053(2) Uani 0.386(3) 1 d D U P C 2
O1_13 O 0.3654(18) 0.6607(12) 1.0568(18) 0.0273(18) Uani 0.130(3) 1 d D U P A 2
C1_13 C 0.3801(10) 0.7539(11) 1.0135(9) 0.0335(11) Uani 0.130(3) 1 d D U P A 2
C2_13 C 0.2713(10) 0.8200(9) 1.0247(9) 0.0411(13) Uani 0.130(3) 1 d D U P A 2
F1_13 F 0.2183(10) 0.8316(10) 0.9682(10) 0.0397(19) Uani 0.130(3) 1 d D U P A 2
F2_13 F 0.2751(11) 0.9094(8) 1.0093(10) 0.0479(19) Uani 0.130(3) 1 d D U P A 2
F3_13 F 0.2157(12) 0.7838(10) 1.1102(9) 0.0404(19) Uani 0.130(3) 1 d D U P A 2
C3_13 C 0.4444(10) 0.7743(9) 1.0591(8) 0.0344(13) Uani 0.130(3) 1 d D U P A 2
F4_13 F 0.5293(13) 0.7078(14) 1.0777(14) 0.0346(19) Uani 0.130(3) 1 d D U P A 2
F5_13 F 0.3921(10) 0.7733(13) 1.1436(9) 0.0343(18) Uani 0.130(3) 1 d D U P A 2
F6_13 F 0.4683(10) 0.8623(8) 1.0089(8) 0.0330(18) Uani 0.130(3) 1 d D U P A 2
C4_13 C 0.4323(10) 0.7799(9) 0.9075(8) 0.0371(13) Uani 0.130(3) 1 d D U P A 2
F7_13 F 0.5306(9) 0.7435(10) 0.8995(9) 0.0365(17) Uani 0.130(3) 1 d D U P A 2
F8_13 F 0.4150(10) 0.8740(8) 0.8565(8) 0.0396(19) Uani 0.130(3) 1 d D U P A 2
F9_13 F 0.4085(12) 0.7295(11) 0.8744(12) 0.0356(19) Uani 0.130(3) 1 d D U P A 2
O1_14 O 0.350(3) 0.471(2) 1.1605(13) 0.030(4) Uani 0.152(9) 1 d D U P A 2
C1_14 C 0.3408(13) 0.4354(12) 1.2542(12) 0.034(2) Uani 0.152(9) 1 d D U P A 2
C2_14 C 0.2571(15) 0.5098(13) 1.2929(11) 0.044(2) Uani 0.152(9) 1 d D U P A 2
F1_14 F 0.2978(18) 0.5838(15) 1.2746(18) 0.043(3) Uani 0.152(9) 1 d D U P A 2
F2_14 F 0.2197(15) 0.4678(13) 1.3842(9) 0.052(3) Uani 0.152(9) 1 d D U P A 2
F3_14 F 0.1823(15) 0.5474(15) 1.2485(10) 0.052(3) Uani 0.152(9) 1 d D U P A 2
C3_14 C 0.3046(16) 0.3372(12) 1.3052(11) 0.040(2) Uani 0.152(9) 1 d D U P A 2
F4_14 F 0.3489(16) 0.2763(15) 1.2628(14) 0.040(3) Uani 0.152(9) 1 d D U P A 2
F5_14 F 0.2030(14) 0.3608(14) 1.3073(11) 0.052(3) Uani 0.152(9) 1 d D U P A 2
F6_14 F 0.3179(15) 0.2908(12) 1.3926(9) 0.042(3) Uani 0.152(9) 1 d D U P A 2
C4_14 C 0.4441(14) 0.4206(13) 1.2746(11) 0.042(2) Uani 0.152(9) 1 d D U P A 2
F7_14 F 0.5036(17) 0.3342(12) 1.2718(13) 0.060(3) Uani 0.152(9) 1 d D U P A 2
F8_14 F 0.4286(15) 0.4227(13) 1.3590(9) 0.048(3) Uani 0.152(9) 1 d D U P A 2
F9_14 F 0.4890(17) 0.4959(15) 1.2157(13) 0.048(3) Uani 0.152(9) 1 d D U P A 2
O1_15 O 0.115(3) 0.8432(17) 0.463(3) 0.026(4) Uani 0.073(2) 1 d D U P C 2
C1_15 C 0.0905(12) 0.7541(14) 0.5005(12) 0.030(2) Uani 0.073(2) 1 d D U P C 2
C2_15 C 0.0183(13) 0.7566(13) 0.4463(12) 0.035(2) Uani 0.073(2) 1 d D U P C 2
F1_15 F 0.0702(16) 0.7507(16) 0.3650(12) 0.042(3) Uani 0.073(2) 1 d D U P C 2
F2_15 F -0.0285(15) 0.6813(14) 0.4931(14) 0.040(3) Uani 0.073(2) 1 d D U P C 2
F3_15 F -0.054(2) 0.8377(18) 0.435(3) 0.037(4) Uani 0.073(2) 1 d D U P C 2
C3_15 C 0.0357(13) 0.7281(13) 0.6047(12) 0.034(2) Uani 0.073(2) 1 d D U P C 2
F4_15 F 0.085(2) 0.7368(19) 0.655(2) 0.032(4) Uani 0.073(2) 1 d D U P C 2
F5_15 F -0.0577(12) 0.7851(13) 0.6101(15) 0.038(3) Uani 0.073(2) 1 d D U P C 2
F6_15 F 0.0232(19) 0.6351(13) 0.6491(17) 0.032(4) Uani 0.073(2) 1 d D U P C 2
C4_15 C 0.1909(12) 0.6759(12) 0.4906(13) 0.034(3) Uani 0.073(2) 1 d D U P C 2
F7_15 F 0.2445(14) 0.6604(13) 0.5506(15) 0.040(3) Uani 0.073(2) 1 d D U P C 2
F8_15 F 0.1660(19) 0.5904(14) 0.518(2) 0.039(4) Uani 0.073(2) 1 d D U P C 2
F9_15 F 0.2475(19) 0.7093(18) 0.4027(14) 0.033(4) Uani 0.073(2) 1 d D U P C 2
C1_16 C -0.0852(9) 0.9159(11) 1.1496(8) 0.078(3) Uani 0.375(4) 1 d D U P G -1
H1A_16 H -0.150610 0.956814 1.168653 0.116 Uiso 0.375(4) 1 calc R U P G -1
H1B_16 H -0.057576 0.869437 1.204837 0.116 Uiso 0.375(4) 1 calc R U P G -1
H1C_16 H -0.096402 0.879782 1.119943 0.116 Uiso 0.375(4) 1 calc R U P G -1
C2_16 C -0.0165(7) 0.9742(6) 1.0869(6) 0.0644(19) Uani 0.375(4) 1 d D U P G -1
H2A_16 H 0.053341 0.938088 1.096726 0.077 Uiso 0.375(4) 1 calc R U P G -1
H2B_16 H -0.033019 1.033194 1.100539 0.077 Uiso 0.375(4) 1 calc R U P G -1
C3_16 C -0.0158(8) 1.0047(9) 0.9905(7) 0.061(2) Uani 0.375(4) 1 d D U P G -1
H3A_16 H -0.087781 1.021205 0.985316 0.073 Uiso 0.375(4) 1 calc R U P G -1
H3B_16 H 0.020434 0.948137 0.972408 0.073 Uiso 0.375(4) 1 calc R U P G -1
C4_16 C 0.0321(8) 1.0886(8) 0.9219(6) 0.075(2) Uani 0.375(4) 1 d D U P G -1
H4A_16 H -0.004247 1.145521 0.939494 0.091 Uiso 0.375(4) 1 calc R U P G -1
H4B_16 H 0.104159 1.072410 0.926855 0.091 Uiso 0.375(4) 1 calc R U P G -1
C5_16 C 0.0321(10) 1.1177(8) 0.8247(6) 0.068(3) Uani 0.375(4) 1 d D U P G -1
H5A_16 H 0.101543 1.123485 0.785715 0.102 Uiso 0.375(4) 1 calc R U P G -1
H5B_16 H -0.015429 1.181011 0.803514 0.102 Uiso 0.375(4) 1 calc R U P G -1
H5C_16 H 0.010045 1.068280 0.819159 0.102 Uiso 0.375(4) 1 calc R U P G -1
C1_11 C -0.051(2) 0.8694(15) 1.158(2) 0.048(5) Uani 0.125(4) 1 d D U P G -2
H1A_11 H -0.115855 0.848022 1.197031 0.072 Uiso 0.125(4) 1 calc R U P G -2
H1B_11 H -0.017266 0.876690 1.196094 0.072 Uiso 0.125(4) 1 calc R U P G -2
H1C_11 H -0.006417 0.820496 1.132663 0.072 Uiso 0.125(4) 1 calc R U P G -2
C2_11 C -0.072(2) 0.9567(14) 1.0863(18) 0.059(4) Uani 0.125(4) 1 d D U P G -2
H2A_11 H -0.147285 0.972981 1.091931 0.071 Uiso 0.125(4) 1 calc R U P G -2
H2B_11 H -0.039300 0.945160 1.027712 0.071 Uiso 0.125(4) 1 calc R U P G -2
C3_11 C -0.0458(17) 1.0406(14) 1.0722(14) 0.054(3) Uani 0.125(4) 1 d D U P G -2
H3A_11 H -0.011582 1.025904 1.121641 0.065 Uiso 0.125(4) 1 calc R U P G -2
H3B_11 H -0.108764 1.091922 1.076532 0.065 Uiso 0.125(4) 1 calc R U P G -2
C4_11 C 0.0200(16) 1.0747(14) 0.9843(14) 0.053(3) Uani 0.125(4) 1 d D U P G -2
H4A_11 H 0.086630 1.027153 0.983701 0.063 Uiso 0.125(4) 1 calc R U P G -2
H4B_11 H -0.009985 1.079170 0.936232 0.063 Uiso 0.125(4) 1 calc R U P G -2
C5_11 C 0.0367(18) 1.1647(15) 0.9618(17) 0.057(5) Uani 0.125(4) 1 d D U P G -2
H5A_11 H 0.029121 1.207733 0.897631 0.085 Uiso 0.125(4) 1 calc R U P G -2
H5B_11 H 0.106435 1.157274 0.966197 0.085 Uiso 0.125(4) 1 calc R U P G -2
H5C_11 H -0.013355 1.193445 1.005369 0.085 Uiso 0.125(4) 1 calc R U P G -2


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 C5_7 2.132(2) . ?
Al1 C1_7 2.136(2) . ?
Al1 C3_7 2.142(2) . ?
Al1 C2_7 2.142(2) . ?
Al1 C4_7 2.143(2) . ?
Al1 C3_8 2.160(2) . ?
Al1 C4_8 2.162(2) . ?
Al1 C5_8 2.166(2) . ?
Al1 C2_8 2.175(2) . ?
Al1 C1_8 2.176(2) . ?
Al2 O1_15 1.68(2) . ?
Al2 O1_6 1.696(9) . ?
Al2 O1_10 1.709(14) . ?
Al2 O1_4 1.709(2) . ?
Al2 O1_5 1.7111(15) . ?
Al2 F1 1.7678(11) . ?
Al3 O1_14 1.62(2) . ?
Al3 O1_2 1.689(3) . ?
Al3 O1_3 1.7045(16) . ?
Al3 O1_1 1.717(4) . ?
Al3 O1_13 1.734(19) . ?
Al3 F2 1.7650(10) . ?
O1_1 C1_1 1.354(3) . ?
C1_1 C2_1 1.541(3) . ?
C1_1 C3_1 1.554(3) . ?
C1_1 C4_1 1.564(4) . ?
C2_1 F3_1 1.327(4) . ?
C2_1 F2_1 1.341(3) . ?
C2_1 F1_1 1.355(4) . ?
C3_1 F4_1 1.314(3) . ?
C3_1 F5_1 1.339(3) . ?
C3_1 F6_1 1.339(3) . ?
C4_1 F7_1 1.323(3) . ?
C4_1 F9_1 1.324(3) . ?
C4_1 F8_1 1.344(3) . ?
O1_2 C1_2 1.353(3) . ?
C1_2 C4_2 1.542(4) . ?
C1_2 C2_2 1.551(4) . ?
C1_2 C3_2 1.556(3) . ?
C2_2 F3_2 1.324(4) . ?
C2_2 F2_2 1.331(3) . ?
C2_2 F1_2 1.335(3) . ?
C3_2 F4_2 1.300(3) . ?
C3_2 F5_2 1.310(4) . ?
C3_2 F6_2 1.328(3) . ?
C4_2 F7_2 1.322(3) . ?
C4_2 F9_2 1.326(4) . ?
C4_2 F8_2 1.330(3) . ?
O1_3 C1_3 1.357(2) . ?
C1_3 C2_3 1.553(3) . ?
C1_3 C4_3 1.554(3) . ?
C1_3 C3_3 1.557(3) . ?
C2_3 F3_3 1.317(3) . ?
C2_3 F1_3 1.334(3) . ?
C2_3 F2_3 1.336(3) . ?
C3_3 F4_3 1.320(3) . ?
C3_3 F6_3 1.334(3) . ?
C3_3 F5_3 1.337(3) . ?
C4_3 F9_3 1.332(3) . ?
C4_3 F7_3 1.335(3) . ?
C4_3 F8_3 1.335(3) . ?
O1_4 C1_4 1.353(2) . ?
C1_4 C4_4 1.550(3) . ?
C1_4 C3_4 1.556(3) . ?
C1_4 C2_4 1.556(3) . ?
C2_4 F3_4 1.325(3) . ?
C2_4 F1_4 1.329(3) . ?
C2_4 F2_4 1.341(3) . ?
C3_4 F6_4 1.328(3) . ?
C3_4 F4_4 1.334(3) . ?
C3_4 F5_4 1.337(3) . ?
C4_4 F9_4 1.329(3) . ?
C4_4 F7_4 1.335(2) . ?
C4_4 F8_4 1.336(2) . ?
O1_5 C1_5 1.356(2) . ?
C1_5 C3_5 1.555(3) . ?
C1_5 C2_5 1.555(3) . ?
C1_5 C4_5 1.558(3) . ?
C2_5 F3_5 1.322(3) . ?
C2_5 F1_5 1.332(2) . ?
C2_5 F2_5 1.337(2) . ?
C3_5 F5_5 1.327(2) . ?
C3_5 F6_5 1.334(2) . ?
C3_5 F4_5 1.341(2) . ?
C4_5 F9_5 1.324(2) . ?
C4_5 F8_5 1.330(2) . ?
C4_5 F7_5 1.332(2) . ?
O1_6 C1_6 1.358(7) . ?
C1_6 C4_6 1.553(6) . ?
C1_6 C3_6 1.553(6) . ?
C1_6 C2_6 1.554(6) . ?
C2_6 F1_6 1.324(5) . ?
C2_6 F2_6 1.338(5) . ?
C2_6 F3_6 1.354(7) . ?
C3_6 F6_6 1.319(6) . ?
C3_6 F5_6 1.328(5) . ?
C3_6 F4_6 1.365(7) . ?
C4_6 F7_6 1.332(4) . ?
C4_6 F8_6 1.333(6) . ?
C4_6 F9_6 1.363(7) . ?
C1_7 C5_7 1.435(3) . ?
C1_7 C2_7 1.436(3) . ?
C1_7 C10_7 1.502(3) . ?
C2_7 C3_7 1.435(3) . ?
C2_7 C9_7 1.495(3) . ?
C3_7 C4_7 1.430(3) . ?
C3_7 C8_7 1.504(3) . ?
C4_7 C5_7 1.432(3) . ?
C4_7 C7_7 1.500(3) . ?
C5_7 C6_7 1.505(3) . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C1_8 C2_8 1.416(3) . ?
C1_8 C5_8 1.417(3) . ?
C1_8 H1_8 1.0000 . ?
C2_8 C3_8 1.408(3) . ?
C2_8 H2_8 1.0000 . ?
C3_8 C4_8 1.415(3) . ?
C3_8 H3_8 1.0000 . ?
C4_8 C5_8 1.417(3) . ?
C4_8 H4_8 1.0000 . ?
C5_8 H5_8 1.0000 . ?
O1_10 C1_10 1.354(11) . ?
C1_10 C3_10 1.545(10) . ?
C1_10 C4_10 1.552(10) . ?
C1_10 C2_10 1.553(10) . ?
C2_10 F1_10 1.309(7) . ?
C2_10 F2_10 1.328(8) . ?
C2_10 F3_10 1.361(10) . ?
C3_10 F6_10 1.333(8) . ?
C3_10 F5_10 1.334(6) . ?
C3_10 F4_10 1.352(10) . ?
C4_10 F7_10 1.316(7) . ?
C4_10 F9_10 1.337(10) . ?
C4_10 F8_10 1.338(9) . ?
O1_13 C1_13 1.357(13) . ?
C1_13 C3_13 1.547(12) . ?
C1_13 C2_13 1.550(12) . ?
C1_13 C4_13 1.559(12) . ?
C2_13 F1_13 1.306(12) . ?
C2_13 F3_13 1.315(12) . ?
C2_13 F2_13 1.328(11) . ?
C3_13 F4_13 1.324(12) . ?
C3_13 F5_13 1.331(12) . ?
C3_13 F6_13 1.336(11) . ?
C4_13 F7_13 1.303(12) . ?
C4_13 F8_13 1.308(11) . ?
C4_13 F9_13 1.325(12) . ?
O1_14 C1_14 1.356(13) . ?
C1_14 C4_14 1.534(12) . ?
C1_14 C3_14 1.548(12) . ?
C1_14 C2_14 1.557(12) . ?
C2_14 F3_14 1.315(12) . ?
C2_14 F2_14 1.324(12) . ?
C2_14 F1_14 1.337(13) . ?
C3_14 F4_14 1.312(12) . ?
C3_14 F6_14 1.332(12) . ?
C3_14 F5_14 1.355(12) . ?
C4_14 F9_14 1.330(12) . ?
C4_14 F8_14 1.350(12) . ?
C4_14 F7_14 1.351(12) . ?
O1_15 C1_15 1.359(14) . ?
C1_15 C3_15 1.540(12) . ?
C1_15 C4_15 1.555(12) . ?
C1_15 C2_15 1.558(12) . ?
C2_15 F1_15 1.319(13) . ?
C2_15 F3_15 1.326(13) . ?
C2_15 F2_15 1.329(13) . ?
C3_15 F5_15 1.328(13) . ?
C3_15 F4_15 1.334(13) . ?
C3_15 F6_15 1.344(13) . ?
C4_15 F8_15 1.337(13) . ?
C4_15 F7_15 1.339(13) . ?
C4_15 F9_15 1.341(13) . ?
C1_16 C2_16 1.373(11) . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
C2_16 C3_16 1.433(11) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.476(11) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 C5_16 1.454(11) . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 0.9900 . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
C1_11 C2_11 1.359(15) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 C3_11 1.389(14) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.395(15) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 C5_11 1.371(14) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?

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
C5_7 Al1 C1_7 39.28(8) . . ?
C5_7 Al1 C3_7 65.45(8) . . ?
C1_7 Al1 C3_7 65.69(8) . . ?
C5_7 Al1 C2_7 65.64(8) . . ?
C1_7 Al1 C2_7 39.22(7) . . ?
C3_7 Al1 C2_7 39.13(7) . . ?
C5_7 Al1 C4_7 39.14(8) . . ?
C1_7 Al1 C4_7 65.86(8) . . ?
C3_7 Al1 C4_7 39.01(7) . . ?
C2_7 Al1 C4_7 65.67(7) . . ?
C5_7 Al1 C3_8 139.91(9) . . ?
C1_7 Al1 C3_8 179.15(9) . . ?
C3_7 Al1 C3_8 113.93(8) . . ?
C2_7 Al1 C3_8 140.94(8) . . ?
C4_7 Al1 C3_8 113.35(8) . . ?
C5_7 Al1 C4_8 177.97(8) . . ?
C1_7 Al1 C4_8 142.58(9) . . ?
C3_7 Al1 C4_8 115.61(8) . . ?
C2_7 Al1 C4_8 116.32(9) . . ?
C4_7 Al1 C4_8 140.61(9) . . ?
C3_8 Al1 C4_8 38.23(9) . . ?
C5_7 Al1 C5_8 141.84(9) . . ?
C1_7 Al1 C5_8 116.95(8) . . ?
C3_7 Al1 C5_8 143.24(8) . . ?
C2_7 Al1 C5_8 117.68(8) . . ?
C4_7 Al1 C5_8 176.61(8) . . ?
C3_8 Al1 C5_8 63.83(8) . . ?
C4_8 Al1 C5_8 38.23(8) . . ?
C5_7 Al1 C2_8 114.30(9) . . ?
C1_7 Al1 C2_8 141.90(9) . . ?
C3_7 Al1 C2_8 138.98(8) . . ?
C2_7 Al1 C2_8 178.09(8) . . ?
C4_7 Al1 C2_8 112.98(8) . . ?
C3_8 Al1 C2_8 37.92(8) . . ?
C4_8 Al1 C2_8 63.73(9) . . ?
C5_8 Al1 C2_8 63.66(8) . . ?
C5_7 Al1 C1_8 115.02(9) . . ?
C1_7 Al1 C1_8 116.73(8) . . ?
C3_7 Al1 C1_8 176.95(8) . . ?
C2_7 Al1 C1_8 143.92(8) . . ?
C4_7 Al1 C1_8 139.48(9) . . ?
C3_8 Al1 C1_8 63.63(8) . . ?
C4_8 Al1 C1_8 63.82(9) . . ?
C5_8 Al1 C1_8 38.09(8) . . ?
C2_8 Al1 C1_8 37.98(8) . . ?
O1_15 Al2 O1_10 109.9(14) . . ?
O1_6 Al2 O1_4 112.2(4) . . ?
O1_6 Al2 O1_5 109.9(4) . . ?
O1_4 Al2 O1_5 116.26(10) . . ?
O1_15 Al2 F1 101.6(12) . . ?
O1_6 Al2 F1 108.5(4) . . ?
O1_10 Al2 F1 104.0(6) . . ?
O1_4 Al2 F1 108.93(8) . . ?
O1_5 Al2 F1 100.29(6) . . ?
O1_2 Al3 O1_3 117.31(13) . . ?
O1_2 Al3 O1_1 112.0(2) . . ?
O1_3 Al3 O1_1 112.9(2) . . ?
O1_14 Al3 O1_13 108.5(15) . . ?
O1_14 Al3 F2 107.0(13) . . ?
O1_2 Al3 F2 105.66(13) . . ?
O1_3 Al3 F2 103.11(7) . . ?
O1_1 Al3 F2 104.15(19) . . ?
O1_13 Al3 F2 114.4(8) . . ?
Al2 F1 Al2 180.0 . 2_576 ?
Al3 F2 Al3 180.0 . 2_667 ?
C1_1 O1_1 Al3 146.4(4) . . ?
O1_1 C1_1 C2_1 111.4(3) . . ?
O1_1 C1_1 C3_1 107.3(3) . . ?
C2_1 C1_1 C3_1 110.6(2) . . ?
O1_1 C1_1 C4_1 110.1(3) . . ?
C2_1 C1_1 C4_1 109.2(2) . . ?
C3_1 C1_1 C4_1 108.2(2) . . ?
F3_1 C2_1 F2_1 107.3(3) . . ?
F3_1 C2_1 F1_1 108.3(3) . . ?
F2_1 C2_1 F1_1 107.2(3) . . ?
F3_1 C2_1 C1_1 110.9(3) . . ?
F2_1 C2_1 C1_1 112.6(2) . . ?
F1_1 C2_1 C1_1 110.3(3) . . ?
F4_1 C3_1 F5_1 107.6(2) . . ?
F4_1 C3_1 F6_1 108.2(2) . . ?
F5_1 C3_1 F6_1 107.5(2) . . ?
F4_1 C3_1 C1_1 111.3(2) . . ?
F5_1 C3_1 C1_1 110.1(2) . . ?
F6_1 C3_1 C1_1 112.0(2) . . ?
F7_1 C4_1 F9_1 107.9(2) . . ?
F7_1 C4_1 F8_1 107.5(2) . . ?
F9_1 C4_1 F8_1 107.7(2) . . ?
F7_1 C4_1 C1_1 111.1(2) . . ?
F9_1 C4_1 C1_1 110.0(2) . . ?
F8_1 C4_1 C1_1 112.4(2) . . ?
C1_2 O1_2 Al3 153.8(3) . . ?
O1_2 C1_2 C4_2 108.5(3) . . ?
O1_2 C1_2 C2_2 108.7(3) . . ?
C4_2 C1_2 C2_2 109.1(2) . . ?
O1_2 C1_2 C3_2 111.8(3) . . ?
C4_2 C1_2 C3_2 108.7(2) . . ?
C2_2 C1_2 C3_2 109.8(2) . . ?
F3_2 C2_2 F2_2 107.9(3) . . ?
F3_2 C2_2 F1_2 106.4(2) . . ?
F2_2 C2_2 F1_2 108.2(2) . . ?
F3_2 C2_2 C1_2 111.2(2) . . ?
F2_2 C2_2 C1_2 112.1(2) . . ?
F1_2 C2_2 C1_2 110.8(2) . . ?
F4_2 C3_2 F5_2 104.9(2) . . ?
F4_2 C3_2 F6_2 109.3(3) . . ?
F5_2 C3_2 F6_2 107.4(2) . . ?
F4_2 C3_2 C1_2 111.2(2) . . ?
F5_2 C3_2 C1_2 111.0(2) . . ?
F6_2 C3_2 C1_2 112.6(2) . . ?
F7_2 C4_2 F9_2 106.1(3) . . ?
F7_2 C4_2 F8_2 107.5(2) . . ?
F9_2 C4_2 F8_2 108.3(3) . . ?
F7_2 C4_2 C1_2 110.5(2) . . ?
F9_2 C4_2 C1_2 110.9(2) . . ?
F8_2 C4_2 C1_2 113.2(2) . . ?
C1_3 O1_3 Al3 147.33(12) . . ?
O1_3 C1_3 C2_3 110.85(16) . . ?
O1_3 C1_3 C4_3 110.43(16) . . ?
C2_3 C1_3 C4_3 109.82(18) . . ?
O1_3 C1_3 C3_3 107.83(15) . . ?
C2_3 C1_3 C3_3 109.19(16) . . ?
C4_3 C1_3 C3_3 108.67(17) . . ?
F3_3 C2_3 F1_3 107.5(2) . . ?
F3_3 C2_3 F2_3 108.1(2) . . ?
F1_3 C2_3 F2_3 107.74(18) . . ?
F3_3 C2_3 C1_3 110.66(18) . . ?
F1_3 C2_3 C1_3 110.19(18) . . ?
F2_3 C2_3 C1_3 112.44(19) . . ?
F4_3 C3_3 F6_3 108.35(19) . . ?
F4_3 C3_3 F5_3 106.90(18) . . ?
F6_3 C3_3 F5_3 107.74(18) . . ?
F4_3 C3_3 C1_3 111.02(17) . . ?
F6_3 C3_3 C1_3 112.42(17) . . ?
F5_3 C3_3 C1_3 110.20(18) . . ?
F9_3 C4_3 F7_3 108.0(2) . . ?
F9_3 C4_3 F8_3 108.1(2) . . ?
F7_3 C4_3 F8_3 108.6(2) . . ?
F9_3 C4_3 C1_3 109.55(19) . . ?
F7_3 C4_3 C1_3 111.2(2) . . ?
F8_3 C4_3 C1_3 111.4(2) . . ?
C1_4 O1_4 Al2 149.3(2) . . ?
O1_4 C1_4 C4_4 109.93(18) . . ?
O1_4 C1_4 C3_4 110.77(19) . . ?
C4_4 C1_4 C3_4 109.09(18) . . ?
O1_4 C1_4 C2_4 108.24(19) . . ?
C4_4 C1_4 C2_4 109.22(17) . . ?
C3_4 C1_4 C2_4 109.57(18) . . ?
F3_4 C2_4 F1_4 108.4(2) . . ?
F3_4 C2_4 F2_4 106.9(2) . . ?
F1_4 C2_4 F2_4 107.65(19) . . ?
F3_4 C2_4 C1_4 110.6(2) . . ?
F1_4 C2_4 C1_4 111.07(19) . . ?
F2_4 C2_4 C1_4 112.0(2) . . ?
F6_4 C3_4 F4_4 108.4(2) . . ?
F6_4 C3_4 F5_4 107.5(2) . . ?
F4_4 C3_4 F5_4 107.7(2) . . ?
F6_4 C3_4 C1_4 113.2(2) . . ?
F4_4 C3_4 C1_4 109.46(19) . . ?
F5_4 C3_4 C1_4 110.5(2) . . ?
F9_4 C4_4 F7_4 107.9(2) . . ?
F9_4 C4_4 F8_4 107.9(2) . . ?
F7_4 C4_4 F8_4 108.19(17) . . ?
F9_4 C4_4 C1_4 110.46(18) . . ?
F7_4 C4_4 C1_4 109.78(17) . . ?
F8_4 C4_4 C1_4 112.49(17) . . ?
C1_5 O1_5 Al2 145.71(12) . . ?
O1_5 C1_5 C3_5 110.83(14) . . ?
O1_5 C1_5 C2_5 107.69(14) . . ?
C3_5 C1_5 C2_5 109.11(14) . . ?
O1_5 C1_5 C4_5 110.70(14) . . ?
C3_5 C1_5 C4_5 109.23(15) . . ?
C2_5 C1_5 C4_5 109.24(15) . . ?
F3_5 C2_5 F1_5 107.74(16) . . ?
F3_5 C2_5 F2_5 108.13(17) . . ?
F1_5 C2_5 F2_5 107.70(16) . . ?
F3_5 C2_5 C1_5 110.93(16) . . ?
F1_5 C2_5 C1_5 110.61(16) . . ?
F2_5 C2_5 C1_5 111.58(15) . . ?
F5_5 C3_5 F6_5 107.80(15) . . ?
F5_5 C3_5 F4_5 106.97(16) . . ?
F6_5 C3_5 F4_5 107.27(15) . . ?
F5_5 C3_5 C1_5 111.53(16) . . ?
F6_5 C3_5 C1_5 113.13(16) . . ?
F4_5 C3_5 C1_5 109.86(14) . . ?
F9_5 C4_5 F8_5 107.87(16) . . ?
F9_5 C4_5 F7_5 107.48(16) . . ?
F8_5 C4_5 F7_5 107.79(15) . . ?
F9_5 C4_5 C1_5 110.66(15) . . ?
F8_5 C4_5 C1_5 112.42(16) . . ?
F7_5 C4_5 C1_5 110.43(15) . . ?
C1_6 O1_6 Al2 146.7(9) . . ?
O1_6 C1_6 C4_6 110.1(7) . . ?
O1_6 C1_6 C3_6 113.1(6) . . ?
C4_6 C1_6 C3_6 108.9(4) . . ?
O1_6 C1_6 C2_6 106.0(7) . . ?
C4_6 C1_6 C2_6 108.9(4) . . ?
C3_6 C1_6 C2_6 109.8(4) . . ?
F1_6 C2_6 F2_6 107.3(3) . . ?
F1_6 C2_6 F3_6 110.9(4) . . ?
F2_6 C2_6 F3_6 107.4(5) . . ?
F1_6 C2_6 C1_6 110.2(3) . . ?
F2_6 C2_6 C1_6 111.8(4) . . ?
F3_6 C2_6 C1_6 109.2(5) . . ?
F6_6 C3_6 F5_6 106.9(4) . . ?
F6_6 C3_6 F4_6 107.5(6) . . ?
F5_6 C3_6 F4_6 109.3(4) . . ?
F6_6 C3_6 C1_6 114.5(5) . . ?
F5_6 C3_6 C1_6 111.0(3) . . ?
F4_6 C3_6 C1_6 107.6(4) . . ?
F7_6 C4_6 F8_6 107.8(4) . . ?
F7_6 C4_6 F9_6 108.8(4) . . ?
F8_6 C4_6 F9_6 107.3(6) . . ?
F7_6 C4_6 C1_6 111.2(3) . . ?
F8_6 C4_6 C1_6 113.2(5) . . ?
F9_6 C4_6 C1_6 108.3(5) . . ?
C5_7 C1_7 C2_7 107.61(17) . . ?
C5_7 C1_7 C10_7 126.13(19) . . ?
C2_7 C1_7 C10_7 126.21(19) . . ?
C5_7 C1_7 Al1 70.18(11) . . ?
C2_7 C1_7 Al1 70.61(11) . . ?
C10_7 C1_7 Al1 126.52(15) . . ?
C3_7 C2_7 C1_7 107.88(16) . . ?
C3_7 C2_7 C9_7 125.46(17) . . ?
C1_7 C2_7 C9_7 126.60(18) . . ?
C3_7 C2_7 Al1 70.43(11) . . ?
C1_7 C2_7 Al1 70.18(11) . . ?
C9_7 C2_7 Al1 127.06(14) . . ?
C4_7 C3_7 C2_7 108.37(16) . . ?
C4_7 C3_7 C8_7 126.16(18) . . ?
C2_7 C3_7 C8_7 125.44(17) . . ?
C4_7 C3_7 Al1 70.53(11) . . ?
C2_7 C3_7 Al1 70.44(11) . . ?
C8_7 C3_7 Al1 126.22(14) . . ?
C3_7 C4_7 C5_7 107.64(17) . . ?
C3_7 C4_7 C7_7 126.1(2) . . ?
C5_7 C4_7 C7_7 126.23(19) . . ?
C3_7 C4_7 Al1 70.46(10) . . ?
C5_7 C4_7 Al1 70.01(12) . . ?
C7_7 C4_7 Al1 124.60(15) . . ?
C4_7 C5_7 C1_7 108.50(17) . . ?
C4_7 C5_7 C6_7 125.5(2) . . ?
C1_7 C5_7 C6_7 126.0(2) . . ?
C4_7 C5_7 Al1 70.85(12) . . ?
C1_7 C5_7 Al1 70.54(11) . . ?
C6_7 C5_7 Al1 126.85(16) . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C3_7 C8_7 H8A_7 109.5 . . ?
C3_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C3_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_7 C9_7 H9A_7 109.5 . . ?
C2_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C2_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C1_7 C10_7 H10A_7 109.5 . . ?
C1_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C1_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C2_8 C1_8 C5_8 107.84(18) . . ?
C2_8 C1_8 Al1 70.96(12) . . ?
C5_8 C1_8 Al1 70.54(12) . . ?
C2_8 C1_8 H1_8 126.1 . . ?
C5_8 C1_8 H1_8 126.1 . . ?
Al1 C1_8 H1_8 126.1 . . ?
C3_8 C2_8 C1_8 108.08(18) . . ?
C3_8 C2_8 Al1 70.47(12) . . ?
C1_8 C2_8 Al1 71.06(12) . . ?
C3_8 C2_8 H2_8 125.9 . . ?
C1_8 C2_8 H2_8 125.9 . . ?
Al1 C2_8 H2_8 125.9 . . ?
C2_8 C3_8 C4_8 108.34(18) . . ?
C2_8 C3_8 Al1 71.62(12) . . ?
C4_8 C3_8 Al1 70.95(12) . . ?
C2_8 C3_8 H3_8 125.8 . . ?
C4_8 C3_8 H3_8 125.8 . . ?
Al1 C3_8 H3_8 125.8 . . ?
C3_8 C4_8 C5_8 107.68(19) . . ?
C3_8 C4_8 Al1 70.81(12) . . ?
C5_8 C4_8 Al1 71.02(13) . . ?
C3_8 C4_8 H4_8 126.1 . . ?
C5_8 C4_8 H4_8 126.1 . . ?
Al1 C4_8 H4_8 126.1 . . ?
C1_8 C5_8 C4_8 108.06(18) . . ?
C1_8 C5_8 Al1 71.37(11) . . ?
C4_8 C5_8 Al1 70.75(12) . . ?
C1_8 C5_8 H5_8 125.9 . . ?
C4_8 C5_8 H5_8 125.9 . . ?
Al1 C5_8 H5_8 125.9 . . ?
C1_10 O1_10 Al2 152.2(15) . . ?
O1_10 C1_10 C3_10 112.9(11) . . ?
O1_10 C1_10 C4_10 108.3(10) . . ?
C3_10 C1_10 C4_10 109.2(7) . . ?
O1_10 C1_10 C2_10 107.6(10) . . ?
C3_10 C1_10 C2_10 109.5(7) . . ?
C4_10 C1_10 C2_10 109.3(7) . . ?
F1_10 C2_10 F2_10 106.7(5) . . ?
F1_10 C2_10 F3_10 111.6(6) . . ?
F2_10 C2_10 F3_10 106.0(9) . . ?
F1_10 C2_10 C1_10 111.3(5) . . ?
F2_10 C2_10 C1_10 112.5(7) . . ?
F3_10 C2_10 C1_10 108.6(8) . . ?
F6_10 C3_10 F5_10 106.6(6) . . ?
F6_10 C3_10 F4_10 105.4(8) . . ?
F5_10 C3_10 F4_10 111.2(6) . . ?
F6_10 C3_10 C1_10 111.3(7) . . ?
F5_10 C3_10 C1_10 111.3(5) . . ?
F4_10 C3_10 C1_10 110.8(8) . . ?
F7_10 C4_10 F9_10 110.7(7) . . ?
F7_10 C4_10 F8_10 107.3(6) . . ?
F9_10 C4_10 F8_10 108.4(8) . . ?
F7_10 C4_10 C1_10 111.3(5) . . ?
F9_10 C4_10 C1_10 109.7(8) . . ?
F8_10 C4_10 C1_10 109.3(7) . . ?
C1_13 O1_13 Al3 151(2) . . ?
O1_13 C1_13 C3_13 113.2(14) . . ?
O1_13 C1_13 C2_13 105.5(12) . . ?
C3_13 C1_13 C2_13 107.9(10) . . ?
O1_13 C1_13 C4_13 111.3(14) . . ?
C3_13 C1_13 C4_13 109.0(10) . . ?
C2_13 C1_13 C4_13 109.8(10) . . ?
F1_13 C2_13 F3_13 106.3(12) . . ?
F1_13 C2_13 F2_13 106.0(11) . . ?
F3_13 C2_13 F2_13 106.8(12) . . ?
F1_13 C2_13 C1_13 114.5(10) . . ?
F3_13 C2_13 C1_13 111.0(11) . . ?
F2_13 C2_13 C1_13 111.7(11) . . ?
F4_13 C3_13 F5_13 102.1(12) . . ?
F4_13 C3_13 F6_13 108.8(13) . . ?
F5_13 C3_13 F6_13 106.3(11) . . ?
F4_13 C3_13 C1_13 115.9(12) . . ?
F5_13 C3_13 C1_13 110.9(11) . . ?
F6_13 C3_13 C1_13 112.0(10) . . ?
F7_13 C4_13 F8_13 110.8(12) . . ?
F7_13 C4_13 F9_13 100.2(11) . . ?
F8_13 C4_13 F9_13 112.3(12) . . ?
F7_13 C4_13 C1_13 108.2(10) . . ?
F8_13 C4_13 C1_13 113.3(11) . . ?
F9_13 C4_13 C1_13 111.1(11) . . ?
C1_14 O1_14 Al3 154(3) . . ?
O1_14 C1_14 C4_14 110.1(16) . . ?
O1_14 C1_14 C3_14 111.1(16) . . ?
C4_14 C1_14 C3_14 109.5(11) . . ?
O1_14 C1_14 C2_14 108.7(16) . . ?
C4_14 C1_14 C2_14 110.5(11) . . ?
C3_14 C1_14 C2_14 107.1(11) . . ?
F3_14 C2_14 F2_14 109.7(13) . . ?
F3_14 C2_14 F1_14 107.0(14) . . ?
F2_14 C2_14 F1_14 109.9(15) . . ?
F3_14 C2_14 C1_14 109.4(12) . . ?
F2_14 C2_14 C1_14 111.6(12) . . ?
F1_14 C2_14 C1_14 109.1(14) . . ?
F4_14 C3_14 F6_14 108.1(13) . . ?
F4_14 C3_14 F5_14 107.1(13) . . ?
F6_14 C3_14 F5_14 109.4(12) . . ?
F4_14 C3_14 C1_14 114.6(13) . . ?
F6_14 C3_14 C1_14 111.6(12) . . ?
F5_14 C3_14 C1_14 105.8(11) . . ?
F9_14 C4_14 F8_14 103.1(12) . . ?
F9_14 C4_14 F7_14 112.8(14) . . ?
F8_14 C4_14 F7_14 111.0(13) . . ?
F9_14 C4_14 C1_14 110.9(13) . . ?
F8_14 C4_14 C1_14 110.0(11) . . ?
F7_14 C4_14 C1_14 109.0(12) . . ?
C1_15 O1_15 Al2 157(3) . . ?
O1_15 C1_15 C3_15 110.1(17) . . ?
O1_15 C1_15 C4_15 108.9(16) . . ?
C3_15 C1_15 C4_15 109.9(12) . . ?
O1_15 C1_15 C2_15 109.2(17) . . ?
C3_15 C1_15 C2_15 109.5(12) . . ?
C4_15 C1_15 C2_15 109.2(12) . . ?
F1_15 C2_15 F3_15 110.9(18) . . ?
F1_15 C2_15 F2_15 106.0(15) . . ?
F3_15 C2_15 F2_15 107.3(17) . . ?
F1_15 C2_15 C1_15 111.3(13) . . ?
F3_15 C2_15 C1_15 109.4(17) . . ?
F2_15 C2_15 C1_15 111.9(14) . . ?
F5_15 C3_15 F4_15 109.4(16) . . ?
F5_15 C3_15 F6_15 106.8(15) . . ?
F4_15 C3_15 F6_15 104.7(16) . . ?
F5_15 C3_15 C1_15 108.5(13) . . ?
F4_15 C3_15 C1_15 114.4(16) . . ?
F6_15 C3_15 C1_15 112.7(15) . . ?
F8_15 C4_15 F7_15 105.5(14) . . ?
F8_15 C4_15 F9_15 114.8(17) . . ?
F7_15 C4_15 F9_15 109.2(16) . . ?
F8_15 C4_15 C1_15 108.9(14) . . ?
F7_15 C4_15 C1_15 109.4(13) . . ?
F9_15 C4_15 C1_15 109.0(14) . . ?
C2_16 C1_16 H1A_16 109.5 . . ?
C2_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
C2_16 C1_16 H1C_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
C1_16 C2_16 C3_16 114.4(10) . . ?
C1_16 C2_16 H2A_16 108.7 . . ?
C3_16 C2_16 H2A_16 108.7 . . ?
C1_16 C2_16 H2B_16 108.7 . . ?
C3_16 C2_16 H2B_16 108.7 . . ?
H2A_16 C2_16 H2B_16 107.6 . . ?
C2_16 C3_16 C4_16 116.9(10) . . ?
C2_16 C3_16 H3A_16 108.1 . . ?
C4_16 C3_16 H3A_16 108.1 . . ?
C2_16 C3_16 H3B_16 108.1 . . ?
C4_16 C3_16 H3B_16 108.1 . . ?
H3A_16 C3_16 H3B_16 107.3 . . ?
C5_16 C4_16 C3_16 115.7(9) . . ?
C5_16 C4_16 H4A_16 108.3 . . ?
C3_16 C4_16 H4A_16 108.3 . . ?
C5_16 C4_16 H4B_16 108.3 . . ?
C3_16 C4_16 H4B_16 108.3 . . ?
H4A_16 C4_16 H4B_16 107.4 . . ?
C4_16 C5_16 H5A_16 109.5 . . ?
C4_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
C4_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
C2_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C1_11 C2_11 C3_11 122.9(19) . . ?
C1_11 C2_11 H2A_11 106.6 . . ?
C3_11 C2_11 H2A_11 106.6 . . ?
C1_11 C2_11 H2B_11 106.6 . . ?
C3_11 C2_11 H2B_11 106.6 . . ?
H2A_11 C2_11 H2B_11 106.6 . . ?
C2_11 C3_11 C4_11 110.2(18) . . ?
C2_11 C3_11 H3A_11 109.6 . . ?
C4_11 C3_11 H3A_11 109.6 . . ?
C2_11 C3_11 H3B_11 109.6 . . ?
C4_11 C3_11 H3B_11 109.6 . . ?
H3A_11 C3_11 H3B_11 108.1 . . ?
C5_11 C4_11 C3_11 112.3(17) . . ?
C5_11 C4_11 H4A_11 109.1 . . ?
C3_11 C4_11 H4A_11 109.1 . . ?
C5_11 C4_11 H4B_11 109.1 . . ?
C3_11 C4_11 H4B_11 109.1 . . ?
H4A_11 C4_11 H4B_11 107.9 . . ?
C4_11 C5_11 H5A_11 109.5 . . ?
C4_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
C4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_P212121_a
_database_code_depnum_ccdc_archive 'CCDC 2210633'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V109 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H25 Al3 F36 O4'
_chemical_formula_moiety         'C16 Al F36 O4, C20 H25 Al2'
_chemical_formula_weight         1286.43
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   20.350(2)
_cell_length_b                   22.947(3)
_cell_length_c                   40.507(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18915(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      29.916
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'layering a solution of 1,2-difluorobenzene with n-heptane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_F_000             10175
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.262
_vrf_PLAT089_P212121_a           
;PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.89 Note  
RESPONSE: Due to the significant disorder and chirality of the structure, the
structure solution demands for a high amount of data. Yet, with the usage of
220331 restraints which should be regarded as data, a significantly higher
data/parameter ratio is obtained.
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.746
_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            482475
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       54
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             54386
_reflns_number_gt                46133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.999
_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 2021.10-0'
_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)+(0.0574P)²+9.9550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         54386
_refine_ls_number_parameters     5952
_refine_ls_number_restraints     220340
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.495
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_abs_structure_details 
;
 Flack x determined using 18325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
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
Al1 Al 0.27473(6) 1.02489(5) 0.50277(3) 0.0333(2) Uani 1 1 d . . . . .
Al3 Al -0.25432(5) 0.52793(5) 0.74061(3) 0.0331(2) Uani 1 1 d . . . . .
Al4 Al -0.28385(5) 0.49690(5) 0.79737(2) 0.02664(19) Uani 1 1 d . . . . .
Al5 Al 0.35490(5) 0.50105(4) 0.73206(2) 0.02424(18) Uani 1 1 d . . . . .
Al6 Al 0.24265(5) 0.46560(5) 0.74620(2) 0.02632(19) Uani 1 1 d . . . . .
Al7 Al 0.24741(5) 0.47787(5) 0.49285(2) 0.0297(2) Uani 1 1 d . . . . .
Al8 Al 0.22088(5) 0.50177(4) 0.55114(2) 0.02491(18) Uani 1 1 d . . . . .
Al9 Al 0.03522(4) 0.74256(4) 0.41741(2) 0.01725(15) Uani 1 1 d . U . . .
Al10 Al 0.05468(5) 0.74631(4) 0.65182(2) 0.02227(17) Uani 1 1 d . . . . .
Al11 Al 0.46555(4) 0.75488(4) 0.84257(2) 0.01817(16) Uani 1 1 d . . . . .
Al12 Al 0.94585(4) 0.74805(4) 0.89857(2) 0.01917(16) Uani 1 1 d . . . . .
Al2 Al 0.16595(5) 0.99450(5) 0.52511(3) 0.0319(2) Uani 1 1 d . . . . .
C1_1 C -0.20244(18) 0.46393(17) 0.83114(10) 0.0377(8) Uani 1 1 d D U . A 1
H1_1 H -0.164095 0.444250 0.823749 0.045 Uiso 1 1 calc R U . A 1
C2_1 C -0.20843(18) 0.52391(17) 0.83668(9) 0.0346(7) Uani 1 1 d D U . A 1
H2_1 H -0.172813 0.553486 0.833757 0.041 Uiso 1 1 calc R U . A 1
C3_1 C -0.2733(2) 0.5355(2) 0.84698(9) 0.0427(9) Uani 1 1 d D U . A 1
H3_1 H -0.290792 0.574222 0.854172 0.051 Uiso 1 1 calc R U . A 1
C4_1 C -0.30679(19) 0.4824(2) 0.84861(10) 0.0454(10) Uani 1 1 d D U . A 1
H4_1 H -0.351800 0.476412 0.857924 0.054 Uiso 1 1 calc R U . A 1
C5_1 C -0.2635(2) 0.43796(19) 0.83850(11) 0.0441(9) Uani 1 1 d D U . A 1
H5_1 H -0.272858 0.395180 0.838976 0.053 Uiso 1 1 calc R U . A 1
C1_2 C -0.3598(4) 0.4414(3) 0.7482(3) 0.0470(19) Uani 0.652(12) 1 d D U P A 1
H1_2 H -0.348838 0.401661 0.744765 0.056 Uiso 0.652(12) 1 calc R U P A 1
C2_2 C -0.3556(3) 0.4864(4) 0.72498(17) 0.0329(15) Uani 0.652(12) 1 d D U P A 1
H2_2 H -0.340459 0.482415 0.702915 0.039 Uiso 0.652(12) 1 calc R U P A 1
C3_2 C -0.3774(3) 0.5386(3) 0.7396(2) 0.0375(16) Uani 0.652(12) 1 d D U P A 1
H3_2 H -0.379883 0.575630 0.729200 0.045 Uiso 0.652(12) 1 calc R U P A 1
C4_2 C -0.3947(3) 0.5261(5) 0.7720(2) 0.050(2) Uani 0.652(12) 1 d D U P A 1
H4_2 H -0.411313 0.552992 0.787819 0.060 Uiso 0.652(12) 1 calc R U P A 1
C5_2 C -0.3830(4) 0.4657(6) 0.7772(2) 0.053(2) Uani 0.652(12) 1 d D U P A 1
H5_2 H -0.390037 0.445305 0.797265 0.064 Uiso 0.652(12) 1 calc R U P A 1
C1_3 C 0.0869(9) 0.9277(4) 0.5211(3) 0.037(2) Uani 0.750(15) 1 d D U P B 1
H1_3 H 0.092397 0.884959 0.524869 0.045 Uiso 0.750(15) 1 calc R U P B 1
C2_3 C 0.0900(4) 0.9560(4) 0.49013(17) 0.0401(15) Uani 0.750(15) 1 d D U P B 1
H2_3 H 0.099328 0.937046 0.468409 0.048 Uiso 0.750(15) 1 calc R U P B 1
C3_3 C 0.0734(3) 1.0143(3) 0.49499(19) 0.0362(16) Uani 0.750(15) 1 d D U P B 1
H3_3 H 0.069598 1.044538 0.477292 0.043 Uiso 0.750(15) 1 calc R U P B 1
C4_3 C 0.0611(2) 1.0233(2) 0.52890(18) 0.0336(14) Uani 0.750(15) 1 d D U P B 1
H4_3 H 0.045192 1.060345 0.539184 0.040 Uiso 0.750(15) 1 calc R U P B 1
C5_3 C 0.0693(4) 0.9693(3) 0.54528(17) 0.0324(13) Uani 0.750(15) 1 d D U P B 1
H5_3 H 0.059107 0.961015 0.568968 0.039 Uiso 0.750(15) 1 calc R U P B 1
C1_4 C 0.20889(18) 1.03890(16) 0.57467(9) 0.0331(7) Uani 1 1 d D U . C 1
H1_4 H 0.169586 1.058291 0.580948 0.040 Uiso 1 1 calc R U . C 1
C2_4 C 0.26598(19) 1.06533(17) 0.56375(9) 0.0371(8) Uani 1 1 d D U . C 1
H2_4 H 0.272658 1.106075 0.561284 0.045 Uiso 1 1 calc R U . C 1
C3_4 C 0.31235(19) 1.0217(2) 0.55694(9) 0.0445(10) Uani 1 1 d D U . C 1
H3_4 H 0.355523 1.027637 0.548680 0.053 Uiso 1 1 calc R U . C 1
C4_4 C 0.2836(2) 0.9674(2) 0.56451(10) 0.0462(10) Uani 1 1 d D U . C 1
H4_4 H 0.304247 0.930431 0.562847 0.055 Uiso 1 1 calc R U . C 1
C5_4 C 0.2193(2) 0.97785(16) 0.57487(9) 0.0358(8) Uani 1 1 d D U . C 1
H5_4 H 0.187984 0.949092 0.580983 0.043 Uiso 1 1 calc R U . C 1
C1_5 C 0.3218(2) 0.5000(3) 0.67744(9) 0.0553(13) Uani 1 1 d D U . D 1
H1_5 H 0.366787 0.501250 0.671136 0.066 Uiso 1 1 calc R U . D 1
C2_5 C 0.2839(3) 0.5483(2) 0.68738(11) 0.0554(12) Uani 1 1 d D U . D 1
H2_5 H 0.298195 0.587649 0.688404 0.066 Uiso 1 1 calc R U . D 1
C3_5 C 0.2218(2) 0.52780(19) 0.69538(10) 0.0430(9) Uani 1 1 d D U . D 1
H3_5 H 0.185968 0.550701 0.703018 0.052 Uiso 1 1 calc R U . D 1
C4_5 C 0.22104(18) 0.46672(18) 0.69015(8) 0.0349(7) Uani 1 1 d D U . D 1
H4_5 H 0.184872 0.441439 0.693998 0.042 Uiso 1 1 calc R U . D 1
C5_5 C 0.2827(2) 0.4502(2) 0.67838(9) 0.0435(9) Uani 1 1 d D U . D 1
H5_5 H 0.295704 0.412023 0.672142 0.052 Uiso 1 1 calc R U . D 1
C1_6 C 0.4256(2) 0.57011(19) 0.74451(13) 0.0495(10) Uani 1 1 d D U . E 1
H1_6 H 0.418860 0.612815 0.740967 0.059 Uiso 1 1 calc R U . E 1
C2_6 C 0.45345(19) 0.5319(2) 0.72206(10) 0.0446(9) Uani 1 1 d D U . E 1
H2_6 H 0.471021 0.542664 0.699831 0.054 Uiso 1 1 calc R U . E 1
C3_6 C 0.45942(17) 0.47710(19) 0.73701(11) 0.0438(9) Uani 1 1 d D U . E 1
H3_6 H 0.481144 0.441988 0.727283 0.053 Uiso 1 1 calc R U . E 1
C4_6 C 0.43573(19) 0.4827(2) 0.76988(11) 0.0486(11) Uani 1 1 d D U . E 1
H4_6 H 0.435275 0.451476 0.787128 0.058 Uiso 1 1 calc R U . E 1
C5_6 C 0.4151(2) 0.5404(2) 0.77389(11) 0.0508(11) Uani 1 1 d D U . E 1
H5_6 H 0.396890 0.557651 0.794640 0.061 Uiso 1 1 calc R U . E 1
C1_7 C 0.1363(2) 0.55961(19) 0.51125(14) 0.0583(13) Uani 1 1 d D U . F 1
H1_7 H 0.142351 0.600163 0.514877 0.070 Uiso 1 1 calc R U . F 1
C2_7 C 0.1478(2) 0.5291(2) 0.48131(10) 0.0465(10) Uani 1 1 d D U . F 1
H2_7 H 0.163910 0.544890 0.461188 0.056 Uiso 1 1 calc R U . F 1
C3_7 C 0.13065(18) 0.4709(2) 0.48747(10) 0.0412(9) Uani 1 1 d D U . F 1
H3_7 H 0.132770 0.439973 0.471887 0.049 Uiso 1 1 calc R U . F 1
C4_7 C 0.11043(19) 0.4658(2) 0.51943(12) 0.0507(11) Uani 1 1 d D U . F 1
H4_7 H 0.095809 0.430790 0.529574 0.061 Uiso 1 1 calc R U . F 1
C5_7 C 0.1144(2) 0.5186(2) 0.53451(10) 0.0528(12) Uani 1 1 d D U . F 1
H5_7 H 0.104157 0.526356 0.556956 0.063 Uiso 1 1 calc R U . F 1
C1_8 C 0.2104(2) 0.5343(2) 0.60092(10) 0.0457(10) Uani 1 1 d D U . G 1
H1_8 H 0.174231 0.560085 0.609035 0.055 Uiso 1 1 calc R U . G 1
C2_8 C 0.2726(2) 0.5533(2) 0.58975(11) 0.0458(10) Uani 1 1 d D U . G 1
H2_8 H 0.287537 0.594657 0.587722 0.055 Uiso 1 1 calc R U . G 1
C3_8 C 0.31148(18) 0.5037(2) 0.58511(9) 0.0429(9) Uani 1 1 d D U . G 1
H3_8 H 0.358295 0.503571 0.577609 0.052 Uiso 1 1 calc R U . G 1
C4_8 C 0.2744(2) 0.4547(2) 0.59236(10) 0.0459(10) Uani 1 1 d D U . G 1
H4_8 H 0.290138 0.413458 0.591768 0.055 Uiso 1 1 calc R U . G 1
C5_8 C 0.2109(2) 0.4736(2) 0.60223(9) 0.0474(10) Uani 1 1 d D U . G 1
H5_8 H 0.175186 0.448288 0.611281 0.057 Uiso 1 1 calc R U . G 1
C1_9 C -0.1508(5) 0.5131(4) 0.7219(2) 0.0305(15) Uani 0.671(16) 1 d D U P A 1
C2_9 C -0.1981(6) 0.5139(5) 0.6958(3) 0.033(2) Uani 0.671(16) 1 d D U P A 1
C3_9 C -0.2284(5) 0.5694(5) 0.6955(2) 0.0396(18) Uani 0.671(16) 1 d D U P A 1
C4_9 C -0.2007(4) 0.6030(3) 0.7227(2) 0.0382(16) Uani 0.671(16) 1 d D U P A 1
C5_9 C -0.1522(4) 0.5674(4) 0.73756(18) 0.0314(14) Uani 0.671(16) 1 d D U P A 1
C6_9 C -0.1075(4) 0.5854(5) 0.76588(19) 0.055(2) Uani 0.671(16) 1 d D U P A 1
H6A_9 H -0.069097 0.605976 0.757075 0.082 Uiso 0.671(16) 1 calc R U P A 1
H6B_9 H -0.093036 0.550641 0.777897 0.082 Uiso 0.671(16) 1 calc R U P A 1
H6C_9 H -0.131554 0.611213 0.780898 0.082 Uiso 0.671(16) 1 calc R U P A 1
C7_9 C -0.2157(6) 0.6657(3) 0.7299(3) 0.067(3) Uani 0.671(16) 1 d D U P A 1
H7A_9 H -0.260647 0.674643 0.722824 0.100 Uiso 0.671(16) 1 calc R U P A 1
H7B_9 H -0.184749 0.690674 0.717873 0.100 Uiso 0.671(16) 1 calc R U P A 1
H7C_9 H -0.211462 0.672851 0.753633 0.100 Uiso 0.671(16) 1 calc R U P A 1
C8_9 C -0.2764(5) 0.5914(6) 0.6706(3) 0.068(3) Uani 0.671(16) 1 d D U P A 1
H8A_9 H -0.254204 0.618483 0.655574 0.102 Uiso 0.671(16) 1 calc R U P A 1
H8B_9 H -0.312361 0.611648 0.681884 0.102 Uiso 0.671(16) 1 calc R U P A 1
H8C_9 H -0.294118 0.558542 0.657972 0.102 Uiso 0.671(16) 1 calc R U P A 1
C9_9 C -0.2092(7) 0.4656(6) 0.6711(3) 0.051(3) Uani 0.671(16) 1 d D U P A 1
H9A_9 H -0.256258 0.462207 0.666396 0.076 Uiso 0.671(16) 1 calc R U P A 1
H9B_9 H -0.192985 0.428751 0.680225 0.076 Uiso 0.671(16) 1 calc R U P A 1
H9C_9 H -0.185471 0.474545 0.650668 0.076 Uiso 0.671(16) 1 calc R U P A 1
C10_9 C -0.1051(6) 0.4642(5) 0.7305(3) 0.047(2) Uani 0.671(16) 1 d D U P A 1
H10A_9 H -0.119494 0.428498 0.719403 0.070 Uiso 0.671(16) 1 calc R U P A 1
H10B_9 H -0.105486 0.458066 0.754485 0.070 Uiso 0.671(16) 1 calc R U P A 1
H10C_9 H -0.060468 0.474044 0.723381 0.070 Uiso 0.671(16) 1 calc R U P A 1
C1_10 C 0.1682(5) 0.4868(4) 0.7835(2) 0.0441(19) Uani 0.594(11) 1 d D U P D 1
C2_10 C 0.1430(3) 0.4440(5) 0.76079(18) 0.0380(16) Uani 0.594(11) 1 d D U P D 1
C3_10 C 0.1814(4) 0.3934(3) 0.76390(19) 0.0314(15) Uani 0.594(11) 1 d D U P D 1
C4_10 C 0.2294(7) 0.4030(5) 0.7886(4) 0.036(2) Uani 0.594(11) 1 d D U P D 1
C5_10 C 0.2212(6) 0.4609(5) 0.8006(3) 0.038(2) Uani 0.594(11) 1 d D U P D 1
C6_10 C 0.2631(7) 0.4879(6) 0.8268(3) 0.067(3) Uani 0.594(11) 1 d D U P D 1
H6A_10 H 0.307540 0.471574 0.825703 0.100 Uiso 0.594(11) 1 calc R U P D 1
H6B_10 H 0.244042 0.479737 0.848547 0.100 Uiso 0.594(11) 1 calc R U P D 1
H6C_10 H 0.265131 0.530163 0.823395 0.100 Uiso 0.594(11) 1 calc R U P D 1
C7_10 C 0.2790(6) 0.3588(6) 0.7997(3) 0.062(3) Uani 0.594(11) 1 d D U P D 1
H7A_10 H 0.272147 0.322273 0.787633 0.093 Uiso 0.594(11) 1 calc R U P D 1
H7B_10 H 0.273729 0.351710 0.823440 0.093 Uiso 0.594(11) 1 calc R U P D 1
H7C_10 H 0.323361 0.373406 0.795367 0.093 Uiso 0.594(11) 1 calc R U P D 1
C8_10 C 0.1692(6) 0.3365(4) 0.7461(2) 0.062(3) Uani 0.594(11) 1 d D U P D 1
H8A_10 H 0.141319 0.343609 0.726738 0.093 Uiso 0.594(11) 1 calc R U P D 1
H8B_10 H 0.147129 0.309152 0.760963 0.093 Uiso 0.594(11) 1 calc R U P D 1
H8C_10 H 0.211218 0.319932 0.738896 0.093 Uiso 0.594(11) 1 calc R U P D 1
C9_10 C 0.0828(4) 0.4526(7) 0.7398(3) 0.072(3) Uani 0.594(11) 1 d D U P D 1
H9A_10 H 0.081056 0.493070 0.732096 0.109 Uiso 0.594(11) 1 calc R U P D 1
H9B_10 H 0.043490 0.443913 0.752814 0.109 Uiso 0.594(11) 1 calc R U P D 1
H9C_10 H 0.084783 0.426380 0.720691 0.109 Uiso 0.594(11) 1 calc R U P D 1
C10_10 C 0.1421(7) 0.5462(4) 0.7898(3) 0.079(4) Uani 0.594(11) 1 d D U P D 1
H10A_10 H 0.121222 0.561250 0.769753 0.119 Uiso 0.594(11) 1 calc R U P D 1
H10B_10 H 0.178170 0.572090 0.796298 0.119 Uiso 0.594(11) 1 calc R U P D 1
H10C_10 H 0.109554 0.544545 0.807660 0.119 Uiso 0.594(11) 1 calc R U P D 1
C1_11 C 0.3478(2) 0.4373(2) 0.48809(10) 0.0536(12) Uani 1 1 d D U . H 1
C2_11 C 0.2989(2) 0.40422(19) 0.47036(12) 0.0564(13) Uani 1 1 d D U . H 1
C3_11 C 0.27333(18) 0.44138(19) 0.44535(9) 0.0394(8) Uani 1 1 d D U . H 1
C4_11 C 0.30406(17) 0.49649(19) 0.44849(9) 0.0370(8) Uani 1 1 d D U . H 1
C5_11 C 0.34957(17) 0.4932(2) 0.47476(10) 0.0441(9) Uani 1 1 d D U . H 1
C6_11 C 0.3925(2) 0.5435(3) 0.48546(17) 0.0764(19) Uani 1 1 d D U . H 1
H6A_11 H 0.434283 0.542053 0.473476 0.115 Uiso 1 1 calc R U . H 1
H6B_11 H 0.400870 0.540776 0.509232 0.115 Uiso 1 1 calc R U . H 1
H6C_11 H 0.370108 0.580347 0.480605 0.115 Uiso 1 1 calc R U . H 1
C7_11 C 0.2936(3) 0.5471(3) 0.42558(14) 0.0641(14) Uani 1 1 d D U . H 1
H7A_11 H 0.324134 0.544219 0.406949 0.096 Uiso 1 1 calc R U . H 1
H7B_11 H 0.301449 0.583608 0.437495 0.096 Uiso 1 1 calc R U . H 1
H7C_11 H 0.248303 0.546517 0.417334 0.096 Uiso 1 1 calc R U . H 1
C8_11 C 0.2256(2) 0.4247(3) 0.41857(14) 0.078(2) Uani 1 1 d D U . H 1
H8A_11 H 0.196318 0.457666 0.413987 0.117 Uiso 1 1 calc R U . H 1
H8B_11 H 0.199513 0.391182 0.425811 0.117 Uiso 1 1 calc R U . H 1
H8C_11 H 0.249862 0.414525 0.398495 0.117 Uiso 1 1 calc R U . H 1
C9_11 C 0.2826(4) 0.3412(2) 0.4749(2) 0.115(4) Uani 1 1 d D U . H 1
H9A_11 H 0.314985 0.317244 0.463246 0.173 Uiso 1 1 calc R U . H 1
H9B_11 H 0.238687 0.333445 0.465965 0.173 Uiso 1 1 calc R U . H 1
H9C_11 H 0.283317 0.331635 0.498478 0.173 Uiso 1 1 calc R U . H 1
C10_11 C 0.3885(4) 0.4167(4) 0.51679(13) 0.115(4) Uani 1 1 d D U . H 1
H10A_11 H 0.430426 0.401416 0.508676 0.172 Uiso 1 1 calc R U . H 1
H10B_11 H 0.364791 0.385858 0.528573 0.172 Uiso 1 1 calc R U . H 1
H10C_11 H 0.396654 0.449361 0.531812 0.172 Uiso 1 1 calc R U . H 1
C1_12 C 0.37024(19) 1.0238(2) 0.48014(10) 0.0462(10) Uani 1 1 d D U . I 1
C2_12 C 0.3264(2) 0.9933(2) 0.45861(10) 0.0448(9) Uani 1 1 d D U . I 1
C3_12 C 0.2782(2) 1.0334(2) 0.44771(9) 0.0484(10) Uani 1 1 d D U . I 1
C4_12 C 0.2902(2) 1.0874(2) 0.46210(10) 0.0491(10) Uani 1 1 d D U . I 1
C5_12 C 0.3472(2) 1.0829(2) 0.48224(10) 0.0450(10) Uani 1 1 d D U . I 1
C6_12 C 0.3787(3) 1.1325(2) 0.50058(13) 0.0632(14) Uani 1 1 d D U . I 1
H6A_12 H 0.400282 1.158695 0.484823 0.095 Uiso 1 1 calc R U . I 1
H6B_12 H 0.411426 1.117165 0.516064 0.095 Uiso 1 1 calc R U . I 1
H6C_12 H 0.345027 1.154090 0.512813 0.095 Uiso 1 1 calc R U . I 1
C7_12 C 0.2515(3) 1.1428(3) 0.45530(14) 0.0701(16) Uani 1 1 d D U . I 1
H7A_12 H 0.269259 1.162063 0.435648 0.105 Uiso 1 1 calc R U . I 1
H7B_12 H 0.255038 1.169027 0.474304 0.105 Uiso 1 1 calc R U . I 1
H7C_12 H 0.205230 1.132927 0.451577 0.105 Uiso 1 1 calc R U . I 1
C8_12 C 0.2213(3) 1.0194(3) 0.42444(12) 0.0732(18) Uani 1 1 d D U . I 1
H8A_12 H 0.231750 1.033645 0.402235 0.110 Uiso 1 1 calc R U . I 1
H8B_12 H 0.181295 1.038574 0.432411 0.110 Uiso 1 1 calc R U . I 1
H8C_12 H 0.214425 0.977201 0.423746 0.110 Uiso 1 1 calc R U . I 1
C9_12 C 0.3328(3) 0.9301(3) 0.44964(16) 0.0696(16) Uani 1 1 d D U . I 1
H9A_12 H 0.365402 0.925757 0.432015 0.104 Uiso 1 1 calc R U . I 1
H9B_12 H 0.290214 0.915393 0.441995 0.104 Uiso 1 1 calc R U . I 1
H9C_12 H 0.346886 0.907908 0.469057 0.104 Uiso 1 1 calc R U . I 1
C10_12 C 0.4315(2) 1.0002(3) 0.49570(13) 0.0618(14) Uani 1 1 d D U . I 1
H10A_12 H 0.464750 0.993490 0.478603 0.093 Uiso 1 1 calc R U . I 1
H10B_12 H 0.421554 0.963319 0.506848 0.093 Uiso 1 1 calc R U . I 1
H10C_12 H 0.448351 1.028292 0.511834 0.093 Uiso 1 1 calc R U . I 1
O1_13 O 0.47207(10) 0.69550(9) 0.86865(6) 0.0225(4) Uani 1 1 d D U . J 1
C1_13 C 0.51183(15) 0.65528(13) 0.88209(8) 0.0241(6) Uani 1 1 d D U . J 1
C2_13 C 0.56868(17) 0.68463(15) 0.90169(10) 0.0335(7) Uani 1 1 d D U . J 1
F1_13 F 0.54759(14) 0.70515(11) 0.93050(6) 0.0480(6) Uani 1 1 d D U . J 1
F2_13 F 0.61828(12) 0.64798(10) 0.90806(7) 0.0498(6) Uani 1 1 d D U . J 1
F3_13 F 0.59278(10) 0.72920(9) 0.88473(6) 0.0376(5) Uani 1 1 d D U . J 1
C3_13 C 0.54181(17) 0.61516(15) 0.85511(10) 0.0345(7) Uani 1 1 d D U . J 1
F4_13 F 0.49722(12) 0.60227(11) 0.83228(6) 0.0442(6) Uani 1 1 d D U . J 1
F5_13 F 0.59251(11) 0.64083(10) 0.83996(6) 0.0426(5) Uani 1 1 d D U . J 1
F6_13 F 0.56456(13) 0.56441(10) 0.86745(7) 0.0498(6) Uani 1 1 d D U . J 1
C4_13 C 0.47080(18) 0.61736(15) 0.90647(10) 0.0345(7) Uani 1 1 d D U . J 1
F7_13 F 0.43314(11) 0.57976(9) 0.88964(7) 0.0451(6) Uani 1 1 d D U . J 1
F8_13 F 0.50796(13) 0.58628(11) 0.92710(7) 0.0497(6) Uani 1 1 d D U . J 1
F9_13 F 0.43087(12) 0.65019(10) 0.92434(6) 0.0421(5) Uani 1 1 d D U . J 1
O1_14 O 0.3833(3) 0.7658(4) 0.8330(2) 0.0216(14) Uani 0.776(5) 1 d D U P J 1
C1_14 C 0.3254(3) 0.7396(2) 0.82616(13) 0.0292(9) Uani 0.776(5) 1 d D U P J 1
C2_14 C 0.3073(2) 0.6925(3) 0.85185(16) 0.0535(14) Uani 0.776(5) 1 d D U P J 1
F1_14 F 0.3403(5) 0.6445(3) 0.8476(2) 0.076(2) Uani 0.776(5) 1 d D U P J 1
F2_14 F 0.24350(18) 0.6787(3) 0.85096(14) 0.0769(16) Uani 0.776(5) 1 d D U P J
1
F3_14 F 0.3217(3) 0.7097(3) 0.88210(13) 0.0694(16) Uani 0.776(5) 1 d D U P J 1
C3_14 C 0.2725(3) 0.7882(3) 0.82635(15) 0.0394(11) Uani 0.776(5) 1 d D U P J 1
F4_14 F 0.2951(4) 0.8347(3) 0.80979(19) 0.0565(18) Uani 0.776(5) 1 d D U P J 1
F5_14 F 0.25865(16) 0.8047(2) 0.85655(11) 0.0618(12) Uani 0.776(5) 1 d D U P J
1
F6_14 F 0.2164(3) 0.7715(5) 0.8121(3) 0.053(2) Uani 0.776(5) 1 d D U P J 1
C4_14 C 0.3283(2) 0.7109(3) 0.79123(15) 0.0472(12) Uani 0.776(5) 1 d D U P J 1
F7_14 F 0.32736(19) 0.7508(2) 0.76776(9) 0.0642(11) Uani 0.776(5) 1 d D U P J 1
F8_14 F 0.27878(18) 0.6744(2) 0.78588(14) 0.0673(13) Uani 0.776(5) 1 d D U P J
1
F9_14 F 0.3840(2) 0.6825(3) 0.78766(15) 0.0633(15) Uani 0.776(5) 1 d D U P J 1
O1_15 O 0.5144(4) 0.7395(4) 0.80795(17) 0.0227(12) Uani 0.808(18) 1 d D U P J 1
C1_15 C 0.5484(3) 0.7630(3) 0.78269(14) 0.0269(9) Uani 0.808(18) 1 d D U P J 1
C2_15 C 0.5026(4) 0.7966(3) 0.75882(14) 0.0379(12) Uani 0.808(18) 1 d D U P J 1
F1_15 F 0.4663(3) 0.7600(3) 0.74082(12) 0.0553(13) Uani 0.808(18) 1 d D U P J 1
F2_15 F 0.5355(4) 0.8319(2) 0.73795(12) 0.0536(13) Uani 0.808(18) 1 d D U P J 1
F3_15 F 0.4609(3) 0.8303(2) 0.77566(15) 0.0413(11) Uani 0.808(18) 1 d D U P J 1
C3_15 C 0.6027(3) 0.8059(3) 0.79520(17) 0.0314(12) Uani 0.808(18) 1 d D U P J 1
F4_15 F 0.6292(3) 0.7858(3) 0.82269(15) 0.0363(12) Uani 0.808(18) 1 d D U P J 1
F5_15 F 0.5759(4) 0.8580(3) 0.8015(2) 0.0413(17) Uani 0.808(18) 1 d D U P J 1
F6_15 F 0.6509(3) 0.8137(3) 0.77319(15) 0.0476(12) Uani 0.808(18) 1 d D U P J 1
C4_15 C 0.5821(4) 0.7121(3) 0.76371(17) 0.0420(13) Uani 0.808(18) 1 d D U P J 1
F7_15 F 0.6337(3) 0.6922(3) 0.78080(17) 0.0500(12) Uani 0.808(18) 1 d D U P J 1
F8_15 F 0.6032(3) 0.7278(3) 0.73386(13) 0.0563(14) Uani 0.808(18) 1 d D U P J 1
F9_15 F 0.5409(3) 0.6677(3) 0.75988(19) 0.0564(14) Uani 0.808(18) 1 d D U P J 1
O1_16 O 0.4950(12) 0.8208(9) 0.8590(6) 0.0197(18) Uani 0.520(5) 1 d D U P J 1
C1_16 C 0.4807(5) 0.8658(6) 0.8792(3) 0.0263(11) Uani 0.520(5) 1 d D U P J 1
C2_16 C 0.4188(4) 0.9003(3) 0.8673(2) 0.0376(12) Uani 0.520(5) 1 d D U P J 1
F1_16 F 0.3638(2) 0.8736(2) 0.87598(19) 0.0536(15) Uani 0.520(5) 1 d D U P J 1
F2_16 F 0.4168(10) 0.9529(6) 0.8815(4) 0.051(3) Uani 0.520(5) 1 d D U P J 1
F3_16 F 0.4195(7) 0.9045(9) 0.8345(3) 0.053(2) Uani 0.520(5) 1 d D U P J 1
C3_16 C 0.5406(3) 0.9077(3) 0.87845(19) 0.0356(11) Uani 0.520(5) 1 d D U P J 1
F4_16 F 0.5964(7) 0.8763(8) 0.8806(4) 0.049(2) Uani 0.520(5) 1 d D U P J 1
F5_16 F 0.5423(3) 0.9389(2) 0.85072(14) 0.0484(12) Uani 0.520(5) 1 d D U P J 1
F6_16 F 0.5402(10) 0.9454(4) 0.9035(3) 0.051(2) Uani 0.520(5) 1 d D U P J 1
C4_16 C 0.4692(4) 0.8445(3) 0.91492(17) 0.0395(12) Uani 0.520(5) 1 d D U P J 1
F7_16 F 0.5265(4) 0.8302(3) 0.92887(14) 0.0553(14) Uani 0.520(5) 1 d D U P J 1
F8_16 F 0.4443(6) 0.8851(6) 0.9344(4) 0.055(3) Uani 0.520(5) 1 d D U P J 1
F9_16 F 0.4291(7) 0.7980(5) 0.9153(5) 0.045(2) Uani 0.520(5) 1 d D U P J 1
O1_17 O 0.9971(4) 0.6892(2) 0.8948(2) 0.0232(12) Uani 0.742(3) 1 d D U P K 1
C1_17 C 1.0216(2) 0.6480(2) 0.87455(11) 0.0228(7) Uani 0.742(3) 1 d D U P K 1
C2_17 C 1.0819(2) 0.6202(2) 0.89305(13) 0.0330(8) Uani 0.742(3) 1 d D U P K 1
F1_17 F 1.06345(19) 0.58389(16) 0.91566(10) 0.0504(9) Uani 0.742(3) 1 d D U P K
1
F2_17 F 1.1213(3) 0.5909(2) 0.87074(13) 0.0504(12) Uani 0.742(3) 1 d D U P K 1
F3_17 F 1.1197(4) 0.6601(4) 0.90607(17) 0.0443(14) Uani 0.742(3) 1 d D U P K 1
C3_17 C 1.0435(2) 0.6761(2) 0.84122(11) 0.0340(8) Uani 0.742(3) 1 d D U P K 1
F4_17 F 0.99864(18) 0.71405(15) 0.83117(7) 0.0434(8) Uani 0.742(3) 1 d D U P K
1
F5_17 F 1.09950(18) 0.70545(19) 0.84484(9) 0.0561(10) Uani 0.742(3) 1 d D U P K
1
F6_17 F 1.05169(18) 0.63783(15) 0.81724(8) 0.0463(8) Uani 0.742(3) 1 d D U P K
1
C4_17 C 0.9707(2) 0.59968(19) 0.86725(13) 0.0321(8) Uani 0.742(3) 1 d D U P K 1
F7_17 F 0.9252(2) 0.6188(2) 0.84581(11) 0.0425(10) Uani 0.742(3) 1 d D U P K 1
F8_17 F 0.99786(18) 0.55227(14) 0.85388(10) 0.0457(8) Uani 0.742(3) 1 d D U P K
1
F9_17 F 0.93985(18) 0.58430(15) 0.89392(9) 0.0495(8) Uani 0.742(3) 1 d D U P K
1
O1_18 O 0.97627(17) 0.81009(14) 0.87936(11) 0.0256(7) Uani 0.719(3) 1 d D U P K
1
C1_18 C 1.0141(3) 0.8583(3) 0.88111(15) 0.0252(10) Uani 0.719(3) 1 d D U P K 1
C2_18 C 1.0877(3) 0.8437(3) 0.88581(18) 0.0391(13) Uani 0.719(3) 1 d D U P K 1
F1_18 F 1.11406(18) 0.82555(18) 0.85758(11) 0.0570(10) Uani 0.719(3) 1 d D U P
K 1
F2_18 F 1.12325(19) 0.88884(19) 0.89613(12) 0.0514(10) Uani 0.719(3) 1 d D U P
K 1
F3_18 F 1.0955(5) 0.7997(5) 0.90692(18) 0.0566(19) Uani 0.719(3) 1 d D U P K 1
C3_18 C 0.9916(3) 0.8984(2) 0.91004(13) 0.0320(9) Uani 0.719(3) 1 d D U P K 1
F4_18 F 0.92638(16) 0.89861(15) 0.91233(9) 0.0430(8) Uani 0.719(3) 1 d D U P K
1
F5_18 F 1.01377(17) 0.87803(14) 0.93890(8) 0.0412(8) Uani 0.719(3) 1 d D U P K
1
F6_18 F 1.01220(19) 0.95287(13) 0.90717(9) 0.0468(9) Uani 0.719(3) 1 d D U P K
1
C4_18 C 1.0055(3) 0.8921(2) 0.84819(13) 0.0325(10) Uani 0.719(3) 1 d D U P K 1
F7_18 F 0.94638(19) 0.91858(16) 0.84733(11) 0.0406(9) Uani 0.719(3) 1 d D U P K
1
F8_18 F 1.05020(17) 0.93366(14) 0.84391(9) 0.0441(8) Uani 0.719(3) 1 d D U P K
1
F9_18 F 1.0077(2) 0.85700(15) 0.82260(8) 0.0488(9) Uani 0.719(3) 1 d D U P K 1
O1_19 O 0.8707(2) 0.7313(3) 0.88111(13) 0.0303(11) Uani 0.675(4) 1 d D U P K 1
C1_19 C 0.8138(3) 0.7495(3) 0.86736(17) 0.0312(9) Uani 0.675(4) 1 d D U P K 1
C2_19 C 0.7777(2) 0.6947(2) 0.85444(13) 0.0304(8) Uani 0.675(4) 1 d D U P K 1
F1_19 F 0.8056(6) 0.6757(3) 0.8265(2) 0.0549(19) Uani 0.675(4) 1 d D U P K 1
F2_19 F 0.71431(15) 0.70375(15) 0.84840(11) 0.0367(8) Uani 0.675(4) 1 d D U P K
1
F3_19 F 0.7819(2) 0.65141(15) 0.87601(11) 0.0394(9) Uani 0.675(4) 1 d D U P K 1
C3_19 C 0.7698(3) 0.7797(3) 0.89351(17) 0.0443(10) Uani 0.675(4) 1 d D U P K 1
F4_19 F 0.8048(2) 0.8165(2) 0.91177(17) 0.0735(16) Uani 0.675(4) 1 d D U P K 1
F5_19 F 0.7434(3) 0.7416(3) 0.91382(17) 0.0528(13) Uani 0.675(4) 1 d D U P K 1
F6_19 F 0.7199(2) 0.8094(2) 0.88013(16) 0.0600(13) Uani 0.675(4) 1 d D U P K 1
C4_19 C 0.8257(3) 0.7912(3) 0.83806(19) 0.0571(13) Uani 0.675(4) 1 d D U P K 1
F7_19 F 0.8384(4) 0.8455(3) 0.8500(2) 0.088(2) Uani 0.675(4) 1 d D U P K 1
F8_19 F 0.77311(17) 0.7951(2) 0.81827(13) 0.0682(14) Uani 0.675(4) 1 d D U P K
1
F9_19 F 0.8765(2) 0.7743(3) 0.82036(15) 0.0793(16) Uani 0.675(4) 1 d D U P K 1
O1_20 O 0.93629(19) 0.76376(15) 0.94020(8) 0.0268(7) Uani 0.717(3) 1 d D U P K
1
C1_20 C 0.9319(3) 0.7391(2) 0.97056(16) 0.0266(12) Uani 0.717(3) 1 d D U P K 1
C2_20 C 0.9991(3) 0.7126(3) 0.98094(14) 0.0294(12) Uani 0.717(3) 1 d D U P K 1
F1_20 F 1.00839(16) 0.66058(12) 0.96708(8) 0.0331(6) Uani 0.717(3) 1 d D U P K
1
F2_20 F 1.00357(19) 0.70599(17) 1.01371(8) 0.0458(8) Uani 0.717(3) 1 d D U P K
1
F3_20 F 1.0480(2) 0.7466(3) 0.97125(14) 0.0442(11) Uani 0.717(3) 1 d D U P K 1
C3_20 C 0.9124(3) 0.7875(2) 0.99528(13) 0.0363(11) Uani 0.717(3) 1 d D U P K 1
F4_20 F 0.8638(2) 0.82057(14) 0.98291(9) 0.0443(9) Uani 0.717(3) 1 d D U P K 1
F5_20 F 0.96288(18) 0.82258(13) 1.00177(8) 0.0438(8) Uani 0.717(3) 1 d D U P K
1
F6_20 F 0.89043(19) 0.76585(14) 1.02390(8) 0.0454(9) Uani 0.717(3) 1 d D U P K
1
C4_20 C 0.8780(3) 0.6907(2) 0.97111(12) 0.0314(10) Uani 0.717(3) 1 d D U P K 1
F7_20 F 0.81821(18) 0.71281(17) 0.97180(10) 0.0421(8) Uani 0.717(3) 1 d D U P K
1
F8_20 F 0.88483(17) 0.65534(13) 0.99729(8) 0.0388(8) Uani 0.717(3) 1 d D U P K
1
F9_20 F 0.88289(15) 0.65753(12) 0.94416(7) 0.0344(7) Uani 0.717(3) 1 d D U P K
1
O1_21 O 0.0115(6) 0.8116(5) 0.6512(4) 0.0260(16) Uani 0.759(7) 1 d D U P L 1
C1_21 C -0.0362(3) 0.8429(2) 0.63602(14) 0.0248(10) Uani 0.759(7) 1 d D U P L 1
C2_21 C -0.0233(3) 0.9085(2) 0.64322(17) 0.0443(13) Uani 0.759(7) 1 d D U P L 1
F1_21 F -0.0395(3) 0.9208(2) 0.67438(15) 0.0749(16) Uani 0.759(7) 1 d D U P L 1
F2_21 F -0.0578(3) 0.94368(16) 0.62379(16) 0.0613(14) Uani 0.759(7) 1 d D U P L
1
F3_21 F 0.0397(2) 0.92106(16) 0.63900(17) 0.0656(14) Uani 0.759(7) 1 d D U P L
1
C3_21 C -0.0359(2) 0.8334(2) 0.59827(11) 0.0289(9) Uani 0.759(7) 1 d D U P L 1
F4_21 F -0.0282(2) 0.77737(16) 0.59129(8) 0.0433(9) Uani 0.759(7) 1 d D U P L 1
F5_21 F 0.01421(19) 0.8614(2) 0.58408(10) 0.0572(12) Uani 0.759(7) 1 d D U P L
1
F6_21 F -0.09049(19) 0.85180(17) 0.58359(9) 0.0404(8) Uani 0.759(7) 1 d D U P L
1
C4_21 C -0.1056(3) 0.8259(3) 0.64944(15) 0.0388(13) Uani 0.759(7) 1 d D U P L 1
F7_21 F -0.12469(19) 0.77519(18) 0.63630(13) 0.0524(10) Uani 0.759(7) 1 d D U P
L 1
F8_21 F -0.1506(5) 0.8658(4) 0.6424(2) 0.0523(17) Uani 0.759(7) 1 d D U P L 1
F9_21 F -0.1033(3) 0.8190(3) 0.68161(10) 0.0708(17) Uani 0.759(7) 1 d D U P L 1
O1_22 O 0.11058(11) 0.73874(10) 0.62004(6) 0.0272(5) Uani 1 1 d D U . M 1
C1_22 C 0.17114(16) 0.75037(16) 0.60834(9) 0.0336(7) Uani 1 1 d D U . M 1
C2_22 C 0.1846(2) 0.8168(2) 0.60877(17) 0.0639(14) Uani 1 1 d D U . M 1
F1_22 F 0.15234(18) 0.84320(16) 0.58441(13) 0.1020(16) Uani 1 1 d D U . M 1
F2_22 F 0.24866(15) 0.82944(16) 0.60571(12) 0.0868(12) Uani 1 1 d D U . M 1
F3_22 F 0.16392(16) 0.83933(13) 0.63705(12) 0.0870(13) Uani 1 1 d D U . M 1
C3_22 C 0.2244(2) 0.7194(2) 0.62883(12) 0.0537(11) Uani 1 1 d D U . M 1
F4_22 F 0.20470(16) 0.66626(14) 0.63745(8) 0.0669(8) Uani 1 1 d D U . M 1
F5_22 F 0.23702(14) 0.74779(19) 0.65670(8) 0.0794(11) Uani 1 1 d D U . M 1
F6_22 F 0.28088(14) 0.71352(19) 0.61241(9) 0.0785(10) Uani 1 1 d D U . M 1
C4_22 C 0.1749(2) 0.7282(2) 0.57226(10) 0.0502(11) Uani 1 1 d D U . M 1
F7_22 F 0.18115(17) 0.66995(16) 0.57155(8) 0.0719(9) Uani 1 1 d D U . M 1
F8_22 F 0.22547(14) 0.75071(19) 0.55600(8) 0.0774(10) Uani 1 1 d D U . M 1
F9_22 F 0.12053(13) 0.7412(2) 0.55639(7) 0.0794(12) Uani 1 1 d D U . M 1
O1_23 O -0.0050(10) 0.6921(5) 0.6481(5) 0.0210(19) Uani 0.617(15) 1 d D U P L 1
C1_23 C -0.0161(4) 0.6355(5) 0.6408(2) 0.0250(14) Uani 0.617(15) 1 d D U P L 1
C2_23 C 0.0081(5) 0.6201(5) 0.6057(2) 0.0279(16) Uani 0.617(15) 1 d D U P L 1
F1_23 F 0.0734(3) 0.6117(3) 0.6055(2) 0.0442(16) Uani 0.617(15) 1 d D U P L 1
F2_23 F -0.0192(8) 0.5713(4) 0.5936(4) 0.0386(19) Uani 0.617(15) 1 d D U P L 1
F3_23 F -0.0036(4) 0.6629(3) 0.5846(2) 0.0370(14) Uani 0.617(15) 1 d D U P L 1
C3_23 C -0.0923(5) 0.6276(4) 0.6421(2) 0.0356(17) Uani 0.617(15) 1 d D U P L 1
F4_23 F -0.1175(4) 0.6531(3) 0.66841(18) 0.0506(17) Uani 0.617(15) 1 d D U P L
1
F5_23 F -0.1196(4) 0.6521(4) 0.6155(2) 0.0412(16) Uani 0.617(15) 1 d D U P L 1
F6_23 F -0.1095(4) 0.5711(4) 0.6421(3) 0.0518(18) Uani 0.617(15) 1 d D U P L 1
C4_23 C 0.0167(5) 0.5939(3) 0.6662(2) 0.0442(18) Uani 0.617(15) 1 d D U P L 1
F7_23 F -0.0153(5) 0.5943(3) 0.69481(15) 0.062(2) Uani 0.617(15) 1 d D U P L 1
F8_23 F 0.0189(5) 0.5389(2) 0.6560(2) 0.066(2) Uani 0.617(15) 1 d D U P L 1
F9_23 F 0.0780(4) 0.6104(2) 0.6721(2) 0.0509(17) Uani 0.617(15) 1 d D U P L 1
O1_24 O 0.0981(10) 0.7442(9) 0.6884(3) 0.0378(16) Uani 0.670(5) 1 d D U P L 1
C1_24 C 0.0978(5) 0.7540(3) 0.7212(3) 0.0517(11) Uani 0.670(5) 1 d D U P L 1
C2_24 C 0.0299(5) 0.7731(4) 0.73451(15) 0.0706(14) Uani 0.670(5) 1 d D U P L 1
F1_24 F 0.0158(5) 0.8278(3) 0.72800(18) 0.095(2) Uani 0.670(5) 1 d D U P L 1
F2_24 F 0.0275(5) 0.7658(4) 0.76762(15) 0.099(3) Uani 0.670(5) 1 d D U P L 1
F3_24 F -0.0175(5) 0.7442(5) 0.7213(2) 0.0720(18) Uani 0.670(5) 1 d D U P L 1
C3_24 C 0.1190(4) 0.6972(3) 0.73914(17) 0.0548(12) Uani 0.670(5) 1 d D U P L 1
F4_24 F 0.1692(4) 0.6725(3) 0.7244(2) 0.0613(15) Uani 0.670(5) 1 d D U P L 1
F5_24 F 0.0703(3) 0.6590(2) 0.73966(12) 0.0637(13) Uani 0.670(5) 1 d D U P L 1
F6_24 F 0.1350(5) 0.7080(6) 0.77084(18) 0.060(2) Uani 0.670(5) 1 d D U P L 1
C4_24 C 0.1488(6) 0.8032(3) 0.72916(18) 0.0782(16) Uani 0.670(5) 1 d D U P L 1
F7_24 F 0.2093(3) 0.7843(3) 0.72615(14) 0.0941(17) Uani 0.670(5) 1 d D U P L 1
F8_24 F 0.1462(5) 0.8231(4) 0.75955(17) 0.104(3) Uani 0.670(5) 1 d D U P L 1
F9_24 F 0.1371(6) 0.8475(5) 0.7084(3) 0.102(3) Uani 0.670(5) 1 d D U P L 1
O1_25 O -0.0013(8) 0.7972(6) 0.3939(4) 0.0295(15) Uani 0.437(4) 1 d D U P N 1
C1_25 C -0.0006(4) 0.8370(4) 0.3705(2) 0.0342(13) Uani 0.437(4) 1 d D U P N 1
C2_25 C 0.0444(4) 0.8162(4) 0.3413(2) 0.0352(14) Uani 0.437(4) 1 d D U P N 1
F1_25 F 0.0173(4) 0.7704(3) 0.32676(19) 0.0580(18) Uani 0.437(4) 1 d D U P N 1
F2_25 F 0.0549(4) 0.8606(5) 0.3202(2) 0.060(3) Uani 0.437(4) 1 d D U P N 1
F3_25 F 0.1024(3) 0.8030(5) 0.35313(16) 0.061(2) Uani 0.437(4) 1 d D U P N 1
C3_25 C 0.0222(5) 0.8972(4) 0.3824(3) 0.0513(16) Uani 0.437(4) 1 d D U P N 1
F4_25 F -0.0068(5) 0.9106(4) 0.41105(19) 0.068(2) Uani 0.437(4) 1 d D U P N 1
F5_25 F 0.0879(4) 0.9022(5) 0.3824(3) 0.069(2) Uani 0.437(4) 1 d D U P N 1
F6_25 F 0.0143(6) 0.9384(5) 0.3582(3) 0.075(3) Uani 0.437(4) 1 d D U P N 1
C4_25 C -0.0713(5) 0.8424(5) 0.3567(3) 0.0477(17) Uani 0.437(4) 1 d D U P N 1
F7_25 F -0.1102(4) 0.8696(4) 0.3789(3) 0.063(2) Uani 0.437(4) 1 d D U P N 1
F8_25 F -0.0778(4) 0.8653(5) 0.3288(2) 0.076(2) Uani 0.437(4) 1 d D U P N 1
F9_25 F -0.0964(5) 0.7848(5) 0.3556(3) 0.076(2) Uani 0.437(4) 1 d D U P N 1
O1_28 O 0.0006(9) 0.7384(12) 0.4563(5) 0.028(2) Uani 0.311(4) 1 d D U P N 1
C1_28 C -0.0525(7) 0.7446(6) 0.4753(3) 0.0370(16) Uani 0.311(4) 1 d D U P N 1
C2_28 C -0.0804(6) 0.8067(6) 0.4768(3) 0.053(2) Uani 0.311(4) 1 d D U P N 1
F1_28 F -0.1177(6) 0.8130(8) 0.4484(4) 0.077(3) Uani 0.311(4) 1 d D U P N 1
F2_28 F -0.1169(7) 0.8148(6) 0.5037(3) 0.084(3) Uani 0.311(4) 1 d D U P N 1
F3_28 F -0.0306(5) 0.8447(4) 0.4758(3) 0.067(3) Uani 0.311(4) 1 d D U P N 1
C3_28 C -0.0349(6) 0.7212(6) 0.5106(3) 0.0454(19) Uani 0.311(4) 1 d D U P N 1
F4_28 F -0.0255(9) 0.6645(6) 0.5039(4) 0.081(3) Uani 0.311(4) 1 d D U P N 1
F5_28 F 0.0055(6) 0.7591(7) 0.5245(3) 0.073(3) Uani 0.311(4) 1 d D U P N 1
F6_28 F -0.0879(11) 0.7132(10) 0.5301(6) 0.065(4) Uani 0.311(4) 1 d D U P N 1
C4_28 C -0.1096(7) 0.7035(6) 0.4636(4) 0.048(2) Uani 0.311(4) 1 d D U P N 1
F7_28 F -0.0970(5) 0.6467(4) 0.4700(3) 0.067(2) Uani 0.311(4) 1 d D U P N 1
F8_28 F -0.1646(5) 0.7150(5) 0.4762(3) 0.048(2) Uani 0.311(4) 1 d D U P N 1
F9_28 F -0.1187(8) 0.7065(7) 0.4313(3) 0.057(3) Uani 0.311(4) 1 d D U P N 1
O1_27 O 0.1201(6) 0.7301(5) 0.4244(3) 0.0251(18) Uani 0.292(4) 1 d D U P O 1
C1_27 C 0.1790(7) 0.7500(6) 0.4345(3) 0.0363(15) Uani 0.292(4) 1 d D U P O 1
C2_27 C 0.1793(6) 0.7702(6) 0.4706(3) 0.0445(17) Uani 0.292(4) 1 d D U P O 1
F1_27 F 0.1772(7) 0.7242(5) 0.4907(3) 0.056(2) Uani 0.292(4) 1 d D U P O 1
F2_27 F 0.2323(5) 0.8004(5) 0.4794(3) 0.048(2) Uani 0.292(4) 1 d D U P O 1
F3_27 F 0.1264(5) 0.8027(5) 0.4794(3) 0.052(2) Uani 0.292(4) 1 d D U P O 1
C3_27 C 0.2047(6) 0.7982(6) 0.4111(3) 0.0484(18) Uani 0.292(4) 1 d D U P O 1
F4_27 F 0.1867(6) 0.7870(5) 0.3799(2) 0.058(2) Uani 0.292(4) 1 d D U P O 1
F5_27 F 0.1750(7) 0.8502(5) 0.4176(3) 0.059(3) Uani 0.292(4) 1 d D U P O 1
F6_27 F 0.2671(5) 0.8057(5) 0.4122(3) 0.061(2) Uani 0.292(4) 1 d D U P O 1
C4_27 C 0.2299(6) 0.6975(6) 0.4308(3) 0.0506(18) Uani 0.292(4) 1 d D U P O 1
F7_27 F 0.2455(9) 0.6830(7) 0.4007(4) 0.060(3) Uani 0.292(4) 1 d D U P O 1
F8_27 F 0.2857(5) 0.7082(6) 0.4474(3) 0.074(3) Uani 0.292(4) 1 d D U P O 1
F9_27 F 0.2061(6) 0.6511(5) 0.4430(4) 0.063(2) Uani 0.292(4) 1 d D U P O 1
O1_30 O 0.1179(7) 0.7473(6) 0.4208(4) 0.031(2) Uani 0.325(5) 1 d D U P N 2
C1_30 C 0.1743(7) 0.7545(6) 0.4374(3) 0.0345(14) Uani 0.325(5) 1 d D U P N 2
C2_30 C 0.1678(6) 0.8137(6) 0.4567(3) 0.0531(19) Uani 0.325(5) 1 d D U P N 2
F1_30 F 0.1844(9) 0.8537(6) 0.4315(4) 0.075(3) Uani 0.325(5) 1 d D U P N 2
F2_30 F 0.2123(6) 0.8278(6) 0.4760(3) 0.072(3) Uani 0.325(5) 1 d D U P N 2
F3_30 F 0.1107(6) 0.8230(7) 0.4658(4) 0.094(3) Uani 0.325(5) 1 d D U P N 2
C3_30 C 0.1853(7) 0.7060(6) 0.4640(3) 0.0479(19) Uani 0.325(5) 1 d D U P N 2
F4_30 F 0.1737(7) 0.6541(5) 0.4520(4) 0.073(3) Uani 0.325(5) 1 d D U P N 2
F5_30 F 0.1409(6) 0.7125(7) 0.4873(3) 0.065(3) Uani 0.325(5) 1 d D U P N 2
F6_30 F 0.2416(5) 0.7158(6) 0.4801(3) 0.065(3) Uani 0.325(5) 1 d D U P N 2
C4_30 C 0.2327(5) 0.7585(6) 0.4143(3) 0.0463(18) Uani 0.325(5) 1 d D U P N 2
F7_30 F 0.2442(8) 0.7048(6) 0.4006(4) 0.076(3) Uani 0.325(5) 1 d D U P N 2
F8_30 F 0.2871(4) 0.7787(6) 0.4260(2) 0.049(2) Uani 0.325(5) 1 d D U P N 2
F9_30 F 0.2239(5) 0.7798(7) 0.3846(3) 0.066(3) Uani 0.325(5) 1 d D U P N 2
O1_31 O -0.0080(11) 0.7458(9) 0.4533(5) 0.032(2) Uani 0.349(4) 1 d D U P N 3
C1_31 C -0.0454(5) 0.7208(5) 0.4763(2) 0.0372(15) Uani 0.349(4) 1 d D U P N 3
C2_31 C -0.0029(6) 0.6715(5) 0.4940(3) 0.046(2) Uani 0.349(4) 1 d D U P N 3
F1_31 F 0.0353(5) 0.6980(4) 0.5155(2) 0.065(2) Uani 0.349(4) 1 d D U P N 3
F2_31 F -0.0436(5) 0.6362(5) 0.5112(2) 0.076(3) Uani 0.349(4) 1 d D U P N 3
F3_31 F 0.0279(5) 0.6401(4) 0.4724(2) 0.063(2) Uani 0.349(4) 1 d D U P N 3
C3_31 C -0.1069(6) 0.6918(6) 0.4601(3) 0.0476(19) Uani 0.349(4) 1 d D U P N 3
F4_31 F -0.1313(8) 0.7251(6) 0.4368(3) 0.060(3) Uani 0.349(4) 1 d D U P N 3
F5_31 F -0.0907(4) 0.6406(4) 0.4460(2) 0.0546(17) Uani 0.349(4) 1 d D U P N 3
F6_31 F -0.1549(5) 0.6843(7) 0.4807(3) 0.072(3) Uani 0.349(4) 1 d D U P N 3
C4_31 C -0.0674(6) 0.7664(6) 0.5017(3) 0.0538(18) Uani 0.349(4) 1 d D U P N 3
F7_31 F -0.1174(7) 0.7986(6) 0.4888(3) 0.080(3) Uani 0.349(4) 1 d D U P N 3
F8_31 F -0.0947(9) 0.7436(8) 0.5284(4) 0.073(4) Uani 0.349(4) 1 d D U P N 3
F9_31 F -0.0180(5) 0.7997(5) 0.5115(3) 0.065(2) Uani 0.349(4) 1 d D U P N 3
O1_32 O 0.095(2) 0.7414(19) 0.6888(5) 0.042(3) Uani 0.330(5) 1 d D U P L 2
C1_32 C 0.0923(7) 0.7485(6) 0.7224(5) 0.0483(16) Uani 0.330(5) 1 d D U P L 2
C2_32 C 0.1507(7) 0.7121(6) 0.7360(3) 0.056(2) Uani 0.330(5) 1 d D U P L 2
F1_32 F 0.2071(5) 0.7410(6) 0.7318(3) 0.083(3) Uani 0.330(5) 1 d D U P L 2
F2_32 F 0.1516(12) 0.7010(11) 0.7680(4) 0.062(3) Uani 0.330(5) 1 d D U P L 2
F3_32 F 0.1555(8) 0.6611(7) 0.7209(5) 0.059(3) Uani 0.330(5) 1 d D U P L 2
C3_32 C 0.0255(7) 0.7255(6) 0.7357(3) 0.0559(18) Uani 0.330(5) 1 d D U P L 2
F4_32 F -0.0228(9) 0.7353(8) 0.7151(4) 0.052(3) Uani 0.330(5) 1 d D U P L 2
F5_32 F 0.0280(6) 0.6674(4) 0.7379(2) 0.062(2) Uani 0.330(5) 1 d D U P L 2
F6_32 F 0.0088(7) 0.7462(7) 0.7656(3) 0.061(3) Uani 0.330(5) 1 d D U P L 2
C4_32 C 0.1015(9) 0.8135(6) 0.7301(3) 0.068(2) Uani 0.330(5) 1 d D U P L 2
F7_32 F 0.0453(7) 0.8421(5) 0.7249(4) 0.073(3) Uani 0.330(5) 1 d D U P L 2
F8_32 F 0.1134(7) 0.8223(8) 0.7627(3) 0.070(3) Uani 0.330(5) 1 d D U P L 2
F9_32 F 0.1496(9) 0.8401(10) 0.7129(5) 0.076(3) Uani 0.330(5) 1 d D U P L 2
O1_33 O 0.4922(14) 0.8188(10) 0.8588(7) 0.023(2) Uani 0.480(5) 1 d D U P J 2
C1_33 C 0.4796(6) 0.8643(6) 0.8792(3) 0.0237(11) Uani 0.480(5) 1 d D U P J 2
C2_33 C 0.4280(4) 0.8461(3) 0.90584(18) 0.0322(12) Uani 0.480(5) 1 d D U P J 2
F1_33 F 0.3675(2) 0.8486(3) 0.89324(14) 0.0402(12) Uani 0.480(5) 1 d D U P J 2
F2_33 F 0.4271(6) 0.8819(6) 0.9317(4) 0.0406(19) Uani 0.480(5) 1 d D U P J 2
F3_33 F 0.4423(7) 0.7923(5) 0.9163(5) 0.041(2) Uani 0.480(5) 1 d D U P J 2
C3_33 C 0.5445(4) 0.8820(3) 0.89676(18) 0.0343(12) Uani 0.480(5) 1 d D U P J 2
F4_33 F 0.5940(7) 0.8855(7) 0.8748(4) 0.0380(18) Uani 0.480(5) 1 d D U P J 2
F5_33 F 0.5597(3) 0.8432(3) 0.92023(14) 0.0455(13) Uani 0.480(5) 1 d D U P J 2
F6_33 F 0.5394(10) 0.9346(4) 0.9111(3) 0.047(2) Uani 0.480(5) 1 d D U P J 2
C4_33 C 0.4528(4) 0.9165(3) 0.85875(18) 0.0327(12) Uani 0.480(5) 1 d D U P J 2
F7_33 F 0.5009(3) 0.9422(2) 0.84234(14) 0.0440(13) Uani 0.480(5) 1 d D U P J 2
F8_33 F 0.4244(11) 0.9577(6) 0.8766(5) 0.043(2) Uani 0.480(5) 1 d D U P J 2
F9_33 F 0.4069(8) 0.8991(9) 0.8376(3) 0.044(2) Uani 0.480(5) 1 d D U P J 2
O1_34 O 0.9083(4) 0.7386(4) 0.93678(17) 0.0216(15) Uani 0.283(3) 1 d D U P K 2
C1_34 C 0.9120(6) 0.7480(5) 0.9699(3) 0.021(3) Uani 0.283(3) 1 d D U P K 2
C2_34 C 0.8557(6) 0.7122(5) 0.9862(3) 0.029(2) Uani 0.283(3) 1 d D U P K 2
F1_34 F 0.7979(4) 0.7380(4) 0.9817(2) 0.0357(17) Uani 0.283(3) 1 d D U P K 2
F2_34 F 0.8652(4) 0.7072(4) 1.01913(17) 0.043(2) Uani 0.283(3) 1 d D U P K 2
F3_34 F 0.8516(4) 0.6585(3) 0.97420(19) 0.0360(17) Uani 0.283(3) 1 d D U P K 2
C3_34 C 0.9786(6) 0.7272(5) 0.9832(3) 0.024(3) Uani 0.283(3) 1 d D U P K 2
F4_34 F 1.0276(5) 0.7422(7) 0.9634(3) 0.036(2) Uani 0.283(3) 1 d D U P K 2
F5_34 F 0.9815(4) 0.6694(3) 0.9861(2) 0.0395(19) Uani 0.283(3) 1 d D U P K 2
F6_34 F 0.9927(4) 0.7498(4) 1.01294(17) 0.0405(19) Uani 0.283(3) 1 d D U P K 2
C4_34 C 0.9021(6) 0.8142(4) 0.9772(3) 0.028(2) Uani 0.283(3) 1 d D U P K 2
F7_34 F 0.9578(4) 0.8434(3) 0.9713(2) 0.0405(19) Uani 0.283(3) 1 d D U P K 2
F8_34 F 0.8862(5) 0.8235(4) 1.00902(19) 0.046(2) Uani 0.283(3) 1 d D U P K 2
F9_34 F 0.8547(4) 0.8365(3) 0.9589(2) 0.0401(19) Uani 0.283(3) 1 d D U P K 2
O1_35 O 0.9807(4) 0.8153(4) 0.8968(3) 0.0236(17) Uani 0.281(3) 1 d D U P K 2
C1_35 C 1.0258(7) 0.8503(6) 0.8820(3) 0.027(2) Uani 0.281(3) 1 d D U P K 2
C2_35 C 1.0215(5) 0.9108(4) 0.8988(3) 0.0271(18) Uani 0.281(3) 1 d D U P K 2
F1_35 F 1.0488(5) 0.9094(4) 0.9286(2) 0.053(2) Uani 0.281(3) 1 d D U P K 2
F2_35 F 1.0531(4) 0.9513(3) 0.8811(2) 0.042(2) Uani 0.281(3) 1 d D U P K 2
F3_35 F 0.9595(4) 0.9280(3) 0.9021(3) 0.049(2) Uani 0.281(3) 1 d D U P K 2
C3_35 C 1.0103(7) 0.8553(6) 0.8450(3) 0.050(3) Uani 0.281(3) 1 d D U P K 2
F4_35 F 0.9931(7) 0.8048(5) 0.8320(2) 0.085(4) Uani 0.281(3) 1 d D U P K 2
F5_35 F 0.9595(7) 0.8906(7) 0.8399(3) 0.074(3) Uani 0.281(3) 1 d D U P K 2
F6_35 F 1.0619(6) 0.8765(6) 0.8283(2) 0.075(3) Uani 0.281(3) 1 d D U P K 2
C4_35 C 1.0961(6) 0.8254(6) 0.8868(4) 0.040(3) Uani 0.281(3) 1 d D U P K 2
F7_35 F 1.1082(6) 0.7833(4) 0.8655(3) 0.077(4) Uani 0.281(3) 1 d D U P K 2
F8_35 F 1.1415(4) 0.8668(4) 0.8822(3) 0.055(3) Uani 0.281(3) 1 d D U P K 2
F9_35 F 1.1006(11) 0.8057(11) 0.9170(4) 0.053(4) Uani 0.281(3) 1 d D U P K 2
O1_36 O 0.987(3) 0.679(3) 0.9010(15) 0.031(3) Uani 0.032(3) 1 d D U P K 3
C1_36 C 1.0217(19) 0.6413(17) 0.8817(10) 0.0322(19) Uani 0.032(3) 1 d D U P K 3
C2_36 C 0.975(2) 0.616(2) 0.8550(12) 0.036(2) Uani 0.032(3) 1 d D U P K 3
F1_36 F 0.968(3) 0.657(3) 0.8312(13) 0.038(4) Uani 0.032(3) 1 d D U P K 3
F2_36 F 1.003(3) 0.571(3) 0.8405(18) 0.037(4) Uani 0.032(3) 1 d D U P K 3
F3_36 F 0.916(2) 0.602(3) 0.8672(18) 0.036(4) Uani 0.032(3) 1 d D U P K 3
C3_36 C 1.051(2) 0.5917(18) 0.9025(10) 0.035(2) Uani 0.032(3) 1 d D U P K 3
F4_36 F 1.068(3) 0.610(3) 0.9326(12) 0.033(5) Uani 0.032(3) 1 d D U P K 3
F5_36 F 1.010(3) 0.547(2) 0.9073(16) 0.037(4) Uani 0.032(3) 1 d D U P K 3
F6_36 F 1.105(3) 0.568(3) 0.8898(16) 0.035(4) Uani 0.032(3) 1 d D U P K 3
C4_36 C 1.0736(19) 0.6805(17) 0.8643(10) 0.035(2) Uani 0.032(3) 1 d D U P K 3
F7_36 F 1.124(2) 0.691(3) 0.8844(14) 0.043(4) Uani 0.032(3) 1 d D U P K 3
F8_36 F 1.094(3) 0.663(3) 0.8350(12) 0.034(4) Uani 0.032(3) 1 d D U P K 3
F9_36 F 1.044(3) 0.7323(19) 0.8585(15) 0.042(4) Uani 0.032(3) 1 d D U P K 3
O1_37 O 0.8850(4) 0.7350(5) 0.8702(2) 0.0257(17) Uani 0.325(4) 1 d D U P K 2
C1_37 C 0.8209(6) 0.7437(5) 0.8618(3) 0.0281(13) Uani 0.325(4) 1 d D U P K 2
C2_37 C 0.7739(5) 0.7084(4) 0.8837(2) 0.0333(14) Uani 0.325(4) 1 d D U P K 2
F1_37 F 0.7618(6) 0.7331(6) 0.9131(3) 0.046(2) Uani 0.325(4) 1 d D U P K 2
F2_37 F 0.7168(3) 0.6997(4) 0.8687(2) 0.0441(17) Uani 0.325(4) 1 d D U P K 2
F3_37 F 0.7997(4) 0.6567(4) 0.8900(2) 0.0424(18) Uani 0.325(4) 1 d D U P K 2
C3_37 C 0.8142(4) 0.7222(5) 0.8250(2) 0.0304(14) Uani 0.325(4) 1 d D U P K 2
F4_37 F 0.8652(4) 0.7400(4) 0.80734(19) 0.0412(17) Uani 0.325(4) 1 d D U P K 2
F5_37 F 0.8093(10) 0.6643(6) 0.8240(5) 0.037(2) Uani 0.325(4) 1 d D U P K 2
F6_37 F 0.7602(3) 0.7438(4) 0.81085(16) 0.0410(17) Uani 0.325(4) 1 d D U P K 2
C4_37 C 0.8048(5) 0.8098(4) 0.8632(3) 0.0343(14) Uani 0.325(4) 1 d D U P K 2
F7_37 F 0.8328(6) 0.8386(5) 0.8385(2) 0.0376(19) Uani 0.325(4) 1 d D U P K 2
F8_37 F 0.7386(4) 0.8191(4) 0.8633(2) 0.0434(18) Uani 0.325(4) 1 d D U P K 2
F9_37 F 0.8254(4) 0.8309(4) 0.8922(2) 0.0446(18) Uani 0.325(4) 1 d D U P K 2
O1_38 O 0.0306(6) 0.8066(5) 0.3977(3) 0.0320(18) Uani 0.269(3) 1 d D U P N 2
C1_38 C -0.0062(6) 0.8525(5) 0.3882(3) 0.0389(15) Uani 0.269(3) 1 d D U P N 2
C2_38 C -0.0396(7) 0.8800(6) 0.4189(4) 0.056(2) Uani 0.269(3) 1 d D U P N 2
F1_38 F -0.0941(5) 0.8525(5) 0.4252(3) 0.060(2) Uani 0.269(3) 1 d D U P N 2
F2_38 F -0.0592(8) 0.9334(5) 0.4146(4) 0.081(3) Uani 0.269(3) 1 d D U P N 2
F3_38 F 0.0023(6) 0.8767(4) 0.4435(3) 0.060(2) Uani 0.269(3) 1 d D U P N 2
C3_38 C 0.0377(7) 0.9018(7) 0.3740(4) 0.053(2) Uani 0.269(3) 1 d D U P N 2
F4_38 F 0.0800(6) 0.8760(6) 0.3535(3) 0.070(2) Uani 0.269(3) 1 d D U P N 2
F5_38 F 0.0712(6) 0.9266(6) 0.3981(4) 0.072(3) Uani 0.269(3) 1 d D U P N 2
F6_38 F -0.0103(9) 0.9392(8) 0.3608(5) 0.063(3) Uani 0.269(3) 1 d D U P N 2
C4_38 C -0.0579(7) 0.8340(6) 0.3622(4) 0.0432(18) Uani 0.269(3) 1 d D U P N 2
F7_38 F -0.0308(6) 0.8292(6) 0.3320(3) 0.056(2) Uani 0.269(3) 1 d D U P N 2
F8_38 F -0.1061(6) 0.8726(5) 0.3582(4) 0.063(3) Uani 0.269(3) 1 d D U P N 2
F9_38 F -0.0854(5) 0.7815(5) 0.3705(3) 0.043(2) Uani 0.269(3) 1 d D U P N 2
O1_39 O -0.0126(8) 0.7320(8) 0.4516(4) 0.026(2) Uani 0.340(4) 1 d D U P N 2
C1_39 C -0.0487(6) 0.7546(5) 0.4763(3) 0.0356(15) Uani 0.340(4) 1 d D U P N 2
C2_39 C -0.0611(6) 0.7057(6) 0.5022(3) 0.0555(19) Uani 0.340(4) 1 d D U P N 2
F1_39 F -0.1120(7) 0.6731(6) 0.4906(3) 0.087(3) Uani 0.340(4) 1 d D U P N 2
F2_39 F -0.0833(11) 0.7280(10) 0.5306(5) 0.060(4) Uani 0.340(4) 1 d D U P N 2
F3_39 F 0.0004(6) 0.6790(5) 0.5104(3) 0.050(2) Uani 0.340(4) 1 d D U P N 2
C3_39 C -0.0118(6) 0.8059(5) 0.4928(3) 0.0466(19) Uani 0.340(4) 1 d D U P N 2
F4_39 F 0.0190(5) 0.8377(4) 0.4717(2) 0.064(2) Uani 0.340(4) 1 d D U P N 2
F5_39 F 0.0334(6) 0.7837(5) 0.5136(3) 0.071(3) Uani 0.340(4) 1 d D U P N 2
F6_39 F -0.0453(5) 0.8372(4) 0.5128(2) 0.066(2) Uani 0.340(4) 1 d D U P N 2
C4_39 C -0.1145(5) 0.7778(6) 0.4633(3) 0.0529(18) Uani 0.340(4) 1 d D U P N 2
F7_39 F -0.1009(6) 0.8328(5) 0.4482(3) 0.068(2) Uani 0.340(4) 1 d D U P N 2
F8_39 F -0.1589(4) 0.7907(6) 0.4852(2) 0.073(3) Uani 0.340(4) 1 d D U P N 2
F9_39 F -0.1333(7) 0.7550(7) 0.4371(3) 0.082(3) Uani 0.340(4) 1 d D U P N 2
O1_41 O 0.0189(19) 0.8132(19) 0.6507(12) 0.029(5) Uani 0.241(7) 1 d D U P L 2
C1_41 C -0.0283(10) 0.8482(8) 0.6379(4) 0.036(3) Uani 0.241(7) 1 d D U P L 2
C2_41 C -0.0961(10) 0.8191(8) 0.6409(5) 0.050(4) Uani 0.241(7) 1 d D U P L 2
F1_41 F -0.1033(8) 0.7778(7) 0.6174(5) 0.082(5) Uani 0.241(7) 1 d D U P L 2
F2_41 F -0.1465(14) 0.8564(12) 0.6380(8) 0.060(6) Uani 0.241(7) 1 d D U P L 2
F3_41 F -0.1017(7) 0.7929(7) 0.6698(5) 0.064(4) Uani 0.241(7) 1 d D U P L 2
C3_41 C -0.0290(8) 0.9066(7) 0.6571(4) 0.039(3) Uani 0.241(7) 1 d D U P L 2
F4_41 F 0.0315(6) 0.9253(5) 0.6625(5) 0.065(4) Uani 0.241(7) 1 d D U P L 2
F5_41 F -0.0540(8) 0.8992(6) 0.6869(3) 0.052(3) Uani 0.241(7) 1 d D U P L 2
F6_41 F -0.0627(7) 0.9466(6) 0.6416(4) 0.051(3) Uani 0.241(7) 1 d D U P L 2
C4_41 C -0.0130(9) 0.8606(8) 0.6012(4) 0.059(4) Uani 0.241(7) 1 d D U P L 2
F7_41 F 0.0361(8) 0.8983(8) 0.5985(4) 0.086(5) Uani 0.241(7) 1 d D U P L 2
F8_41 F -0.0647(9) 0.8814(10) 0.5846(4) 0.082(5) Uani 0.241(7) 1 d D U P L 2
F9_41 F 0.0044(9) 0.8115(8) 0.5863(2) 0.070(5) Uani 0.241(7) 1 d D U P L 2
O1_42 O 0.3824(11) 0.7605(15) 0.8396(7) 0.021(4) Uani 0.224(5) 1 d D U P J 2
C1_42 C 0.3202(8) 0.7398(7) 0.8359(4) 0.032(2) Uani 0.224(5) 1 d D U P J 2
C2_42 C 0.2858(6) 0.7384(7) 0.8702(4) 0.043(3) Uani 0.224(5) 1 d D U P J 2
F1_42 F 0.2636(6) 0.7908(5) 0.8785(4) 0.057(3) Uani 0.224(5) 1 d D U P J 2
F2_42 F 0.2339(6) 0.7033(6) 0.8706(4) 0.055(3) Uani 0.224(5) 1 d D U P J 2
F3_42 F 0.3274(9) 0.7241(9) 0.8934(4) 0.057(4) Uani 0.224(5) 1 d D U P J 2
C3_42 C 0.3234(7) 0.6781(7) 0.8216(4) 0.049(3) Uani 0.224(5) 1 d D U P J 2
F4_42 F 0.3703(8) 0.6713(8) 0.7999(5) 0.056(4) Uani 0.224(5) 1 d D U P J 2
F5_42 F 0.3412(18) 0.6372(10) 0.8432(6) 0.053(4) Uani 0.224(5) 1 d D U P J 2
F6_42 F 0.2666(5) 0.6602(6) 0.8093(4) 0.055(3) Uani 0.224(5) 1 d D U P J 2
C4_42 C 0.2793(8) 0.7786(7) 0.8130(4) 0.040(3) Uani 0.224(5) 1 d D U P J 2
F7_42 F 0.2979(7) 0.7711(7) 0.7814(3) 0.062(3) Uani 0.224(5) 1 d D U P J 2
F8_42 F 0.2155(10) 0.7648(16) 0.8143(10) 0.048(5) Uani 0.224(5) 1 d D U P J 2
F9_42 F 0.2847(13) 0.8348(8) 0.8196(6) 0.040(4) Uani 0.224(5) 1 d D U P J 2
O1_43 O 1.0062(15) 0.6947(9) 0.8918(8) 0.028(2) Uani 0.225(4) 1 d D U P K 2
C1_43 C 1.0219(7) 0.6407(7) 0.8820(3) 0.0302(14) Uani 0.225(4) 1 d D U P K 2
C2_43 C 1.0013(7) 0.5949(6) 0.9092(3) 0.0405(18) Uani 0.225(4) 1 d D U P K 2
F1_43 F 1.0471(6) 0.5992(6) 0.9334(3) 0.050(3) Uani 0.225(4) 1 d D U P K 2
F2_43 F 0.9896(7) 0.5424(5) 0.8927(4) 0.060(3) Uani 0.225(4) 1 d D U P K 2
F3_43 F 0.9390(5) 0.6090(4) 0.9188(3) 0.042(2) Uani 0.225(4) 1 d D U P K 2
C3_43 C 0.9873(7) 0.6242(6) 0.8489(3) 0.0379(17) Uani 0.225(4) 1 d D U P K 2
F4_43 F 0.9922(5) 0.6703(5) 0.8280(2) 0.0350(19) Uani 0.225(4) 1 d D U P K 2
F5_43 F 0.9245(7) 0.6083(8) 0.8576(4) 0.042(3) Uani 0.225(4) 1 d D U P K 2
F6_43 F 1.0245(7) 0.5839(5) 0.8326(3) 0.052(3) Uani 0.225(4) 1 d D U P K 2
C4_43 C 1.0984(7) 0.6361(6) 0.8772(4) 0.0380(18) Uani 0.225(4) 1 d D U P K 2
F7_43 F 1.1103(5) 0.6622(5) 0.8468(3) 0.043(2) Uani 0.225(4) 1 d D U P K 2
F8_43 F 1.1134(11) 0.5786(7) 0.8805(5) 0.048(3) Uani 0.225(4) 1 d D U P K 2
F9_43 F 1.1272(16) 0.6650(14) 0.9010(7) 0.048(4) Uani 0.225(4) 1 d D U P K 2
O1_44 O 0.0122(18) 0.6849(9) 0.3937(6) 0.035(2) Uani 0.311(4) 1 d D U P N 1
C1_44 C 0.0224(6) 0.6307(6) 0.3822(3) 0.0437(15) Uani 0.311(4) 1 d D U P N 1
C2_44 C -0.0285(6) 0.6184(5) 0.3552(3) 0.0500(18) Uani 0.311(4) 1 d D U P N 1
F1_44 F -0.0111(8) 0.6436(5) 0.3276(2) 0.063(2) Uani 0.311(4) 1 d D U P N 1
F2_44 F -0.0284(6) 0.5599(4) 0.3465(3) 0.054(2) Uani 0.311(4) 1 d D U P N 1
F3_44 F -0.0885(5) 0.6334(4) 0.3634(3) 0.053(2) Uani 0.311(4) 1 d D U P N 1
C3_44 C 0.0120(7) 0.5865(5) 0.4112(3) 0.0537(19) Uani 0.311(4) 1 d D U P N 1
F4_44 F 0.0373(8) 0.6084(6) 0.4394(3) 0.057(3) Uani 0.311(4) 1 d D U P N 1
F5_44 F -0.0528(5) 0.5772(5) 0.4152(3) 0.064(2) Uani 0.311(4) 1 d D U P N 1
F6_44 F 0.0399(6) 0.5366(4) 0.4058(3) 0.072(2) Uani 0.311(4) 1 d D U P N 1
C4_44 C 0.0934(7) 0.6249(6) 0.3669(4) 0.058(2) Uani 0.311(4) 1 d D U P N 1
F7_44 F 0.1367(5) 0.6190(5) 0.3915(3) 0.076(3) Uani 0.311(4) 1 d D U P N 1
F8_44 F 0.0987(6) 0.5779(5) 0.3487(3) 0.080(3) Uani 0.311(4) 1 d D U P N 1
F9_44 F 0.1067(7) 0.6754(5) 0.3515(3) 0.071(3) Uani 0.311(4) 1 d D U P N 1
O1_45 O 0.0124(16) 0.6810(8) 0.3968(5) 0.036(2) Uani 0.337(3) 1 d D U P N 2
C1_45 C 0.0188(6) 0.6440(5) 0.3715(3) 0.0418(15) Uani 0.337(3) 1 d D U P N 2
C2_45 C 0.0247(7) 0.5810(5) 0.3842(3) 0.0583(17) Uani 0.337(3) 1 d D U P N 2
F1_45 F -0.0331(6) 0.5614(5) 0.3945(3) 0.075(2) Uani 0.337(3) 1 d D U P N 2
F2_45 F 0.0548(8) 0.5448(5) 0.3618(3) 0.071(3) Uani 0.337(3) 1 d D U P N 2
F3_45 F 0.0674(6) 0.5787(5) 0.4097(3) 0.081(2) Uani 0.337(3) 1 d D U P N 2
C3_45 C 0.0789(6) 0.6598(6) 0.3498(3) 0.051(2) Uani 0.337(3) 1 d D U P N 2
F4_45 F 0.0826(5) 0.7176(4) 0.3451(2) 0.072(3) Uani 0.337(3) 1 d D U P N 2
F5_45 F 0.1346(4) 0.6472(6) 0.3648(3) 0.071(2) Uani 0.337(3) 1 d D U P N 2
F6_45 F 0.0775(4) 0.6348(4) 0.32014(18) 0.0500(19) Uani 0.337(3) 1 d D U P N 2
C4_45 C -0.0424(7) 0.6491(6) 0.3492(4) 0.055(2) Uani 0.337(3) 1 d D U P N 2
F7_45 F -0.0390(6) 0.6981(5) 0.3308(2) 0.072(3) Uani 0.337(3) 1 d D U P N 2
F8_45 F -0.0497(5) 0.6041(5) 0.3293(3) 0.076(2) Uani 0.337(3) 1 d D U P N 2
F9_45 F -0.0941(6) 0.6571(7) 0.3678(3) 0.074(3) Uani 0.337(3) 1 d D U P N 2
O1_46 O 0.014(3) 0.6845(15) 0.3894(16) 0.040(3) Uani 0.062(3) 1 d D U P N 3
C1_46 C 0.0203(14) 0.6263(15) 0.3880(7) 0.0486(18) Uani 0.062(3) 1 d D U P N 3
C2_46 C 0.0069(18) 0.6000(16) 0.3534(7) 0.056(2) Uani 0.062(3) 1 d D U P N 3
F1_46 F -0.056(2) 0.583(2) 0.3501(13) 0.068(4) Uani 0.062(3) 1 d D U P N 3
F2_46 F 0.042(3) 0.5496(19) 0.3523(14) 0.065(5) Uani 0.062(3) 1 d D U P N 3
F3_46 F 0.028(3) 0.6358(19) 0.3299(9) 0.058(4) Uani 0.062(3) 1 d D U P N 3
C3_46 C 0.0929(14) 0.6088(15) 0.3948(8) 0.056(2) Uani 0.062(3) 1 d D U P N 3
F4_46 F 0.1201(19) 0.6416(17) 0.4179(10) 0.062(4) Uani 0.062(3) 1 d D U P N 3
F5_46 F 0.129(2) 0.612(2) 0.3669(9) 0.059(4) Uani 0.062(3) 1 d D U P N 3
F6_46 F 0.103(2) 0.5548(14) 0.4043(11) 0.061(5) Uani 0.062(3) 1 d D U P N 3
C4_46 C -0.0291(16) 0.5986(17) 0.4126(8) 0.054(3) Uani 0.062(3) 1 d D U P N 3
F7_46 F 0.002(2) 0.588(2) 0.4407(10) 0.056(4) Uani 0.062(3) 1 d D U P N 3
F8_46 F -0.059(2) 0.552(2) 0.3998(13) 0.056(5) Uani 0.062(3) 1 d D U P N 3
F9_46 F -0.0812(19) 0.6324(19) 0.4193(12) 0.053(3) Uani 0.062(3) 1 d D U P N 3
O1_47 O 0.1149(12) 0.7647(17) 0.4233(10) 0.028(2) Uani 0.188(4) 1 d D U P N 3
C1_47 C 0.1749(9) 0.7447(7) 0.4312(4) 0.0387(16) Uani 0.188(4) 1 d D U P N 3
C2_47 C 0.1792(10) 0.7153(9) 0.4654(5) 0.049(2) Uani 0.188(4) 1 d D U P N 3
F1_47 F 0.1684(11) 0.7537(10) 0.4886(5) 0.073(3) Uani 0.188(4) 1 d D U P N 3
F2_47 F 0.2336(11) 0.6803(11) 0.4670(6) 0.065(4) Uani 0.188(4) 1 d D U P N 3
F3_47 F 0.1278(9) 0.6782(9) 0.4695(5) 0.061(4) Uani 0.188(4) 1 d D U P N 3
C3_47 C 0.1977(8) 0.6944(7) 0.4072(4) 0.048(2) Uani 0.188(4) 1 d D U P N 3
F4_47 F 0.1772(8) 0.7021(8) 0.3769(4) 0.055(3) Uani 0.188(4) 1 d D U P N 3
F5_47 F 0.1713(8) 0.6428(6) 0.4131(5) 0.063(3) Uani 0.188(4) 1 d D U P N 3
F6_47 F 0.2617(8) 0.6890(12) 0.4109(6) 0.052(3) Uani 0.188(4) 1 d D U P N 3
C4_47 C 0.2247(8) 0.7959(8) 0.4285(5) 0.050(2) Uani 0.188(4) 1 d D U P N 3
F7_47 F 0.2240(10) 0.8198(9) 0.3996(5) 0.065(3) Uani 0.188(4) 1 d D U P N 3
F8_47 F 0.2831(8) 0.7807(11) 0.4384(6) 0.064(4) Uani 0.188(4) 1 d D U P N 3
F9_47 F 0.1999(10) 0.8416(9) 0.4461(6) 0.070(4) Uani 0.188(4) 1 d D U P N 3
O1_48 O 0.0076(15) 0.8074(11) 0.4015(6) 0.032(2) Uani 0.159(4) 1 d D U P N 3
C1_48 C -0.0039(9) 0.8430(8) 0.3760(5) 0.0406(17) Uani 0.159(4) 1 d D U P N 3
C2_48 C -0.0427(10) 0.8985(8) 0.3861(5) 0.052(2) Uani 0.159(4) 1 d D U P N 3
F1_48 F -0.0138(12) 0.9354(9) 0.4072(6) 0.062(4) Uani 0.159(4) 1 d D U P N 3
F2_48 F -0.0511(12) 0.9330(9) 0.3593(5) 0.059(4) Uani 0.159(4) 1 d D U P N 3
F3_48 F -0.1001(10) 0.8823(10) 0.3980(7) 0.076(4) Uani 0.159(4) 1 d D U P N 3
C3_48 C -0.0464(9) 0.8112(9) 0.3492(5) 0.050(2) Uani 0.159(4) 1 d D U P N 3
F4_48 F -0.0151(12) 0.7706(9) 0.3321(6) 0.067(4) Uani 0.159(4) 1 d D U P N 3
F5_48 F -0.1087(8) 0.8157(11) 0.3611(6) 0.059(3) Uani 0.159(4) 1 d D U P N 3
F6_48 F -0.0616(14) 0.8453(10) 0.3243(5) 0.062(4) Uani 0.159(4) 1 d D U P N 3
C4_48 C 0.0612(9) 0.8686(8) 0.3638(5) 0.044(2) Uani 0.159(4) 1 d D U P N 3
F7_48 F 0.0934(10) 0.8296(7) 0.3473(5) 0.050(3) Uani 0.159(4) 1 d D U P N 3
F8_48 F 0.0527(9) 0.9184(8) 0.3467(5) 0.057(3) Uani 0.159(4) 1 d D U P N 3
F9_48 F 0.1011(11) 0.8831(8) 0.3894(5) 0.051(3) Uani 0.159(4) 1 d D U P N 3
O1_49 O 0.0390(5) 0.6761(5) 0.3965(3) 0.0304(18) Uani 0.291(4) 1 d D U P N 4
C1_49 C 0.0004(6) 0.6303(5) 0.3866(3) 0.0466(16) Uani 0.291(4) 1 d D U P N 4
C2_49 C 0.0427(7) 0.5913(6) 0.3641(4) 0.0585(19) Uani 0.291(4) 1 d D U P N 4
F1_49 F 0.0881(6) 0.5658(5) 0.3822(3) 0.075(2) Uani 0.291(4) 1 d D U P N 4
F2_49 F 0.0078(10) 0.5482(6) 0.3522(4) 0.081(3) Uani 0.291(4) 1 d D U P N 4
F3_49 F 0.0719(7) 0.6238(5) 0.3408(3) 0.074(3) Uani 0.291(4) 1 d D U P N 4
C3_49 C -0.0604(8) 0.6496(7) 0.3660(4) 0.062(2) Uani 0.291(4) 1 d D U P N 4
F4_49 F -0.0922(5) 0.6937(5) 0.3812(3) 0.068(3) Uani 0.291(4) 1 d D U P N 4
F5_49 F -0.0493(8) 0.6651(7) 0.3353(3) 0.075(3) Uani 0.291(4) 1 d D U P N 4
F6_49 F -0.1059(7) 0.6064(7) 0.3660(4) 0.092(4) Uani 0.291(4) 1 d D U P N 4
C4_49 C -0.0207(8) 0.5941(6) 0.4174(4) 0.051(2) Uani 0.291(4) 1 d D U P N 4
F7_49 F -0.0746(5) 0.6171(4) 0.4311(3) 0.056(2) Uani 0.291(4) 1 d D U P N 4
F8_49 F -0.0322(7) 0.5384(4) 0.4121(3) 0.062(3) Uani 0.291(4) 1 d D U P N 4
F9_49 F 0.0237(8) 0.5946(7) 0.4414(4) 0.055(3) Uani 0.291(4) 1 d D U P N 4
O1_50 O 0.002(3) 0.7997(19) 0.3946(12) 0.034(3) Uani 0.134(3) 1 d D U P P 4
C1_50 C 0.0066(9) 0.8446(10) 0.3731(6) 0.0411(17) Uani 0.134(3) 1 d D U P P 4
C2_50 C -0.0568(10) 0.8813(10) 0.3762(6) 0.050(2) Uani 0.134(3) 1 d D U P P 4
F1_50 F -0.0460(16) 0.9194(12) 0.4010(6) 0.071(4) Uani 0.134(3) 1 d D U P P 4
F2_50 F -0.0748(12) 0.9098(11) 0.3490(6) 0.061(4) Uani 0.134(3) 1 d D U P P 4
F3_50 F -0.1102(11) 0.8454(11) 0.3773(8) 0.054(4) Uani 0.134(3) 1 d D U P P 4
C3_50 C 0.0168(11) 0.8192(10) 0.3383(5) 0.049(2) Uani 0.134(3) 1 d D U P P 4
F4_50 F 0.0592(12) 0.7750(10) 0.3386(5) 0.056(4) Uani 0.134(3) 1 d D U P P 4
F5_50 F -0.0427(11) 0.8058(12) 0.3265(6) 0.064(4) Uani 0.134(3) 1 d D U P P 4
F6_50 F 0.0400(16) 0.8550(13) 0.3154(7) 0.051(4) Uani 0.134(3) 1 d D U P P 4
C4_50 C 0.0694(10) 0.8808(10) 0.3809(6) 0.049(2) Uani 0.134(3) 1 d D U P P 4
F7_50 F 0.1226(10) 0.8504(10) 0.3717(6) 0.067(4) Uani 0.134(3) 1 d D U P P 4
F8_50 F 0.0686(12) 0.9325(8) 0.3663(7) 0.060(4) Uani 0.134(3) 1 d D U P P 4
F9_50 F 0.0762(12) 0.8905(9) 0.4126(5) 0.061(4) Uani 0.134(3) 1 d D U P P 4
C1_51 C -0.3696(7) 0.4443(5) 0.7685(4) 0.037(3) Uani 0.348(12) 1 d D U P A 2
H1_51 H -0.365767 0.409083 0.780748 0.044 Uiso 0.348(12) 1 calc R U P A 2
C2_51 C -0.3519(7) 0.4522(8) 0.7356(4) 0.044(3) Uani 0.348(12) 1 d D U P A 2
H2_51 H -0.334411 0.423371 0.721203 0.053 Uiso 0.348(12) 1 calc R U P A 2
C3_51 C -0.3647(8) 0.5105(9) 0.7275(4) 0.049(3) Uani 0.348(12) 1 d D U P A 2
H3_51 H -0.356979 0.528152 0.706657 0.059 Uiso 0.348(12) 1 calc R U P A 2
C4_51 C -0.3907(7) 0.5384(6) 0.7554(5) 0.041(3) Uani 0.348(12) 1 d D U P A 2
H4_51 H -0.403717 0.578041 0.756924 0.049 Uiso 0.348(12) 1 calc R U P A 2
C5_51 C -0.3940(5) 0.4971(7) 0.7804(3) 0.026(2) Uani 0.348(12) 1 d D U P A 2
H5_51 H -0.410113 0.503772 0.802121 0.032 Uiso 0.348(12) 1 calc R U P A 2
C1_52 C -0.2200(9) 0.6068(6) 0.7120(4) 0.038(3) Uani 0.329(16) 1 d D U P A 2
C2_52 C -0.2376(9) 0.5627(8) 0.6897(4) 0.037(3) Uani 0.329(16) 1 d D U P A 2
C3_52 C -0.1982(10) 0.5124(8) 0.6957(5) 0.031(4) Uani 0.329(16) 1 d D U P A 2
C4_52 C -0.1549(12) 0.5263(8) 0.7221(6) 0.036(3) Uani 0.329(16) 1 d D U P A 2
C5_52 C -0.1675(9) 0.5842(7) 0.7320(4) 0.038(3) Uani 0.329(16) 1 d D U P A 2
C6_52 C -0.1304(12) 0.6160(12) 0.7582(5) 0.072(5) Uani 0.329(16) 1 d D U P A 2
H6A_52 H -0.093260 0.636616 0.748217 0.108 Uiso 0.329(16) 1 calc R U P A 2
H6B_52 H -0.114079 0.588041 0.774566 0.108 Uiso 0.329(16) 1 calc R U P A 2
H6C_52 H -0.159587 0.644070 0.769019 0.108 Uiso 0.329(16) 1 calc R U P A 2
C7_52 C -0.1053(12) 0.4848(11) 0.7358(7) 0.058(5) Uani 0.329(16) 1 d D U P A 2
H7A_52 H -0.068199 0.481605 0.720496 0.087 Uiso 0.329(16) 1 calc R U P A 2
H7B_52 H -0.125630 0.446388 0.738672 0.087 Uiso 0.329(16) 1 calc R U P A 2
H7C_52 H -0.089679 0.499108 0.757185 0.087 Uiso 0.329(16) 1 calc R U P A 2
C8_52 C -0.2024(15) 0.4570(10) 0.6761(7) 0.045(5) Uani 0.329(16) 1 d D U P A 2
H8A_52 H -0.248303 0.449364 0.670241 0.068 Uiso 0.329(16) 1 calc R U P A 2
H8B_52 H -0.185418 0.424535 0.689344 0.068 Uiso 0.329(16) 1 calc R U P A 2
H8C_52 H -0.176149 0.460852 0.655939 0.068 Uiso 0.329(16) 1 calc R U P A 2
C9_52 C -0.2877(12) 0.5683(12) 0.6624(6) 0.064(5) Uani 0.329(16) 1 d D U P A 2
H9A_52 H -0.265994 0.581992 0.642281 0.096 Uiso 0.329(16) 1 calc R U P A 2
H9B_52 H -0.321656 0.596199 0.669003 0.096 Uiso 0.329(16) 1 calc R U P A 2
H9C_52 H -0.307887 0.530186 0.658300 0.096 Uiso 0.329(16) 1 calc R U P A 2
C10_52 C -0.2479(12) 0.6674(6) 0.7120(7) 0.073(6) Uani 0.329(16) 1 d D U P A 2
H10A_52 H -0.213245 0.695307 0.706213 0.109 Uiso 0.329(16) 1 calc R U P A 2
H10B_52 H -0.265094 0.676562 0.733954 0.109 Uiso 0.329(16) 1 calc R U P A 2
H10C_52 H -0.283451 0.669918 0.695723 0.109 Uiso 0.329(16) 1 calc R U P A 2
C1_53 C 0.1446(5) 0.4723(6) 0.7667(3) 0.041(2) Uani 0.406(11) 1 d D U P D 2
C2_53 C 0.1876(6) 0.4968(5) 0.7900(3) 0.039(2) Uani 0.406(11) 1 d D U P D 2
C3_53 C 0.2314(8) 0.4536(7) 0.8009(4) 0.035(3) Uani 0.406(11) 1 d D U P D 2
C4_53 C 0.2176(9) 0.4015(6) 0.7840(5) 0.035(3) Uani 0.406(11) 1 d D U P D 2
C5_53 C 0.1631(6) 0.4125(6) 0.7634(3) 0.037(2) Uani 0.406(11) 1 d D U P D 2
C6_53 C 0.1287(9) 0.3661(8) 0.7435(3) 0.073(4) Uani 0.406(11) 1 d D U P D 2
H6A_53 H 0.112680 0.382991 0.722765 0.109 Uiso 0.406(11) 1 calc R U P D 2
H6B_53 H 0.091490 0.350792 0.756154 0.109 Uiso 0.406(11) 1 calc R U P D 2
H6C_53 H 0.159513 0.334459 0.738621 0.109 Uiso 0.406(11) 1 calc R U P D 2
C7_53 C 0.2525(10) 0.3447(7) 0.7904(5) 0.072(5) Uani 0.406(11) 1 d D U P D 2
H7A_53 H 0.243195 0.317365 0.772421 0.108 Uiso 0.406(11) 1 calc R U P D 2
H7B_53 H 0.237061 0.328107 0.811335 0.108 Uiso 0.406(11) 1 calc R U P D 2
H7C_53 H 0.299980 0.351553 0.791706 0.108 Uiso 0.406(11) 1 calc R U P D 2
C8_53 C 0.2830(8) 0.4631(10) 0.8270(4) 0.064(4) Uani 0.406(11) 1 d D U P D 2
H8A_53 H 0.318019 0.434191 0.824428 0.096 Uiso 0.406(11) 1 calc R U P D 2
H8B_53 H 0.263042 0.459080 0.848907 0.096 Uiso 0.406(11) 1 calc R U P D 2
H8C_53 H 0.301469 0.502368 0.824682 0.096 Uiso 0.406(11) 1 calc R U P D 2
C9_53 C 0.1859(10) 0.5604(5) 0.8014(5) 0.080(5) Uani 0.406(11) 1 d D U P D 2
H9A_53 H 0.174680 0.585632 0.782697 0.120 Uiso 0.406(11) 1 calc R U P D 2
H9B_53 H 0.229143 0.571441 0.810039 0.120 Uiso 0.406(11) 1 calc R U P D 2
H9C_53 H 0.152805 0.564970 0.818795 0.120 Uiso 0.406(11) 1 calc R U P D 2
C10_53 C 0.0862(6) 0.5004(10) 0.7501(4) 0.083(5) Uani 0.406(11) 1 d D U P D 2
H10A_53 H 0.082628 0.486041 0.727363 0.125 Uiso 0.406(11) 1 calc R U P D 2
H10B_53 H 0.092146 0.542827 0.749794 0.125 Uiso 0.406(11) 1 calc R U P D 2
H10C_53 H 0.046105 0.490738 0.762250 0.125 Uiso 0.406(11) 1 calc R U P D 2
O1_54 O 0.1145(12) 0.7662(17) 0.4252(9) 0.030(2) Uani 0.195(4) 1 d D U P N 4
C1_54 C 0.1753(10) 0.7550(8) 0.4371(4) 0.0377(16) Uani 0.195(4) 1 d D U P N 4
C2_54 C 0.2236(8) 0.7483(8) 0.4074(4) 0.050(2) Uani 0.195(4) 1 d D U P N 4
F1_54 F 0.2353(10) 0.8005(8) 0.3946(6) 0.053(3) Uani 0.195(4) 1 d D U P N 4
F2_54 F 0.2787(7) 0.7222(10) 0.4164(5) 0.073(3) Uani 0.195(4) 1 d D U P N 4
F3_54 F 0.1970(9) 0.7167(9) 0.3835(4) 0.066(3) Uani 0.195(4) 1 d D U P N 4
C3_54 C 0.1755(9) 0.6965(8) 0.4574(4) 0.042(2) Uani 0.195(4) 1 d D U P N 4
F4_54 F 0.1268(9) 0.6957(8) 0.4787(4) 0.045(3) Uani 0.195(4) 1 d D U P N 4
F5_54 F 0.1655(8) 0.6529(6) 0.4354(4) 0.043(3) Uani 0.195(4) 1 d D U P N 4
F6_54 F 0.2318(11) 0.6912(11) 0.4750(6) 0.059(4) Uani 0.195(4) 1 d D U P N 4
C4_54 C 0.1981(9) 0.8064(8) 0.4598(4) 0.050(2) Uani 0.195(4) 1 d D U P N 4
F7_54 F 0.1703(8) 0.8007(7) 0.4885(3) 0.059(3) Uani 0.195(4) 1 d D U P N 4
F8_54 F 0.2638(7) 0.8030(9) 0.4635(6) 0.078(4) Uani 0.195(4) 1 d D U P N 4
F9_54 F 0.1815(10) 0.8596(7) 0.4489(5) 0.062(3) Uani 0.195(4) 1 d D U P N 4
O1_55 O 0.505(2) 0.7438(19) 0.8080(8) 0.027(5) Uani 0.192(18) 1 d D U P J 2
C1_55 C 0.5335(12) 0.7668(9) 0.7806(5) 0.030(3) Uani 0.192(18) 1 d D U P J 2
C2_55 C 0.4811(13) 0.8035(11) 0.7622(5) 0.040(4) Uani 0.192(18) 1 d D U P J 2
F1_55 F 0.4407(16) 0.7678(12) 0.7458(7) 0.071(6) Uani 0.192(18) 1 d D U P J 2
F2_55 F 0.5074(15) 0.8384(11) 0.7398(5) 0.059(5) Uani 0.192(18) 1 d D U P J 2
F3_55 F 0.4464(14) 0.8340(13) 0.7837(6) 0.052(5) Uani 0.192(18) 1 d D U P J 2
C3_55 C 0.5918(12) 0.8051(12) 0.7905(6) 0.037(4) Uani 0.192(18) 1 d D U P J 2
F4_55 F 0.6302(14) 0.7800(15) 0.8134(7) 0.039(5) Uani 0.192(18) 1 d D U P J 2
F5_55 F 0.5797(12) 0.8567(12) 0.8039(9) 0.030(4) Uani 0.192(18) 1 d D U P J 2
F6_55 F 0.6308(12) 0.8152(11) 0.7645(6) 0.044(4) Uani 0.192(18) 1 d D U P J 2
C4_55 C 0.5600(15) 0.7176(9) 0.7582(5) 0.043(4) Uani 0.192(18) 1 d D U P J 2
F7_55 F 0.6156(14) 0.6942(10) 0.7707(6) 0.048(4) Uani 0.192(18) 1 d D U P J 2
F8_55 F 0.5719(17) 0.7364(10) 0.7275(4) 0.059(5) Uani 0.192(18) 1 d D U P J 2
F9_55 F 0.5165(16) 0.6754(10) 0.7563(7) 0.058(6) Uani 0.192(18) 1 d D U P J 2
C1_56 C 0.0703(9) 1.0232(6) 0.5106(6) 0.034(4) Uani 0.250(15) 1 d D U P B 2
H1_56 H 0.052994 1.063773 0.513068 0.041 Uiso 0.250(15) 1 calc R U P B 2
C2_56 C 0.0911(9) 0.9979(8) 0.4810(5) 0.036(4) Uani 0.250(15) 1 d D U P B 2
H2_56 H 0.094910 1.017474 0.460382 0.043 Uiso 0.250(15) 1 calc R U P B 2
C3_56 C 0.1056(13) 0.9390(8) 0.4867(5) 0.040(4) Uani 0.250(15) 1 d D U P B 2
H3_56 H 0.120348 0.911439 0.470834 0.048 Uiso 0.250(15) 1 calc R U P B 2
C4_56 C 0.094(3) 0.9289(12) 0.5204(7) 0.037(4) Uani 0.250(15) 1 d D U P B 2
H4_56 H 0.095734 0.889829 0.531317 0.045 Uiso 0.250(15) 1 calc R U P B 2
C5_56 C 0.0698(12) 0.9802(9) 0.5353(5) 0.036(3) Uani 0.250(15) 1 d D U P B 2
H5_56 H 0.048330 0.983205 0.557424 0.043 Uiso 0.250(15) 1 calc R U P B 2
O1_57 O 0.0044(17) 0.6882(9) 0.6476(9) 0.027(4) Uani 0.383(15) 1 d D U P L 2
C1_57 C -0.0076(7) 0.6327(8) 0.6374(4) 0.028(2) Uani 0.383(15) 1 d D U P L 2
C2_57 C 0.0405(6) 0.5914(4) 0.6560(3) 0.035(2) Uani 0.383(15) 1 d D U P L 2
F1_57 F 0.0212(8) 0.5818(4) 0.6869(3) 0.061(3) Uani 0.383(15) 1 d D U P L 2
F2_57 F 0.0445(6) 0.5396(3) 0.6411(3) 0.052(3) Uani 0.383(15) 1 d D U P L 2
F3_57 F 0.0997(5) 0.6145(3) 0.6570(3) 0.042(2) Uani 0.383(15) 1 d D U P L 2
C3_57 C 0.0030(8) 0.6265(9) 0.5996(4) 0.033(3) Uani 0.383(15) 1 d D U P L 2
F4_57 F -0.0238(8) 0.6701(7) 0.5836(4) 0.056(4) Uani 0.383(15) 1 d D U P L 2
F5_57 F 0.0660(5) 0.6245(5) 0.5917(3) 0.043(2) Uani 0.383(15) 1 d D U P L 2
F6_57 F -0.0242(15) 0.5780(9) 0.5877(7) 0.053(5) Uani 0.383(15) 1 d D U P L 2
C4_57 C -0.0790(7) 0.6168(7) 0.6462(4) 0.041(3) Uani 0.383(15) 1 d D U P L 2
F7_57 F -0.1227(8) 0.6404(7) 0.6255(4) 0.052(3) Uani 0.383(15) 1 d D U P L 2
F8_57 F -0.0888(8) 0.5588(6) 0.6462(5) 0.061(4) Uani 0.383(15) 1 d D U P L 2
F9_57 F -0.0938(8) 0.6355(6) 0.6762(3) 0.061(3) Uani 0.383(15) 1 d D U P L 2


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 C1_12 2.149(4) . ?
Al1 C5_12 2.153(4) . ?
Al1 C2_12 2.198(4) . ?
Al1 C4_12 2.207(4) . ?
Al1 C3_12 2.240(4) . ?
Al1 C3_4 2.325(4) . ?
Al1 Al2 2.4912(15) . ?
Al3 C3_9 2.125(10) . ?
Al3 C4_52 2.16(3) . ?
Al3 C4_9 2.165(7) . ?
Al3 C2_9 2.169(12) . ?
Al3 C3_52 2.18(2) . ?
Al3 C5_52 2.215(16) . ?
Al3 C2_52 2.236(19) . ?
Al3 C1_52 2.260(14) . ?
Al3 C1_9 2.264(12) . ?
Al3 C5_9 2.270(7) . ?
Al3 C3_51 2.342(16) . ?
Al3 C2_2 2.357(7) . ?
Al4 C4_1 2.153(4) . ?
Al4 C5_1 2.185(4) . ?
Al4 C3_1 2.207(4) . ?
Al4 C1_1 2.278(4) . ?
Al4 C5_2 2.293(8) . ?
Al4 C2_1 2.297(4) . ?
Al4 C5_51 2.343(11) . ?
Al4 C1_51 2.422(14) . ?
Al5 C2_6 2.165(4) . ?
Al5 C1_6 2.199(4) . ?
Al5 C3_6 2.206(4) . ?
Al5 C5_6 2.277(4) . ?
Al5 C4_6 2.287(4) . ?
Al5 C1_5 2.312(4) . ?
Al5 Al6 2.4916(13) . ?
Al6 C5_53 2.141(12) . ?
Al6 C1_53 2.166(10) . ?
Al6 C2_10 2.169(7) . ?
Al6 C4_53 2.18(2) . ?
Al6 C1_10 2.194(9) . ?
Al6 C3_10 2.195(8) . ?
Al6 C2_53 2.217(12) . ?
Al6 C3_53 2.243(19) . ?
Al6 C5_10 2.247(14) . ?
Al6 C4_10 2.255(16) . ?
Al6 C4_5 2.312(3) . ?
Al7 C3_11 2.164(4) . ?
Al7 C4_11 2.177(4) . ?
Al7 C2_11 2.188(4) . ?
Al7 C5_11 2.232(4) . ?
Al7 C1_11 2.253(4) . ?
Al7 C2_7 2.389(4) . ?
Al7 C3_7 2.391(4) . ?
Al7 Al8 2.4837(14) . ?
Al8 C1_8 2.161(4) . ?
Al8 C5_8 2.178(4) . ?
Al8 C2_8 2.225(4) . ?
Al8 C4_8 2.267(4) . ?
Al8 C3_8 2.301(4) . ?
Al8 C5_7 2.301(4) . ?
Al9 O1_38 1.675(10) . ?
Al9 O1_30 1.691(13) . ?
Al9 O1_31 1.700(15) . ?
Al9 O1_44 1.70(2) . ?
Al9 O1_45 1.705(18) . ?
Al9 O1_39 1.709(15) . ?
Al9 O1_47 1.72(3) . ?
Al9 O1_48 1.72(2) . ?
Al9 O1_28 1.730(17) . ?
Al9 O1_54 1.73(3) . ?
Al9 O1_25 1.739(11) . ?
Al9 O1_49 1.745(10) . ?
Al10 O1_57 1.69(2) . ?
Al10 O1_41 1.70(3) . ?
Al10 O1_32 1.71(3) . ?
Al10 O1_24 1.726(14) . ?
Al10 O1_22 1.727(3) . ?
Al10 O1_21 1.737(9) . ?
Al10 O1_23 1.745(15) . ?
Al11 O1_55 1.63(3) . ?
Al11 O1_33 1.70(2) . ?
Al11 O1_42 1.70(2) . ?
Al11 O1_13 1.729(2) . ?
Al11 O1_14 1.737(7) . ?
Al11 O1_15 1.755(7) . ?
Al11 O1_16 1.759(19) . ?
Al12 O1_35 1.699(8) . ?
Al12 O1_17 1.714(6) . ?
Al12 O1_37 1.717(10) . ?
Al12 O1_19 1.728(5) . ?
Al12 O1_20 1.735(3) . ?
Al12 O1_18 1.737(3) . ?
Al12 O1_34 1.740(7) . ?
Al12 O1_43 1.76(2) . ?
Al12 O1_36 1.80(5) . ?
Al2 C5_56 2.03(3) . ?
Al2 C4_56 2.11(5) . ?
Al2 C1_56 2.138(16) . ?
Al2 C5_3 2.206(7) . ?
Al2 C1_3 2.227(17) . ?
Al2 C4_3 2.240(5) . ?
Al2 C2_3 2.275(8) . ?
Al2 C3_3 2.290(6) . ?
Al2 C5_4 2.321(4) . ?
Al2 C2_56 2.349(14) . ?
Al2 C3_56 2.36(2) . ?
Al2 C1_4 2.415(4) . ?
C1_1 C2_1 1.400(5) . ?
C1_1 C5_1 1.410(6) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.410(5) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.399(6) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C5_1 1.408(6) . ?
C4_1 H4_1 1.0000 . ?
C5_1 H5_1 1.0000 . ?
C1_2 C5_2 1.380(11) . ?
C1_2 C2_2 1.401(10) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.408(9) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.389(10) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.423(12) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_3 C2_3 1.413(9) . ?
C1_3 C5_3 1.414(9) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.394(9) . ?
C2_3 H2_3 1.0000 . ?
C3_3 C4_3 1.411(8) . ?
C3_3 H3_3 1.0000 . ?
C4_3 C5_3 1.417(7) . ?
C4_3 H4_3 1.0000 . ?
C5_3 H5_3 1.0000 . ?
C1_4 C2_4 1.383(5) . ?
C1_4 C5_4 1.417(5) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.404(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.409(7) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.395(6) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C1_5 C5_5 1.393(7) . ?
C1_5 C2_5 1.409(7) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.387(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.418(6) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.395(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C1_6 C2_6 1.385(6) . ?
C1_6 C5_6 1.388(7) . ?
C1_6 H1_6 1.0000 . ?
C2_6 C3_6 1.400(6) . ?
C2_6 H2_6 1.0000 . ?
C3_6 C4_6 1.422(6) . ?
C3_6 H3_6 1.0000 . ?
C4_6 C5_6 1.400(7) . ?
C4_6 H4_6 1.0000 . ?
C5_6 H5_6 1.0000 . ?
C1_7 C5_7 1.405(7) . ?
C1_7 C2_7 1.420(7) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.404(6) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.363(6) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.359(7) . ?
C4_7 H4_7 0.9500 . ?
C5_7 H5_7 0.9500 . ?
C1_8 C5_8 1.395(7) . ?
C1_8 C2_8 1.413(6) . ?
C1_8 H1_8 1.0000 . ?
C2_8 C3_8 1.398(6) . ?
C2_8 H2_8 1.0000 . ?
C3_8 C4_8 1.386(7) . ?
C3_8 H3_8 1.0000 . ?
C4_8 C5_8 1.419(6) . ?
C4_8 H4_8 1.0000 . ?
C5_8 H5_8 1.0000 . ?
C1_9 C5_9 1.398(8) . ?
C1_9 C2_9 1.430(9) . ?
C1_9 C10_9 1.499(9) . ?
C2_9 C3_9 1.415(11) . ?
C2_9 C9_9 1.510(10) . ?
C3_9 C4_9 1.457(10) . ?
C3_9 C8_9 1.493(9) . ?
C4_9 C5_9 1.416(9) . ?
C4_9 C7_9 1.499(9) . ?
C5_9 C6_9 1.521(8) . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C1_10 C5_10 1.414(12) . ?
C1_10 C2_10 1.439(11) . ?
C1_10 C10_10 1.486(11) . ?
C2_10 C3_10 1.406(10) . ?
C2_10 C9_10 1.505(10) . ?
C3_10 C4_10 1.417(9) . ?
C3_10 C8_10 1.512(9) . ?
C4_10 C5_10 1.423(11) . ?
C4_10 C7_10 1.500(11) . ?
C5_10 C6_10 1.498(11) . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C5_11 1.391(7) . ?
C1_11 C2_11 1.442(7) . ?
C1_11 C10_11 1.503(6) . ?
C2_11 C3_11 1.423(7) . ?
C2_11 C9_11 1.495(7) . ?
C3_11 C4_11 1.417(6) . ?
C3_11 C8_11 1.505(6) . ?
C4_11 C5_11 1.413(5) . ?
C4_11 C7_11 1.502(6) . ?
C5_11 C6_11 1.512(7) . ?
C6_11 H6A_11 0.9800 . ?
C6_11 H6B_11 0.9800 . ?
C6_11 H6C_11 0.9800 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C1_12 C2_12 1.430(6) . ?
C1_12 C5_12 1.437(7) . ?
C1_12 C10_12 1.499(6) . ?
C2_12 C3_12 1.415(7) . ?
C2_12 C9_12 1.501(7) . ?
C3_12 C4_12 1.393(7) . ?
C3_12 C8_12 1.526(6) . ?
C4_12 C5_12 1.421(6) . ?
C4_12 C7_12 1.520(7) . ?
C5_12 C6_12 1.505(6) . ?
C6_12 H6A_12 0.9800 . ?
C6_12 H6B_12 0.9800 . ?
C6_12 H6C_12 0.9800 . ?
C7_12 H7A_12 0.9800 . ?
C7_12 H7B_12 0.9800 . ?
C7_12 H7C_12 0.9800 . ?
C8_12 H8A_12 0.9800 . ?
C8_12 H8B_12 0.9800 . ?
C8_12 H8C_12 0.9800 . ?
C9_12 H9A_12 0.9800 . ?
C9_12 H9B_12 0.9800 . ?
C9_12 H9C_12 0.9800 . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?
O1_13 C1_13 1.343(4) . ?
C1_13 C3_13 1.554(5) . ?
C1_13 C2_13 1.556(4) . ?
C1_13 C4_13 1.559(5) . ?
C2_13 F3_13 1.326(4) . ?
C2_13 F1_13 1.330(5) . ?
C2_13 F2_13 1.339(4) . ?
C3_13 F4_13 1.329(4) . ?
C3_13 F5_13 1.337(4) . ?
C3_13 F6_13 1.349(4) . ?
C4_13 F9_13 1.324(4) . ?
C4_13 F8_13 1.334(4) . ?
C4_13 F7_13 1.340(4) . ?
O1_14 C1_14 1.352(7) . ?
C1_14 C2_14 1.545(7) . ?
C1_14 C3_14 1.550(7) . ?
C1_14 C4_14 1.562(7) . ?
C2_14 F1_14 1.303(10) . ?
C2_14 F3_14 1.321(8) . ?
C2_14 F2_14 1.336(6) . ?
C3_14 F5_14 1.311(7) . ?
C3_14 F6_14 1.335(8) . ?
C3_14 F4_14 1.341(8) . ?
C4_14 F9_14 1.315(7) . ?
C4_14 F7_14 1.319(7) . ?
C4_14 F8_14 1.329(6) . ?
O1_15 C1_15 1.348(6) . ?
C1_15 C2_15 1.548(6) . ?
C1_15 C4_15 1.557(7) . ?
C1_15 C3_15 1.565(6) . ?
C2_15 F1_15 1.335(6) . ?
C2_15 F3_15 1.336(6) . ?
C2_15 F2_15 1.348(6) . ?
C3_15 F4_15 1.321(6) . ?
C3_15 F6_15 1.338(6) . ?
C3_15 F5_15 1.338(7) . ?
C4_15 F9_15 1.330(7) . ?
C4_15 F8_15 1.333(7) . ?
C4_15 F7_15 1.338(7) . ?
O1_16 C1_16 1.346(13) . ?
C1_16 C4_16 1.546(12) . ?
C1_16 C3_16 1.554(12) . ?
C1_16 C2_16 1.564(12) . ?
C2_16 F1_16 1.324(9) . ?
C2_16 F3_16 1.332(13) . ?
C2_16 F2_16 1.339(12) . ?
C3_16 F5_16 1.333(9) . ?
C3_16 F6_16 1.334(11) . ?
C3_16 F4_16 1.348(12) . ?
C4_16 F8_16 1.323(11) . ?
C4_16 F7_16 1.337(10) . ?
C4_16 F9_16 1.344(13) . ?
O1_17 C1_17 1.346(6) . ?
C1_17 C4_17 1.545(6) . ?
C1_17 C3_17 1.562(6) . ?
C1_17 C2_17 1.574(6) . ?
C2_17 F1_17 1.293(6) . ?
C2_17 F3_17 1.307(8) . ?
C2_17 F2_17 1.382(6) . ?
C3_17 F6_17 1.320(6) . ?
C3_17 F4_17 1.325(6) . ?
C3_17 F5_17 1.332(6) . ?
C4_17 F9_17 1.298(6) . ?
C4_17 F8_17 1.335(5) . ?
C4_17 F7_17 1.344(6) . ?
O1_18 C1_18 1.351(7) . ?
C1_18 C2_18 1.546(7) . ?
C1_18 C4_18 1.552(7) . ?
C1_18 C3_18 1.559(8) . ?
C2_18 F1_18 1.330(8) . ?
C2_18 F2_18 1.330(7) . ?
C2_18 F3_18 1.333(9) . ?
C3_18 F6_18 1.323(6) . ?
C3_18 F4_18 1.330(6) . ?
C3_18 F5_18 1.338(6) . ?
C4_18 F9_18 1.313(6) . ?
C4_18 F8_18 1.330(6) . ?
C4_18 F7_18 1.347(6) . ?
O1_19 C1_19 1.351(7) . ?
C1_19 C4_19 1.544(8) . ?
C1_19 C2_19 1.548(8) . ?
C1_19 C3_19 1.549(8) . ?
C2_19 F3_19 1.326(6) . ?
C2_19 F2_19 1.329(5) . ?
C2_19 F1_19 1.338(10) . ?
C3_19 F5_19 1.315(10) . ?
C3_19 F4_19 1.330(7) . ?
C3_19 F6_19 1.338(7) . ?
C4_19 F9_19 1.316(9) . ?
C4_19 F8_19 1.340(7) . ?
C4_19 F7_19 1.360(10) . ?
O1_20 C1_20 1.357(7) . ?
C1_20 C3_20 1.548(7) . ?
C1_20 C2_20 1.554(8) . ?
C1_20 C4_20 1.561(8) . ?
C2_20 F3_20 1.325(7) . ?
C2_20 F1_20 1.332(6) . ?
C2_20 F2_20 1.339(7) . ?
C3_20 F5_20 1.330(6) . ?
C3_20 F6_20 1.339(6) . ?
C3_20 F4_20 1.344(6) . ?
C4_20 F7_20 1.319(6) . ?
C4_20 F9_20 1.335(6) . ?
C4_20 F8_20 1.343(5) . ?
O1_21 C1_21 1.355(7) . ?
C1_21 C3_21 1.545(7) . ?
C1_21 C2_21 1.555(7) . ?
C1_21 C4_21 1.563(7) . ?
C2_21 F3_21 1.325(8) . ?
C2_21 F2_21 1.329(7) . ?
C2_21 F1_21 1.335(8) . ?
C3_21 F4_21 1.326(5) . ?
C3_21 F6_21 1.328(5) . ?
C3_21 F5_21 1.336(6) . ?
C4_21 F9_21 1.314(7) . ?
C4_21 F8_21 1.326(7) . ?
C4_21 F7_21 1.337(7) . ?
O1_22 C1_22 1.347(4) . ?
C1_22 C3_22 1.539(5) . ?
C1_22 C2_22 1.548(6) . ?
C1_22 C4_22 1.550(6) . ?
C2_22 F3_22 1.325(7) . ?
C2_22 F1_22 1.331(7) . ?
C2_22 F2_22 1.342(5) . ?
C3_22 F5_22 1.329(6) . ?
C3_22 F4_22 1.330(6) . ?
C3_22 F6_22 1.335(6) . ?
C4_22 F9_22 1.314(5) . ?
C4_22 F8_22 1.327(5) . ?
C4_22 F7_22 1.342(6) . ?
O1_23 C1_23 1.352(10) . ?
C1_23 C2_23 1.543(9) . ?
C1_23 C4_23 1.555(10) . ?
C1_23 C3_23 1.563(10) . ?
C2_23 F3_23 1.323(8) . ?
C2_23 F1_23 1.342(9) . ?
C2_23 F2_23 1.344(9) . ?
C3_23 F4_23 1.318(9) . ?
C3_23 F5_23 1.338(10) . ?
C3_23 F6_23 1.343(9) . ?
C4_23 F9_23 1.325(9) . ?
C4_23 F7_23 1.328(10) . ?
C4_23 F8_23 1.331(8) . ?
O1_24 C1_24 1.348(10) . ?
C1_24 C2_24 1.546(12) . ?
C1_24 C3_24 1.553(9) . ?
C1_24 C4_24 1.566(10) . ?
C2_24 F3_24 1.289(12) . ?
C2_24 F1_24 1.313(10) . ?
C2_24 F2_24 1.353(8) . ?
C3_24 F4_24 1.314(11) . ?
C3_24 F5_24 1.325(9) . ?
C3_24 F6_24 1.348(10) . ?
C4_24 F7_24 1.311(12) . ?
C4_24 F8_24 1.314(10) . ?
C4_24 F9_24 1.341(9) . ?
O1_25 C1_25 1.318(10) . ?
C1_25 C3_25 1.534(12) . ?
C1_25 C4_25 1.548(12) . ?
C1_25 C2_25 1.569(11) . ?
C2_25 F3_25 1.310(10) . ?
C2_25 F1_25 1.326(10) . ?
C2_25 F2_25 1.346(10) . ?
C3_25 F4_25 1.337(12) . ?
C3_25 F5_25 1.343(12) . ?
C3_25 F6_25 1.372(13) . ?
C4_25 F8_25 1.253(12) . ?
C4_25 F7_25 1.349(12) . ?
C4_25 F9_25 1.419(13) . ?
O1_28 C1_28 1.334(16) . ?
C1_28 C2_28 1.534(15) . ?
C1_28 C3_28 1.568(14) . ?
C1_28 C4_28 1.570(15) . ?
C2_28 F2_28 1.333(13) . ?
C2_28 F3_28 1.337(14) . ?
C2_28 F1_28 1.386(15) . ?
C3_28 F5_28 1.323(14) . ?
C3_28 F4_28 1.342(15) . ?
C3_28 F6_28 1.348(16) . ?
C4_28 F8_28 1.258(15) . ?
C4_28 F9_28 1.322(15) . ?
C4_28 F7_28 1.355(15) . ?
O1_27 C1_27 1.345(15) . ?
C1_27 C2_27 1.537(15) . ?
C1_27 C3_27 1.547(15) . ?
C1_27 C4_27 1.597(15) . ?
C2_27 F2_27 1.331(13) . ?
C2_27 F1_27 1.333(14) . ?
C2_27 F3_27 1.357(14) . ?
C3_27 F6_27 1.280(14) . ?
C3_27 F4_27 1.340(14) . ?
C3_27 F5_27 1.364(15) . ?
C4_27 F9_27 1.269(14) . ?
C4_27 F7_27 1.302(15) . ?
C4_27 F8_27 1.343(14) . ?
O1_30 C1_30 1.341(14) . ?
C1_30 C4_30 1.517(14) . ?
C1_30 C3_30 1.567(15) . ?
C1_30 C2_30 1.573(14) . ?
C2_30 F3_30 1.237(14) . ?
C2_30 F2_30 1.239(13) . ?
C2_30 F1_30 1.414(16) . ?
C3_30 F4_30 1.309(15) . ?
C3_30 F5_30 1.316(15) . ?
C3_30 F6_30 1.338(14) . ?
C4_30 F8_30 1.290(13) . ?
C4_30 F9_30 1.310(13) . ?
C4_30 F7_30 1.372(15) . ?
O1_31 C1_31 1.335(15) . ?
C1_31 C4_31 1.534(13) . ?
C1_31 C3_31 1.562(13) . ?
C1_31 C2_31 1.592(14) . ?
C2_31 F3_31 1.296(14) . ?
C2_31 F1_31 1.316(13) . ?
C2_31 F2_31 1.352(13) . ?
C3_31 F6_31 1.298(14) . ?
C3_31 F4_31 1.311(15) . ?
C3_31 F5_31 1.347(14) . ?
F5_31 F9_46 1.12(5) . ?
C4_31 F8_31 1.324(15) . ?
C4_31 F9_31 1.324(13) . ?
C4_31 F7_31 1.363(14) . ?
O1_32 C1_32 1.374(17) . ?
C1_32 C4_32 1.535(15) . ?
C1_32 C2_32 1.553(15) . ?
C1_32 C3_32 1.554(15) . ?
C2_32 F2_32 1.318(15) . ?
C2_32 F3_32 1.325(15) . ?
C2_32 F1_32 1.336(15) . ?
C3_32 F4_32 1.309(15) . ?
C3_32 F5_32 1.338(14) . ?
C3_32 F6_32 1.344(14) . ?
C4_32 F7_32 1.335(16) . ?
C4_32 F9_32 1.348(17) . ?
C4_32 F8_32 1.356(14) . ?
O1_33 C1_33 1.358(14) . ?
C1_33 C3_33 1.553(13) . ?
C1_33 C4_33 1.556(13) . ?
C1_33 C2_33 1.562(12) . ?
C2_33 F2_33 1.332(11) . ?
C2_33 F1_33 1.335(9) . ?
C2_33 F3_33 1.337(13) . ?
C3_33 F5_33 1.340(9) . ?
C3_33 F6_33 1.341(11) . ?
C3_33 F4_33 1.346(13) . ?
C4_33 F8_33 1.321(13) . ?
C4_33 F7_33 1.322(9) . ?
C4_33 F9_33 1.329(13) . ?
O1_34 C1_34 1.363(13) . ?
C1_34 C3_34 1.534(13) . ?
C1_34 C2_34 1.555(14) . ?
C1_34 C4_34 1.560(13) . ?
C2_34 F3_34 1.327(12) . ?
C2_34 F1_34 1.330(12) . ?
C2_34 F2_34 1.353(12) . ?
C3_34 F4_34 1.325(14) . ?
C3_34 F5_34 1.331(13) . ?
C3_34 F6_34 1.344(13) . ?
C4_34 F9_34 1.320(12) . ?
C4_34 F7_34 1.339(12) . ?
C4_34 F8_34 1.345(12) . ?
O1_35 C1_35 1.360(15) . ?
C1_35 C3_35 1.538(15) . ?
C1_35 C2_35 1.548(14) . ?
C1_35 C4_35 1.552(15) . ?
C2_35 F1_35 1.328(12) . ?
C2_35 F3_35 1.328(12) . ?
C2_35 F2_35 1.338(12) . ?
C3_35 F4_35 1.319(14) . ?
C3_35 F5_35 1.330(16) . ?
C3_35 F6_35 1.340(13) . ?
C4_35 F9_35 1.309(16) . ?
C4_35 F7_35 1.317(15) . ?
C4_35 F8_35 1.337(14) . ?
O1_36 C1_36 1.36(2) . ?
C1_36 C3_36 1.538(18) . ?
C1_36 C2_36 1.555(19) . ?
C1_36 C4_36 1.555(19) . ?
C2_36 F3_36 1.33(2) . ?
C2_36 F2_36 1.33(2) . ?
C2_36 F1_36 1.34(2) . ?
C3_36 F6_36 1.33(2) . ?
C3_36 F4_36 1.33(2) . ?
C3_36 F5_36 1.34(2) . ?
C4_36 F8_36 1.32(2) . ?
C4_36 F7_36 1.33(2) . ?
C4_36 F9_36 1.35(2) . ?
O1_37 C1_37 1.362(13) . ?
C1_37 C2_37 1.536(13) . ?
C1_37 C4_37 1.553(13) . ?
C1_37 C3_37 1.576(13) . ?
C2_37 F3_37 1.321(11) . ?
C2_37 F2_37 1.326(11) . ?
C2_37 F1_37 1.344(13) . ?
C3_37 F4_37 1.325(11) . ?
C3_37 F5_37 1.333(13) . ?
C3_37 F6_37 1.335(10) . ?
C4_37 F7_37 1.326(13) . ?
C4_37 F9_37 1.338(12) . ?
C4_37 F8_37 1.362(11) . ?
O1_38 C1_38 1.349(13) . ?
C1_38 C4_38 1.547(15) . ?
C1_38 C3_38 1.551(15) . ?
C1_38 C2_38 1.553(15) . ?
C2_38 F2_38 1.300(15) . ?
C2_38 F1_38 1.301(16) . ?
C2_38 F3_38 1.312(15) . ?
F1_38 F7_39 1.048(15) . ?
F3_38 F4_39 1.491(14) . ?
C3_38 F5_38 1.318(16) . ?
C3_38 F4_38 1.334(16) . ?
C3_38 F6_38 1.407(16) . ?
C4_38 F8_38 1.331(14) . ?
C4_38 F7_38 1.348(15) . ?
C4_38 F9_38 1.371(15) . ?
O1_39 C1_39 1.346(15) . ?
C1_39 C4_39 1.535(14) . ?
C1_39 C3_39 1.549(14) . ?
C1_39 C2_39 1.557(14) . ?
C2_39 F2_39 1.337(16) . ?
C2_39 F1_39 1.360(15) . ?
C2_39 F3_39 1.432(14) . ?
C3_39 F6_39 1.279(12) . ?
C3_39 F4_39 1.287(14) . ?
C3_39 F5_39 1.345(14) . ?
C4_39 F9_39 1.242(14) . ?
C4_39 F8_39 1.302(12) . ?
C4_39 F7_39 1.429(15) . ?
O1_41 C1_41 1.356(18) . ?
C1_41 C2_41 1.538(17) . ?
C1_41 C4_41 1.545(16) . ?
C1_41 C3_41 1.549(17) . ?
C2_41 F3_41 1.323(17) . ?
C2_41 F2_41 1.341(17) . ?
C2_41 F1_41 1.350(17) . ?
C3_41 F6_41 1.308(15) . ?
C3_41 F4_41 1.321(16) . ?
C3_41 F5_41 1.322(15) . ?
C4_41 F9_41 1.325(16) . ?
C4_41 F7_41 1.325(17) . ?
C4_41 F8_41 1.336(16) . ?
O1_42 C1_42 1.362(17) . ?
C1_42 C3_42 1.530(16) . ?
C1_42 C4_42 1.533(16) . ?
C1_42 C2_42 1.556(15) . ?
C2_42 F3_42 1.306(16) . ?
C2_42 F1_42 1.327(16) . ?
C2_42 F2_42 1.329(14) . ?
C3_42 F4_42 1.307(16) . ?
C3_42 F6_42 1.324(14) . ?
C3_42 F5_42 1.332(18) . ?
C4_42 F9_42 1.322(17) . ?
C4_42 F8_42 1.337(18) . ?
C4_42 F7_42 1.345(17) . ?
O1_43 C1_43 1.339(18) . ?
C1_43 C3_43 1.559(15) . ?
C1_43 C4_43 1.571(15) . ?
C1_43 C2_43 1.580(15) . ?
C2_43 F1_43 1.356(15) . ?
C2_43 F3_43 1.364(14) . ?
C2_43 F2_43 1.398(15) . ?
C3_43 F4_43 1.359(15) . ?
C3_43 F6_43 1.368(14) . ?
C3_43 F5_43 1.374(16) . ?
C4_43 F9_43 1.309(17) . ?
C4_43 F8_43 1.360(16) . ?
C4_43 F7_43 1.391(15) . ?
O1_44 C1_44 1.343(16) . ?
C1_44 C2_44 1.533(14) . ?
C1_44 C3_44 1.566(14) . ?
C1_44 C4_44 1.578(15) . ?
C2_44 F1_44 1.308(14) . ?
C2_44 F3_44 1.312(14) . ?
C2_44 F2_44 1.388(13) . ?
C3_44 F6_44 1.296(14) . ?
C3_44 F5_44 1.345(15) . ?
C3_44 F4_44 1.353(15) . ?
C4_44 F8_44 1.312(14) . ?
C4_44 F7_44 1.336(15) . ?
C4_44 F9_44 1.345(15) . ?
O1_45 C1_45 1.336(15) . ?
C1_45 C2_45 1.540(14) . ?
C1_45 C4_45 1.543(15) . ?
C1_45 C3_45 1.549(14) . ?
C2_45 F1_45 1.327(14) . ?
C2_45 F3_45 1.351(14) . ?
C2_45 F2_45 1.374(13) . ?
C3_45 F5_45 1.318(14) . ?
C3_45 F6_45 1.332(12) . ?
C3_45 F4_45 1.341(14) . ?
C4_45 F9_45 1.306(15) . ?
C4_45 F8_45 1.319(14) . ?
C4_45 F7_45 1.350(15) . ?
O1_46 C1_46 1.34(2) . ?
C1_46 C4_46 1.549(18) . ?
C1_46 C2_46 1.552(18) . ?
C1_46 C3_46 1.555(18) . ?
C2_46 F3_46 1.329(19) . ?
C2_46 F1_46 1.33(2) . ?
C2_46 F2_46 1.36(2) . ?
C3_46 F6_46 1.31(2) . ?
C3_46 F4_46 1.32(2) . ?
C3_46 F5_46 1.35(2) . ?
F4_46 F5_47 1.06(4) . ?
C4_46 F7_46 1.32(2) . ?
C4_46 F8_46 1.33(2) . ?
C4_46 F9_46 1.34(2) . ?
O1_47 C1_47 1.343(18) . ?
C1_47 C2_47 1.546(17) . ?
C1_47 C4_47 1.555(16) . ?
C1_47 C3_47 1.579(17) . ?
C2_47 F1_47 1.307(18) . ?
C2_47 F3_47 1.357(18) . ?
C2_47 F2_47 1.368(18) . ?
C3_47 F4_47 1.309(17) . ?
C3_47 F6_47 1.318(16) . ?
C3_47 F5_47 1.322(17) . ?
C4_47 F7_47 1.293(17) . ?
C4_47 F8_47 1.303(17) . ?
C4_47 F9_47 1.363(18) . ?
O1_48 C1_48 1.336(18) . ?
C1_48 C4_48 1.530(17) . ?
C1_48 C2_48 1.550(17) . ?
C1_48 C3_48 1.569(17) . ?
C2_48 F3_48 1.317(18) . ?
C2_48 F1_48 1.341(18) . ?
C2_48 F2_48 1.352(18) . ?
C3_48 F6_48 1.315(18) . ?
C3_48 F4_48 1.325(17) . ?
C3_48 F5_48 1.360(17) . ?
C4_48 F7_48 1.296(18) . ?
C4_48 F8_48 1.350(17) . ?
C4_48 F9_48 1.356(18) . ?
O1_49 C1_49 1.372(14) . ?
C1_49 C2_49 1.541(15) . ?
C1_49 C3_49 1.558(16) . ?
C1_49 C4_49 1.560(15) . ?
C2_49 F2_49 1.310(14) . ?
C2_49 F1_49 1.314(16) . ?
C2_49 F3_49 1.342(15) . ?
C3_49 F5_49 1.311(16) . ?
C3_49 F4_49 1.351(17) . ?
C3_49 F6_49 1.357(16) . ?
C4_49 F8_49 1.318(14) . ?
C4_49 F9_49 1.325(16) . ?
C4_49 F7_49 1.338(15) . ?
O1_50 C1_50 1.353(19) . ?
C1_50 C3_50 1.541(18) . ?
C1_50 C2_50 1.546(17) . ?
C1_50 C4_50 1.557(18) . ?
C2_50 F2_50 1.331(18) . ?
C2_50 F1_50 1.348(18) . ?
C2_50 F3_50 1.364(18) . ?
C3_50 F6_50 1.326(19) . ?
C3_50 F4_50 1.331(18) . ?
C3_50 F5_50 1.339(19) . ?
C4_50 F9_50 1.309(19) . ?
C4_50 F8_50 1.326(18) . ?
C4_50 F7_50 1.342(18) . ?
C1_51 C2_51 1.396(15) . ?
C1_51 C5_51 1.396(13) . ?
C1_51 H1_51 0.9500 . ?
C2_51 C3_51 1.401(16) . ?
C2_51 H2_51 0.9500 . ?
C3_51 C4_51 1.403(16) . ?
C3_51 H3_51 0.9500 . ?
C4_51 C5_51 1.388(14) . ?
C4_51 H4_51 0.9500 . ?
C5_51 H5_51 0.9500 . ?
C1_52 C2_52 1.401(15) . ?
C1_52 C5_52 1.438(14) . ?
C1_52 C10_52 1.503(14) . ?
C2_52 C3_52 1.426(15) . ?
C2_52 C9_52 1.509(16) . ?
C3_52 C4_52 1.421(17) . ?
C3_52 C8_52 1.502(16) . ?
C4_52 C5_52 1.411(15) . ?
C4_52 C7_52 1.494(15) . ?
C5_52 C6_52 1.492(15) . ?
C6_52 H6A_52 0.9800 . ?
C6_52 H6B_52 0.9800 . ?
C6_52 H6C_52 0.9800 . ?
C7_52 H7A_52 0.9800 . ?
C7_52 H7B_52 0.9800 . ?
C7_52 H7C_52 0.9800 . ?
C8_52 H8A_52 0.9800 . ?
C8_52 H8B_52 0.9800 . ?
C8_52 H8C_52 0.9800 . ?
C9_52 H9A_52 0.9800 . ?
C9_52 H9B_52 0.9800 . ?
C9_52 H9C_52 0.9800 . ?
C10_52 H10A_52 0.9800 . ?
C10_52 H10B_52 0.9800 . ?
C10_52 H10C_52 0.9800 . ?
C1_53 C2_53 1.403(13) . ?
C1_53 C5_53 1.429(13) . ?
C1_53 C10_53 1.511(13) . ?
C2_53 C3_53 1.405(14) . ?
C2_53 C9_53 1.532(13) . ?
C3_53 C4_53 1.404(15) . ?
C3_53 C8_53 1.508(15) . ?
C4_53 C5_53 1.411(14) . ?
C4_53 C7_53 1.508(14) . ?
C5_53 C6_53 1.507(13) . ?
C6_53 H6A_53 0.9800 . ?
C6_53 H6B_53 0.9800 . ?
C6_53 H6C_53 0.9800 . ?
C7_53 H7A_53 0.9800 . ?
C7_53 H7B_53 0.9800 . ?
C7_53 H7C_53 0.9800 . ?
C8_53 H8A_53 0.9800 . ?
C8_53 H8B_53 0.9800 . ?
C8_53 H8C_53 0.9800 . ?
C9_53 H9A_53 0.9800 . ?
C9_53 H9B_53 0.9800 . ?
C9_53 H9C_53 0.9800 . ?
C10_53 H10A_53 0.9800 . ?
C10_53 H10B_53 0.9800 . ?
C10_53 H10C_53 0.9800 . ?
O1_54 C1_54 1.351(18) . ?
C1_54 C2_54 1.560(17) . ?
C1_54 C4_54 1.568(17) . ?
C1_54 C3_54 1.574(17) . ?
C2_54 F2_54 1.323(17) . ?
C2_54 F3_54 1.325(17) . ?
C2_54 F1_54 1.327(17) . ?
C3_54 F4_54 1.316(17) . ?
C3_54 F5_54 1.354(17) . ?
C3_54 F6_54 1.356(17) . ?
C4_54 F7_54 1.299(17) . ?
C4_54 F9_54 1.341(17) . ?
C4_54 F8_54 1.348(17) . ?
O1_55 C1_55 1.357(18) . ?
C1_55 C3_55 1.531(17) . ?
C1_55 C4_55 1.546(17) . ?
C1_55 C2_55 1.551(17) . ?
C2_55 F3_55 1.322(17) . ?
C2_55 F2_55 1.326(17) . ?
C2_55 F1_55 1.337(18) . ?
C3_55 F5_55 1.325(19) . ?
C3_55 F6_55 1.340(19) . ?
C3_55 F4_55 1.343(18) . ?
C4_55 F9_55 1.315(18) . ?
C4_55 F8_55 1.337(17) . ?
C4_55 F7_55 1.350(17) . ?
C1_56 C2_56 1.398(17) . ?
C1_56 C5_56 1.406(17) . ?
C1_56 H1_56 1.0000 . ?
C2_56 C3_56 1.402(16) . ?
C2_56 H2_56 0.9500 . ?
C3_56 C4_56 1.407(19) . ?
C3_56 H3_56 0.9500 . ?
C4_56 C5_56 1.411(19) . ?
C4_56 H4_56 1.0000 . ?
C5_56 H5_56 1.0000 . ?
O1_57 C1_57 1.360(16) . ?
C1_57 C4_57 1.542(14) . ?
C1_57 C3_57 1.553(14) . ?
C1_57 C2_57 1.558(14) . ?
C2_57 F3_57 1.317(12) . ?
C2_57 F1_57 1.329(12) . ?
C2_57 F2_57 1.335(11) . ?
C3_57 F4_57 1.311(14) . ?
C3_57 F5_57 1.321(15) . ?
C3_57 F6_57 1.331(17) . ?
C4_57 F9_57 1.322(15) . ?
C4_57 F7_57 1.337(14) . ?
C4_57 F8_57 1.345(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_12 Al1 C5_12 39.04(18) . . ?
C1_12 Al1 C2_12 38.38(15) . . ?
C5_12 Al1 C2_12 64.00(16) . . ?
C1_12 Al1 C4_12 63.91(18) . . ?
C5_12 Al1 C4_12 38.01(17) . . ?
C2_12 Al1 C4_12 62.52(18) . . ?
C1_12 Al1 C3_12 63.12(16) . . ?
C5_12 Al1 C3_12 62.63(16) . . ?
C2_12 Al1 C3_12 37.18(17) . . ?
C4_12 Al1 C3_12 36.49(17) . . ?
C1_12 Al1 C3_4 96.00(15) . . ?
C5_12 Al1 C3_4 99.14(16) . . ?
C2_12 Al1 C3_4 126.87(17) . . ?
C4_12 Al1 C3_4 132.68(18) . . ?
C3_12 Al1 C3_4 158.77(16) . . ?
C1_12 Al1 Al2 162.80(15) . . ?
C5_12 Al1 Al2 157.19(15) . . ?
C2_12 Al1 Al2 128.94(12) . . ?
C4_12 Al1 Al2 125.45(14) . . ?
C3_12 Al1 Al2 114.44(13) . . ?
C3_4 Al1 Al2 86.61(11) . . ?
C3_9 Al3 C4_9 39.7(3) . . ?
C3_9 Al3 C2_9 38.5(3) . . ?
C4_9 Al3 C2_9 64.6(3) . . ?
C4_52 Al3 C3_52 38.3(6) . . ?
C4_52 Al3 C5_52 37.6(5) . . ?
C3_52 Al3 C5_52 63.0(6) . . ?
C4_52 Al3 C2_52 62.8(7) . . ?
C3_52 Al3 C2_52 37.7(5) . . ?
C5_52 Al3 C2_52 61.7(5) . . ?
C4_52 Al3 C1_52 63.0(6) . . ?
C3_52 Al3 C1_52 62.6(6) . . ?
C5_52 Al3 C1_52 37.5(4) . . ?
C2_52 Al3 C1_52 36.3(4) . . ?
C3_9 Al3 C1_9 63.2(3) . . ?
C4_9 Al3 C1_9 62.5(3) . . ?
C2_9 Al3 C1_9 37.6(3) . . ?
C3_9 Al3 C5_9 63.1(3) . . ?
C4_9 Al3 C5_9 37.1(2) . . ?
C2_9 Al3 C5_9 62.0(3) . . ?
C1_9 Al3 C5_9 35.9(2) . . ?
C4_52 Al3 C3_51 144.8(7) . . ?
C3_52 Al3 C3_51 106.6(7) . . ?
C5_52 Al3 C3_51 146.0(6) . . ?
C2_52 Al3 C3_51 89.9(6) . . ?
C1_52 Al3 C3_51 108.5(6) . . ?
C3_9 Al3 C2_2 99.6(3) . . ?
C4_9 Al3 C2_2 132.2(4) . . ?
C2_9 Al3 C2_2 100.2(3) . . ?
C1_9 Al3 C2_2 131.5(3) . . ?
C5_9 Al3 C2_2 161.3(3) . . ?
C4_1 Al4 C5_1 37.86(17) . . ?
C4_1 Al4 C3_1 37.39(17) . . ?
C5_1 Al4 C3_1 62.35(17) . . ?
C4_1 Al4 C1_1 61.80(15) . . ?
C5_1 Al4 C1_1 36.77(15) . . ?
C3_1 Al4 C1_1 61.03(14) . . ?
C4_1 Al4 C5_2 96.0(2) . . ?
C5_1 Al4 C5_2 104.2(3) . . ?
C3_1 Al4 C5_2 122.4(3) . . ?
C1_1 Al4 C5_2 138.7(3) . . ?
C4_1 Al4 C2_1 61.21(15) . . ?
C5_1 Al4 C2_1 60.79(16) . . ?
C3_1 Al4 C2_1 36.42(14) . . ?
C1_1 Al4 C2_1 35.63(13) . . ?
C5_2 Al4 C2_1 156.9(2) . . ?
C5_51 Al4 C1_51 34.0(3) . . ?
C4_1 Al4 Al3 171.98(15) . . ?
C5_1 Al4 Al3 146.96(13) . . ?
C3_1 Al4 Al3 134.84(14) . . ?
C1_1 Al4 Al3 118.41(11) . . ?
C5_2 Al4 Al3 88.4(2) . . ?
C2_1 Al4 Al3 113.78(11) . . ?
C5_51 Al4 Al3 87.7(3) . . ?
C1_51 Al4 Al3 82.6(4) . . ?
C2_6 Al5 C1_6 36.99(17) . . ?
C2_6 Al5 C3_6 37.36(17) . . ?
C1_6 Al5 C3_6 61.81(16) . . ?
C2_6 Al5 C5_6 60.76(16) . . ?
C1_6 Al5 C5_6 36.08(18) . . ?
C3_6 Al5 C5_6 60.83(16) . . ?
C2_6 Al5 C4_6 61.27(16) . . ?
C1_6 Al5 C4_6 60.58(17) . . ?
C3_6 Al5 C4_6 36.84(16) . . ?
C5_6 Al5 C4_6 35.72(18) . . ?
C2_6 Al5 C1_5 95.39(15) . . ?
C1_6 Al5 C1_5 114.66(19) . . ?
C3_6 Al5 C1_5 111.41(16) . . ?
C5_6 Al5 C1_5 150.73(19) . . ?
C4_6 Al5 C1_5 148.02(18) . . ?
C2_6 Al5 Al6 177.49(12) . . ?
C1_6 Al5 Al6 141.49(14) . . ?
C3_6 Al5 Al6 141.42(13) . . ?
C5_6 Al5 Al6 116.83(12) . . ?
C4_6 Al5 Al6 116.43(11) . . ?
C1_5 Al5 Al6 87.13(11) . . ?
C5_53 Al6 C1_53 38.7(4) . . ?
C5_53 Al6 C4_53 38.1(4) . . ?
C1_53 Al6 C4_53 64.1(5) . . ?
C2_10 Al6 C1_10 38.5(3) . . ?
C2_10 Al6 C3_10 37.6(3) . . ?
C1_10 Al6 C3_10 63.3(3) . . ?
C5_53 Al6 C2_53 62.8(4) . . ?
C1_53 Al6 C2_53 37.3(4) . . ?
C4_53 Al6 C2_53 62.5(5) . . ?
C5_53 Al6 C3_53 62.1(5) . . ?
C1_53 Al6 C3_53 62.3(5) . . ?
C4_53 Al6 C3_53 37.0(4) . . ?
C2_53 Al6 C3_53 36.7(4) . . ?
C2_10 Al6 C5_10 62.7(3) . . ?
C1_10 Al6 C5_10 37.1(3) . . ?
C3_10 Al6 C5_10 62.2(3) . . ?
C2_10 Al6 C4_10 62.3(4) . . ?
C1_10 Al6 C4_10 62.3(4) . . ?
C3_10 Al6 C4_10 37.1(3) . . ?
C5_10 Al6 C4_10 36.8(3) . . ?
C2_10 Al6 C4_5 95.3(2) . . ?
C1_10 Al6 C4_5 122.8(3) . . ?
C3_10 Al6 C4_5 102.8(2) . . ?
C5_10 Al6 C4_5 157.8(3) . . ?
C4_10 Al6 C4_5 137.1(3) . . ?
C5_53 Al6 Al5 162.4(4) . . ?
C1_53 Al6 Al5 155.4(4) . . ?
C2_10 Al6 Al5 173.8(3) . . ?
C4_53 Al6 Al5 126.5(4) . . ?
C1_10 Al6 Al5 136.0(3) . . ?
C3_10 Al6 Al5 147.4(2) . . ?
C2_53 Al6 Al5 122.8(3) . . ?
C3_53 Al6 Al5 111.2(4) . . ?
C5_10 Al6 Al5 114.8(3) . . ?
C4_10 Al6 Al5 119.5(3) . . ?
C4_5 Al6 Al5 86.85(10) . . ?
C3_11 Al7 C4_11 38.09(15) . . ?
C3_11 Al7 C2_11 38.17(18) . . ?
C4_11 Al7 C2_11 63.52(16) . . ?
C3_11 Al7 C5_11 62.73(14) . . ?
C4_11 Al7 C5_11 37.35(14) . . ?
C2_11 Al7 C5_11 62.50(18) . . ?
C3_11 Al7 C1_11 62.81(16) . . ?
C4_11 Al7 C1_11 62.00(15) . . ?
C2_11 Al7 C1_11 37.87(19) . . ?
C5_11 Al7 C1_11 36.14(18) . . ?
C3_11 Al7 C2_7 102.90(16) . . ?
C4_11 Al7 C2_7 101.01(15) . . ?
C2_11 Al7 C2_7 134.9(2) . . ?
C5_11 Al7 C2_7 130.43(17) . . ?
C1_11 Al7 C2_7 162.87(15) . . ?
C3_11 Al7 C3_7 97.77(15) . . ?
C4_11 Al7 C3_7 117.65(15) . . ?
C2_11 Al7 C3_7 112.73(19) . . ?
C5_11 Al7 C3_7 154.97(16) . . ?
C1_11 Al7 C3_7 149.91(19) . . ?
C2_7 Al7 C3_7 34.16(16) . . ?
C3_11 Al7 Al8 169.72(13) . . ?
C4_11 Al7 Al8 148.92(12) . . ?
C2_11 Al7 Al8 132.12(14) . . ?
C5_11 Al7 Al8 118.67(12) . . ?
C1_11 Al7 Al8 111.69(11) . . ?
C2_7 Al7 Al8 83.86(11) . . ?
C3_7 Al7 Al8 83.43(10) . . ?
C1_8 Al8 C5_8 37.52(18) . . ?
C1_8 Al8 C2_8 37.55(16) . . ?
C5_8 Al8 C2_8 62.23(19) . . ?
C1_8 Al8 C4_8 61.62(16) . . ?
C5_8 Al8 C4_8 37.16(16) . . ?
C2_8 Al8 C4_8 60.55(17) . . ?
C1_8 Al8 C3_8 60.93(14) . . ?
C5_8 Al8 C3_8 60.78(16) . . ?
C2_8 Al8 C3_8 35.94(15) . . ?
C4_8 Al8 C3_8 35.31(17) . . ?
C1_8 Al8 C5_7 97.05(15) . . ?
C5_8 Al8 C5_7 103.92(17) . . ?
C2_8 Al8 C5_7 124.23(16) . . ?
C4_8 Al8 C5_7 138.36(18) . . ?
C3_8 Al8 C5_7 157.86(15) . . ?
C1_8 Al8 Al7 170.05(14) . . ?
C5_8 Al8 Al7 149.10(14) . . ?
C2_8 Al8 Al7 133.04(13) . . ?
C4_8 Al8 Al7 119.39(12) . . ?
C3_8 Al8 Al7 113.49(11) . . ?
C5_7 Al8 Al7 87.89(11) . . ?
O1_38 Al9 O1_30 92.1(6) . . ?
O1_38 Al9 O1_45 118.6(10) . . ?
O1_30 Al9 O1_45 111.3(12) . . ?
O1_38 Al9 O1_39 118.5(8) . . ?
O1_30 Al9 O1_39 120.7(9) . . ?
O1_45 Al9 O1_39 97.2(10) . . ?
O1_31 Al9 O1_47 110.9(17) . . ?
O1_31 Al9 O1_48 96.6(11) . . ?
O1_47 Al9 O1_48 96.0(16) . . ?
O1_44 Al9 O1_28 111.0(14) . . ?
O1_44 Al9 O1_25 97.7(11) . . ?
O1_28 Al9 O1_25 111.4(9) . . ?
O1_54 Al9 O1_49 108.7(12) . . ?
O1_57 Al10 O1_41 116.8(19) . . ?
O1_57 Al10 O1_32 109(2) . . ?
O1_41 Al10 O1_32 107(2) . . ?
O1_24 Al10 O1_22 107.5(6) . . ?
O1_24 Al10 O1_21 107.2(8) . . ?
O1_22 Al10 O1_21 114.1(5) . . ?
O1_24 Al10 O1_23 114.2(10) . . ?
O1_22 Al10 O1_23 108.8(6) . . ?
O1_21 Al10 O1_23 105.2(7) . . ?
O1_55 Al11 O1_33 108.0(19) . . ?
O1_55 Al11 O1_42 116.2(19) . . ?
O1_33 Al11 O1_42 106.3(15) . . ?
O1_13 Al11 O1_14 109.0(3) . . ?
O1_13 Al11 O1_15 106.6(3) . . ?
O1_14 Al11 O1_15 113.4(4) . . ?
O1_13 Al11 O1_16 114.9(9) . . ?
O1_14 Al11 O1_16 106.8(8) . . ?
O1_15 Al11 O1_16 106.5(9) . . ?
O1_35 Al12 O1_37 115.6(5) . . ?
O1_17 Al12 O1_19 109.1(3) . . ?
O1_17 Al12 O1_20 108.6(3) . . ?
O1_19 Al12 O1_20 110.2(2) . . ?
O1_17 Al12 O1_18 112.9(2) . . ?
O1_19 Al12 O1_18 108.3(2) . . ?
O1_20 Al12 O1_18 107.76(19) . . ?
O1_35 Al12 O1_34 109.5(5) . . ?
O1_37 Al12 O1_34 104.9(4) . . ?
O1_35 Al12 O1_43 109.6(9) . . ?
O1_37 Al12 O1_43 106.1(11) . . ?
O1_34 Al12 O1_43 111.0(10) . . ?
C5_56 Al2 C4_56 39.8(8) . . ?
C5_56 Al2 C1_56 39.3(5) . . ?
C4_56 Al2 C1_56 64.0(10) . . ?
C5_3 Al2 C1_3 37.2(3) . . ?
C5_3 Al2 C4_3 37.1(2) . . ?
C1_3 Al2 C4_3 61.3(3) . . ?
C5_3 Al2 C2_3 61.6(2) . . ?
C1_3 Al2 C2_3 36.6(3) . . ?
C4_3 Al2 C2_3 60.6(2) . . ?
C5_3 Al2 C3_3 61.1(2) . . ?
C1_3 Al2 C3_3 60.2(3) . . ?
C4_3 Al2 C3_3 36.3(2) . . ?
C2_3 Al2 C3_3 35.6(2) . . ?
C5_3 Al2 C5_4 93.0(2) . . ?
C1_3 Al2 C5_4 106.8(3) . . ?
C4_3 Al2 C5_4 115.8(2) . . ?
C2_3 Al2 C5_4 142.6(2) . . ?
C3_3 Al2 C5_4 151.6(2) . . ?
C5_56 Al2 C2_56 62.3(6) . . ?
C4_56 Al2 C2_56 60.3(8) . . ?
C1_56 Al2 C2_56 35.9(5) . . ?
C5_56 Al2 C3_56 62.8(7) . . ?
C4_56 Al2 C3_56 36.2(6) . . ?
C1_56 Al2 C3_56 60.6(6) . . ?
C2_56 Al2 C3_56 34.7(4) . . ?
C5_3 Al2 C1_4 97.2(2) . . ?
C1_3 Al2 C1_4 127.8(3) . . ?
C4_3 Al2 C1_4 99.4(2) . . ?
C2_3 Al2 C1_4 158.0(2) . . ?
C3_3 Al2 C1_4 131.0(3) . . ?
C5_4 Al2 C1_4 34.74(13) . . ?
C2_1 C1_1 C5_1 107.8(3) . . ?
C2_1 C1_1 Al4 72.9(2) . . ?
C5_1 C1_1 Al4 68.0(2) . . ?
C2_1 C1_1 H1_1 126.1 . . ?
C5_1 C1_1 H1_1 126.1 . . ?
Al4 C1_1 H1_1 124.5 . . ?
C1_1 C2_1 C3_1 108.4(4) . . ?
C1_1 C2_1 Al4 71.4(2) . . ?
C3_1 C2_1 Al4 68.3(2) . . ?
C1_1 C2_1 H2_1 125.8 . . ?
C3_1 C2_1 H2_1 125.8 . . ?
Al4 C2_1 H2_1 125.8 . . ?
C4_1 C3_1 C2_1 107.8(4) . . ?
C4_1 C3_1 Al4 69.2(2) . . ?
C2_1 C3_1 Al4 75.3(2) . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C2_1 C3_1 H3_1 126.0 . . ?
Al4 C3_1 H3_1 126.0 . . ?
C3_1 C4_1 C5_1 108.2(3) . . ?
C3_1 C4_1 Al4 73.4(2) . . ?
C5_1 C4_1 Al4 72.3(2) . . ?
C3_1 C4_1 H4_1 125.7 . . ?
C5_1 C4_1 H4_1 125.7 . . ?
Al4 C4_1 H4_1 125.7 . . ?
C4_1 C5_1 C1_1 107.9(4) . . ?
C4_1 C5_1 Al4 69.8(2) . . ?
C1_1 C5_1 Al4 75.2(2) . . ?
C4_1 C5_1 H5_1 125.9 . . ?
C1_1 C5_1 H5_1 125.9 . . ?
Al4 C5_1 H5_1 125.9 . . ?
C5_2 C1_2 C2_2 107.1(7) . . ?
C5_2 C1_2 H1_2 126.4 . . ?
C2_2 C1_2 H1_2 126.4 . . ?
C1_2 C2_2 C3_2 108.9(7) . . ?
C1_2 C2_2 Al3 99.9(5) . . ?
C3_2 C2_2 Al3 79.6(4) . . ?
C1_2 C2_2 H2_2 125.5 . . ?
C3_2 C2_2 H2_2 125.5 . . ?
Al3 C2_2 H2_2 90.5 . . ?
C4_2 C3_2 C2_2 107.6(7) . . ?
C4_2 C3_2 Al3 102.5(5) . . ?
C2_2 C3_2 Al3 67.1(4) . . ?
C4_2 C3_2 H3_2 126.2 . . ?
C2_2 C3_2 H3_2 126.2 . . ?
Al3 C3_2 H3_2 98.4 . . ?
C3_2 C4_2 C5_2 107.2(7) . . ?
C3_2 C4_2 H4_2 126.4 . . ?
C5_2 C4_2 H4_2 126.4 . . ?
C1_2 C5_2 C4_2 109.1(7) . . ?
C1_2 C5_2 Al4 97.4(5) . . ?
C4_2 C5_2 Al4 84.0(5) . . ?
C1_2 C5_2 H5_2 125.5 . . ?
C4_2 C5_2 H5_2 125.5 . . ?
Al4 C5_2 H5_2 88.8 . . ?
C2_3 C1_3 C5_3 108.5(7) . . ?
C2_3 C1_3 Al2 73.5(6) . . ?
C5_3 C1_3 Al2 70.6(7) . . ?
C2_3 C1_3 H1_3 125.7 . . ?
C5_3 C1_3 H1_3 125.7 . . ?
Al2 C1_3 H1_3 125.7 . . ?
C3_3 C2_3 C1_3 107.8(6) . . ?
C3_3 C2_3 Al2 72.8(4) . . ?
C1_3 C2_3 Al2 69.9(7) . . ?
C3_3 C2_3 H2_3 126.1 . . ?
C1_3 C2_3 H2_3 126.1 . . ?
Al2 C2_3 H2_3 126.1 . . ?
C2_3 C3_3 C4_3 108.7(5) . . ?
C2_3 C3_3 Al2 71.6(4) . . ?
C4_3 C3_3 Al2 69.9(3) . . ?
C2_3 C3_3 H3_3 125.6 . . ?
C4_3 C3_3 H3_3 125.6 . . ?
Al2 C3_3 H3_3 125.6 . . ?
C3_3 C4_3 C5_3 107.9(5) . . ?
C3_3 C4_3 Al2 73.8(3) . . ?
C5_3 C4_3 Al2 70.1(3) . . ?
C3_3 C4_3 H4_3 125.9 . . ?
C5_3 C4_3 H4_3 125.9 . . ?
Al2 C4_3 H4_3 125.9 . . ?
C1_3 C5_3 C4_3 107.2(6) . . ?
C1_3 C5_3 Al2 72.2(7) . . ?
C4_3 C5_3 Al2 72.7(3) . . ?
C1_3 C5_3 H5_3 126.2 . . ?
C4_3 C5_3 H5_3 126.2 . . ?
Al2 C5_3 H5_3 126.2 . . ?
C2_4 C1_4 C5_4 108.1(3) . . ?
C2_4 C1_4 Al2 102.9(2) . . ?
C5_4 C1_4 Al2 69.0(2) . . ?
C2_4 C1_4 H1_4 126.0 . . ?
C5_4 C1_4 H1_4 126.0 . . ?
Al2 C1_4 H1_4 96.6 . . ?
C1_4 C2_4 C3_4 108.3(3) . . ?
C1_4 C2_4 H2_4 125.8 . . ?
C3_4 C2_4 H2_4 125.8 . . ?
C2_4 C3_4 C4_4 108.0(3) . . ?
C2_4 C3_4 Al1 86.6(2) . . ?
C4_4 C3_4 Al1 95.5(3) . . ?
C2_4 C3_4 H3_4 126.0 . . ?
C4_4 C3_4 H3_4 126.0 . . ?
Al1 C3_4 H3_4 88.1 . . ?
C5_4 C4_4 C3_4 107.7(4) . . ?
C5_4 C4_4 H4_4 126.2 . . ?
C3_4 C4_4 H4_4 126.2 . . ?
C4_4 C5_4 C1_4 107.9(3) . . ?
C4_4 C5_4 Al2 101.9(3) . . ?
C1_4 C5_4 Al2 76.3(2) . . ?
C4_4 C5_4 H5_4 126.0 . . ?
C1_4 C5_4 H5_4 126.0 . . ?
Al2 C5_4 H5_4 91.6 . . ?
C5_5 C1_5 C2_5 108.9(4) . . ?
C5_5 C1_5 Al5 98.5(3) . . ?
C2_5 C1_5 Al5 83.0(3) . . ?
C5_5 C1_5 H1_5 125.6 . . ?
C2_5 C1_5 H1_5 125.6 . . ?
Al5 C1_5 H1_5 88.7 . . ?
C3_5 C2_5 C1_5 107.5(4) . . ?
C3_5 C2_5 H2_5 126.3 . . ?
C1_5 C2_5 H2_5 126.3 . . ?
C2_5 C3_5 C4_5 108.0(4) . . ?
C2_5 C3_5 H3_5 126.0 . . ?
C4_5 C3_5 H3_5 126.0 . . ?
C5_5 C4_5 C3_5 108.0(4) . . ?
C5_5 C4_5 Al6 99.3(2) . . ?
C3_5 C4_5 Al6 82.1(2) . . ?
C5_5 C4_5 H4_5 126.0 . . ?
C3_5 C4_5 H4_5 126.0 . . ?
Al6 C4_5 H4_5 88.8 . . ?
C1_5 C5_5 C4_5 107.5(4) . . ?
C1_5 C5_5 H5_5 126.2 . . ?
C4_5 C5_5 H5_5 126.2 . . ?
C2_6 C1_6 C5_6 108.4(4) . . ?
C2_6 C1_6 Al5 70.1(2) . . ?
C5_6 C1_6 Al5 75.0(2) . . ?
C2_6 C1_6 H1_6 125.7 . . ?
C5_6 C1_6 H1_6 125.7 . . ?
Al5 C1_6 H1_6 125.7 . . ?
C1_6 C2_6 C3_6 108.7(4) . . ?
C1_6 C2_6 Al5 72.9(2) . . ?
C3_6 C2_6 Al5 72.9(2) . . ?
C1_6 C2_6 H2_6 125.5 . . ?
C3_6 C2_6 H2_6 125.5 . . ?
Al5 C2_6 H2_6 125.5 . . ?
C2_6 C3_6 C4_6 107.2(4) . . ?
C2_6 C3_6 Al5 69.7(2) . . ?
C4_6 C3_6 Al5 74.7(2) . . ?
C2_6 C3_6 H3_6 126.2 . . ?
C4_6 C3_6 H3_6 126.2 . . ?
Al5 C3_6 H3_6 126.2 . . ?
C5_6 C4_6 C3_6 107.2(4) . . ?
C5_6 C4_6 Al5 71.8(2) . . ?
C3_6 C4_6 Al5 68.5(2) . . ?
C5_6 C4_6 H4_6 126.4 . . ?
C3_6 C4_6 H4_6 126.4 . . ?
Al5 C4_6 H4_6 126.4 . . ?
C1_6 C5_6 C4_6 108.6(4) . . ?
C1_6 C5_6 Al5 68.9(2) . . ?
C4_6 C5_6 Al5 72.5(2) . . ?
C1_6 C5_6 H5_6 125.7 . . ?
C4_6 C5_6 H5_6 125.7 . . ?
Al5 C5_6 H5_6 125.7 . . ?
C5_7 C1_7 C2_7 107.1(4) . . ?
C5_7 C1_7 H1_7 126.4 . . ?
C2_7 C1_7 H1_7 126.4 . . ?
C3_7 C2_7 C1_7 106.1(4) . . ?
C3_7 C2_7 Al7 73.0(2) . . ?
C1_7 C2_7 Al7 102.4(3) . . ?
C3_7 C2_7 H2_7 127.0 . . ?
C1_7 C2_7 H2_7 127.0 . . ?
Al7 C2_7 H2_7 93.7 . . ?
C4_7 C3_7 C2_7 109.0(4) . . ?
C4_7 C3_7 Al7 102.7(3) . . ?
C2_7 C3_7 Al7 72.8(2) . . ?
C4_7 C3_7 H3_7 125.5 . . ?
C2_7 C3_7 H3_7 125.5 . . ?
Al7 C3_7 H3_7 93.8 . . ?
C5_7 C4_7 C3_7 109.4(4) . . ?
C5_7 C4_7 H4_7 125.3 . . ?
C3_7 C4_7 H4_7 125.3 . . ?
C4_7 C5_7 C1_7 108.4(4) . . ?
C4_7 C5_7 Al8 92.2(3) . . ?
C1_7 C5_7 Al8 90.6(3) . . ?
C4_7 C5_7 H5_7 125.8 . . ?
C1_7 C5_7 H5_7 125.8 . . ?
Al8 C5_7 H5_7 87.6 . . ?
C5_8 C1_8 C2_8 108.3(4) . . ?
C5_8 C1_8 Al8 71.9(2) . . ?
C2_8 C1_8 Al8 73.7(2) . . ?
C5_8 C1_8 H1_8 125.7 . . ?
C2_8 C1_8 H1_8 125.7 . . ?
Al8 C1_8 H1_8 125.7 . . ?
C3_8 C2_8 C1_8 107.4(4) . . ?
C3_8 C2_8 Al8 75.0(2) . . ?
C1_8 C2_8 Al8 68.8(2) . . ?
C3_8 C2_8 H2_8 126.2 . . ?
C1_8 C2_8 H2_8 126.2 . . ?
Al8 C2_8 H2_8 126.2 . . ?
C4_8 C3_8 C2_8 108.9(4) . . ?
C4_8 C3_8 Al8 71.0(2) . . ?
C2_8 C3_8 Al8 69.1(2) . . ?
C4_8 C3_8 H3_8 125.6 . . ?
C2_8 C3_8 H3_8 125.6 . . ?
Al8 C3_8 H3_8 125.6 . . ?
C3_8 C4_8 C5_8 108.0(4) . . ?
C3_8 C4_8 Al8 73.7(2) . . ?
C5_8 C4_8 Al8 68.0(2) . . ?
C3_8 C4_8 H4_8 126.0 . . ?
C5_8 C4_8 H4_8 126.0 . . ?
Al8 C4_8 H4_8 126.0 . . ?
C1_8 C5_8 C4_8 107.5(4) . . ?
C1_8 C5_8 Al8 70.6(2) . . ?
C4_8 C5_8 Al8 74.8(2) . . ?
C1_8 C5_8 H5_8 126.0 . . ?
C4_8 C5_8 H5_8 126.0 . . ?
Al8 C5_8 H5_8 126.0 . . ?
C5_9 C1_9 C2_9 108.1(7) . . ?
C5_9 C1_9 C10_9 125.0(7) . . ?
C2_9 C1_9 C10_9 126.8(8) . . ?
C5_9 C1_9 Al3 72.3(5) . . ?
C2_9 C1_9 Al3 67.6(5) . . ?
C10_9 C1_9 Al3 127.7(8) . . ?
C3_9 C2_9 C1_9 108.1(7) . . ?
C3_9 C2_9 C9_9 126.1(9) . . ?
C1_9 C2_9 C9_9 125.5(9) . . ?
C3_9 C2_9 Al3 69.1(5) . . ?
C1_9 C2_9 Al3 74.8(6) . . ?
C9_9 C2_9 Al3 125.8(8) . . ?
C2_9 C3_9 C4_9 107.6(6) . . ?
C2_9 C3_9 C8_9 126.5(9) . . ?
C4_9 C3_9 C8_9 125.7(9) . . ?
C2_9 C3_9 Al3 72.4(5) . . ?
C4_9 C3_9 Al3 71.6(4) . . ?
C8_9 C3_9 Al3 124.8(7) . . ?
C5_9 C4_9 C3_9 106.6(6) . . ?
C5_9 C4_9 C7_9 127.8(8) . . ?
C3_9 C4_9 C7_9 125.2(8) . . ?
C5_9 C4_9 Al3 75.5(4) . . ?
C3_9 C4_9 Al3 68.7(4) . . ?
C7_9 C4_9 Al3 126.6(5) . . ?
C1_9 C5_9 C4_9 109.6(6) . . ?
C1_9 C5_9 C6_9 124.9(7) . . ?
C4_9 C5_9 C6_9 125.5(7) . . ?
C1_9 C5_9 Al3 71.8(5) . . ?
C4_9 C5_9 Al3 67.4(4) . . ?
C6_9 C5_9 Al3 127.9(5) . . ?
C5_9 C6_9 H6A_9 109.5 . . ?
C5_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
C5_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
C4_9 C7_9 H7A_9 109.5 . . ?
C4_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C4_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C3_9 C8_9 H8A_9 109.5 . . ?
C3_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C3_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C2_9 C9_9 H9A_9 109.5 . . ?
C2_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C2_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C1_9 C10_9 H10A_9 109.5 . . ?
C1_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
C1_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C5_10 C1_10 C2_10 107.3(7) . . ?
C5_10 C1_10 C10_10 125.1(10) . . ?
C2_10 C1_10 C10_10 127.5(10) . . ?
C5_10 C1_10 Al6 73.5(6) . . ?
C2_10 C1_10 Al6 69.8(4) . . ?
C10_10 C1_10 Al6 124.8(7) . . ?
C3_10 C2_10 C1_10 108.0(6) . . ?
C3_10 C2_10 C9_10 127.6(9) . . ?
C1_10 C2_10 C9_10 124.2(9) . . ?
C3_10 C2_10 Al6 72.2(4) . . ?
C1_10 C2_10 Al6 71.7(4) . . ?
C9_10 C2_10 Al6 125.2(5) . . ?
C2_10 C3_10 C4_10 108.5(7) . . ?
C2_10 C3_10 C8_10 125.4(8) . . ?
C4_10 C3_10 C8_10 125.9(8) . . ?
C2_10 C3_10 Al6 70.2(4) . . ?
C4_10 C3_10 Al6 73.8(7) . . ?
C8_10 C3_10 Al6 126.1(6) . . ?
C3_10 C4_10 C5_10 107.8(8) . . ?
C3_10 C4_10 C7_10 124.8(9) . . ?
C5_10 C4_10 C7_10 127.5(9) . . ?
C3_10 C4_10 Al6 69.1(6) . . ?
C5_10 C4_10 Al6 71.3(8) . . ?
C7_10 C4_10 Al6 125.4(11) . . ?
C1_10 C5_10 C4_10 108.4(8) . . ?
C1_10 C5_10 C6_10 127.4(10) . . ?
C4_10 C5_10 C6_10 124.2(10) . . ?
C1_10 C5_10 Al6 69.4(6) . . ?
C4_10 C5_10 Al6 71.9(8) . . ?
C6_10 C5_10 Al6 124.5(9) . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?
C4_10 C7_10 H7A_10 109.5 . . ?
C4_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C4_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C3_10 C8_10 H8A_10 109.5 . . ?
C3_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C3_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C2_10 C9_10 H9A_10 109.5 . . ?
C2_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C2_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C1_10 C10_10 H10A_10 109.5 . . ?
C1_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C1_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C5_11 C1_11 C2_11 108.0(4) . . ?
C5_11 C1_11 C10_11 125.1(6) . . ?
C2_11 C1_11 C10_11 126.8(6) . . ?
C5_11 C1_11 Al7 71.1(2) . . ?
C2_11 C1_11 Al7 68.6(2) . . ?
C10_11 C1_11 Al7 124.3(3) . . ?
C3_11 C2_11 C1_11 107.0(4) . . ?
C3_11 C2_11 C9_11 125.8(6) . . ?
C1_11 C2_11 C9_11 127.0(6) . . ?
C3_11 C2_11 Al7 70.0(2) . . ?
C1_11 C2_11 Al7 73.5(2) . . ?
C9_11 C2_11 Al7 126.1(3) . . ?
C4_11 C3_11 C2_11 108.0(4) . . ?
C4_11 C3_11 C8_11 125.2(5) . . ?
C2_11 C3_11 C8_11 126.7(5) . . ?
C4_11 C3_11 Al7 71.5(2) . . ?
C2_11 C3_11 Al7 71.8(2) . . ?
C8_11 C3_11 Al7 125.6(3) . . ?
C5_11 C4_11 C3_11 108.0(4) . . ?
C5_11 C4_11 C7_11 126.9(4) . . ?
C3_11 C4_11 C7_11 124.9(4) . . ?
C5_11 C4_11 Al7 73.4(2) . . ?
C3_11 C4_11 Al7 70.4(2) . . ?
C7_11 C4_11 Al7 125.9(3) . . ?
C1_11 C5_11 C4_11 109.0(4) . . ?
C1_11 C5_11 C6_11 127.4(5) . . ?
C4_11 C5_11 C6_11 123.6(5) . . ?
C1_11 C5_11 Al7 72.7(2) . . ?
C4_11 C5_11 Al7 69.2(2) . . ?
C6_11 C5_11 Al7 124.3(3) . . ?
C5_11 C6_11 H6A_11 109.5 . . ?
C5_11 C6_11 H6B_11 109.5 . . ?
H6A_11 C6_11 H6B_11 109.5 . . ?
C5_11 C6_11 H6C_11 109.5 . . ?
H6A_11 C6_11 H6C_11 109.5 . . ?
H6B_11 C6_11 H6C_11 109.5 . . ?
C4_11 C7_11 H7A_11 109.5 . . ?
C4_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C4_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
C3_11 C8_11 H8A_11 109.5 . . ?
C3_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C3_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C2_11 C9_11 H9A_11 109.5 . . ?
C2_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C2_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C1_11 C10_11 H10A_11 109.5 . . ?
C1_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C1_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C2_12 C1_12 C5_12 107.1(4) . . ?
C2_12 C1_12 C10_12 126.8(5) . . ?
C5_12 C1_12 C10_12 126.0(4) . . ?
C2_12 C1_12 Al1 72.7(2) . . ?
C5_12 C1_12 Al1 70.6(2) . . ?
C10_12 C1_12 Al1 125.3(3) . . ?
C3_12 C2_12 C1_12 107.8(4) . . ?
C3_12 C2_12 C9_12 127.7(4) . . ?
C1_12 C2_12 C9_12 124.5(5) . . ?
C3_12 C2_12 Al1 73.0(2) . . ?
C1_12 C2_12 Al1 69.0(2) . . ?
C9_12 C2_12 Al1 123.8(3) . . ?
C4_12 C3_12 C2_12 109.0(4) . . ?
C4_12 C3_12 C8_12 125.3(5) . . ?
C2_12 C3_12 C8_12 125.7(5) . . ?
C4_12 C3_12 Al1 70.5(2) . . ?
C2_12 C3_12 Al1 69.8(2) . . ?
C8_12 C3_12 Al1 125.0(3) . . ?
C3_12 C4_12 C5_12 108.6(4) . . ?
C3_12 C4_12 C7_12 125.3(5) . . ?
C5_12 C4_12 C7_12 126.0(5) . . ?
C3_12 C4_12 Al1 73.0(2) . . ?
C5_12 C4_12 Al1 68.9(2) . . ?
C7_12 C4_12 Al1 127.2(3) . . ?
C4_12 C5_12 C1_12 107.6(4) . . ?
C4_12 C5_12 C6_12 125.2(5) . . ?
C1_12 C5_12 C6_12 127.2(5) . . ?
C4_12 C5_12 Al1 73.1(2) . . ?
C1_12 C5_12 Al1 70.3(2) . . ?
C6_12 C5_12 Al1 124.7(3) . . ?
C5_12 C6_12 H6A_12 109.5 . . ?
C5_12 C6_12 H6B_12 109.5 . . ?
H6A_12 C6_12 H6B_12 109.5 . . ?
C5_12 C6_12 H6C_12 109.5 . . ?
H6A_12 C6_12 H6C_12 109.5 . . ?
H6B_12 C6_12 H6C_12 109.5 . . ?
C4_12 C7_12 H7A_12 109.5 . . ?
C4_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
C4_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?
C3_12 C8_12 H8A_12 109.5 . . ?
C3_12 C8_12 H8B_12 109.5 . . ?
H8A_12 C8_12 H8B_12 109.5 . . ?
C3_12 C8_12 H8C_12 109.5 . . ?
H8A_12 C8_12 H8C_12 109.5 . . ?
H8B_12 C8_12 H8C_12 109.5 . . ?
C2_12 C9_12 H9A_12 109.5 . . ?
C2_12 C9_12 H9B_12 109.5 . . ?
H9A_12 C9_12 H9B_12 109.5 . . ?
C2_12 C9_12 H9C_12 109.5 . . ?
H9A_12 C9_12 H9C_12 109.5 . . ?
H9B_12 C9_12 H9C_12 109.5 . . ?
C1_12 C10_12 H10A_12 109.5 . . ?
C1_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C1_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C1_13 O1_13 Al11 146.7(2) . . ?
O1_13 C1_13 C3_13 111.0(3) . . ?
O1_13 C1_13 C2_13 110.9(2) . . ?
C3_13 C1_13 C2_13 108.9(3) . . ?
O1_13 C1_13 C4_13 108.5(3) . . ?
C3_13 C1_13 C4_13 109.0(3) . . ?
C2_13 C1_13 C4_13 108.4(3) . . ?
F3_13 C2_13 F1_13 107.5(3) . . ?
F3_13 C2_13 F2_13 107.8(3) . . ?
F1_13 C2_13 F2_13 107.3(3) . . ?
F3_13 C2_13 C1_13 110.1(3) . . ?
F1_13 C2_13 C1_13 111.2(3) . . ?
F2_13 C2_13 C1_13 112.8(3) . . ?
F4_13 C3_13 F5_13 107.8(3) . . ?
F4_13 C3_13 F6_13 107.5(3) . . ?
F5_13 C3_13 F6_13 106.6(3) . . ?
F4_13 C3_13 C1_13 110.7(3) . . ?
F5_13 C3_13 C1_13 111.4(3) . . ?
F6_13 C3_13 C1_13 112.7(3) . . ?
F9_13 C4_13 F8_13 108.1(3) . . ?
F9_13 C4_13 F7_13 107.1(3) . . ?
F8_13 C4_13 F7_13 107.4(3) . . ?
F9_13 C4_13 C1_13 111.0(3) . . ?
F8_13 C4_13 C1_13 113.1(3) . . ?
F7_13 C4_13 C1_13 110.1(3) . . ?
C1_14 O1_14 Al11 145.2(7) . . ?
O1_14 C1_14 C2_14 112.5(5) . . ?
O1_14 C1_14 C3_14 106.5(6) . . ?
C2_14 C1_14 C3_14 109.5(5) . . ?
O1_14 C1_14 C4_14 109.8(5) . . ?
C2_14 C1_14 C4_14 109.0(5) . . ?
C3_14 C1_14 C4_14 109.5(4) . . ?
F1_14 C2_14 F3_14 105.2(7) . . ?
F1_14 C2_14 F2_14 107.3(7) . . ?
F3_14 C2_14 F2_14 108.2(6) . . ?
F1_14 C2_14 C1_14 112.2(6) . . ?
F3_14 C2_14 C1_14 111.3(5) . . ?
F2_14 C2_14 C1_14 112.3(5) . . ?
F5_14 C3_14 F6_14 107.6(6) . . ?
F5_14 C3_14 F4_14 108.1(6) . . ?
F6_14 C3_14 F4_14 107.7(7) . . ?
F5_14 C3_14 C1_14 111.2(5) . . ?
F6_14 C3_14 C1_14 112.7(6) . . ?
F4_14 C3_14 C1_14 109.3(5) . . ?
F9_14 C4_14 F7_14 106.2(5) . . ?
F9_14 C4_14 F8_14 108.8(5) . . ?
F7_14 C4_14 F8_14 107.9(5) . . ?
F9_14 C4_14 C1_14 110.0(5) . . ?
F7_14 C4_14 C1_14 111.1(5) . . ?
F8_14 C4_14 C1_14 112.6(5) . . ?
C1_15 O1_15 Al11 144.7(7) . . ?
O1_15 C1_15 C2_15 111.5(5) . . ?
O1_15 C1_15 C4_15 107.5(6) . . ?
C2_15 C1_15 C4_15 109.3(4) . . ?
O1_15 C1_15 C3_15 111.6(5) . . ?
C2_15 C1_15 C3_15 108.3(4) . . ?
C4_15 C1_15 C3_15 108.7(4) . . ?
F1_15 C2_15 F3_15 107.0(5) . . ?
F1_15 C2_15 F2_15 108.0(5) . . ?
F3_15 C2_15 F2_15 106.8(5) . . ?
F1_15 C2_15 C1_15 111.1(5) . . ?
F3_15 C2_15 C1_15 110.6(4) . . ?
F2_15 C2_15 C1_15 113.1(4) . . ?
F4_15 C3_15 F6_15 108.1(5) . . ?
F4_15 C3_15 F5_15 108.6(6) . . ?
F6_15 C3_15 F5_15 107.9(6) . . ?
F4_15 C3_15 C1_15 109.9(5) . . ?
F6_15 C3_15 C1_15 112.7(5) . . ?
F5_15 C3_15 C1_15 109.6(6) . . ?
F9_15 C4_15 F8_15 107.7(5) . . ?
F9_15 C4_15 F7_15 107.0(5) . . ?
F8_15 C4_15 F7_15 108.0(5) . . ?
F9_15 C4_15 C1_15 110.7(5) . . ?
F8_15 C4_15 C1_15 112.8(5) . . ?
F7_15 C4_15 C1_15 110.3(5) . . ?
C1_16 O1_16 Al11 145(2) . . ?
O1_16 C1_16 C4_16 111.0(15) . . ?
O1_16 C1_16 C3_16 107.1(14) . . ?
C4_16 C1_16 C3_16 109.4(9) . . ?
O1_16 C1_16 C2_16 112.0(13) . . ?
C4_16 C1_16 C2_16 109.0(9) . . ?
C3_16 C1_16 C2_16 108.2(8) . . ?
F1_16 C2_16 F3_16 108.0(8) . . ?
F1_16 C2_16 F2_16 106.1(9) . . ?
F3_16 C2_16 F2_16 111.3(13) . . ?
F1_16 C2_16 C1_16 111.4(7) . . ?
F3_16 C2_16 C1_16 109.6(11) . . ?
F2_16 C2_16 C1_16 110.4(12) . . ?
F5_16 C3_16 F6_16 107.1(7) . . ?
F5_16 C3_16 F4_16 108.7(8) . . ?
F6_16 C3_16 F4_16 107.7(13) . . ?
F5_16 C3_16 C1_16 111.6(7) . . ?
F6_16 C3_16 C1_16 112.5(10) . . ?
F4_16 C3_16 C1_16 109.1(10) . . ?
F8_16 C4_16 F7_16 104.8(8) . . ?
F8_16 C4_16 F9_16 108.6(11) . . ?
F7_16 C4_16 F9_16 109.2(8) . . ?
F8_16 C4_16 C1_16 113.3(10) . . ?
F7_16 C4_16 C1_16 110.0(7) . . ?
F9_16 C4_16 C1_16 110.8(11) . . ?
C1_17 O1_17 Al12 146.4(7) . . ?
O1_17 C1_17 C4_17 111.9(5) . . ?
O1_17 C1_17 C3_17 110.0(5) . . ?
C4_17 C1_17 C3_17 108.8(4) . . ?
O1_17 C1_17 C2_17 106.4(5) . . ?
C4_17 C1_17 C2_17 108.8(4) . . ?
C3_17 C1_17 C2_17 110.9(4) . . ?
F1_17 C2_17 F3_17 109.6(5) . . ?
F1_17 C2_17 F2_17 108.6(4) . . ?
F3_17 C2_17 F2_17 105.2(6) . . ?
F1_17 C2_17 C1_17 111.8(4) . . ?
F3_17 C2_17 C1_17 111.5(5) . . ?
F2_17 C2_17 C1_17 109.8(4) . . ?
F6_17 C3_17 F4_17 107.3(4) . . ?
F6_17 C3_17 F5_17 108.0(4) . . ?
F4_17 C3_17 F5_17 106.9(4) . . ?
F6_17 C3_17 C1_17 113.4(4) . . ?
F4_17 C3_17 C1_17 109.9(4) . . ?
F5_17 C3_17 C1_17 111.0(4) . . ?
F9_17 C4_17 F8_17 108.4(4) . . ?
F9_17 C4_17 F7_17 107.0(4) . . ?
F8_17 C4_17 F7_17 106.8(4) . . ?
F9_17 C4_17 C1_17 111.1(4) . . ?
F8_17 C4_17 C1_17 112.6(4) . . ?
F7_17 C4_17 C1_17 110.6(4) . . ?
C1_18 O1_18 Al12 148.4(4) . . ?
O1_18 C1_18 C2_18 112.4(5) . . ?
O1_18 C1_18 C4_18 107.4(5) . . ?
C2_18 C1_18 C4_18 108.9(5) . . ?
O1_18 C1_18 C3_18 110.8(5) . . ?
C2_18 C1_18 C3_18 108.7(5) . . ?
C4_18 C1_18 C3_18 108.5(4) . . ?
F1_18 C2_18 F2_18 107.1(5) . . ?
F1_18 C2_18 F3_18 105.4(6) . . ?
F2_18 C2_18 F3_18 108.9(7) . . ?
F1_18 C2_18 C1_18 110.7(5) . . ?
F2_18 C2_18 C1_18 113.4(5) . . ?
F3_18 C2_18 C1_18 111.0(6) . . ?
F6_18 C3_18 F4_18 108.6(4) . . ?
F6_18 C3_18 F5_18 107.5(4) . . ?
F4_18 C3_18 F5_18 106.1(4) . . ?
F6_18 C3_18 C1_18 113.4(4) . . ?
F4_18 C3_18 C1_18 110.4(4) . . ?
F5_18 C3_18 C1_18 110.6(4) . . ?
F9_18 C4_18 F8_18 108.2(4) . . ?
F9_18 C4_18 F7_18 106.7(5) . . ?
F8_18 C4_18 F7_18 106.5(4) . . ?
F9_18 C4_18 C1_18 111.6(4) . . ?
F8_18 C4_18 C1_18 113.1(5) . . ?
F7_18 C4_18 C1_18 110.4(4) . . ?
C1_19 O1_19 Al12 149.2(5) . . ?
O1_19 C1_19 C4_19 111.9(5) . . ?
O1_19 C1_19 C2_19 107.2(5) . . ?
C4_19 C1_19 C2_19 108.5(5) . . ?
O1_19 C1_19 C3_19 110.6(5) . . ?
C4_19 C1_19 C3_19 109.9(5) . . ?
C2_19 C1_19 C3_19 108.7(5) . . ?
F3_19 C2_19 F2_19 107.5(4) . . ?
F3_19 C2_19 F1_19 106.6(6) . . ?
F2_19 C2_19 F1_19 108.0(6) . . ?
F3_19 C2_19 C1_19 110.8(4) . . ?
F2_19 C2_19 C1_19 113.3(4) . . ?
F1_19 C2_19 C1_19 110.4(6) . . ?
F5_19 C3_19 F4_19 107.0(7) . . ?
F5_19 C3_19 F6_19 106.3(6) . . ?
F4_19 C3_19 F6_19 107.9(5) . . ?
F5_19 C3_19 C1_19 111.6(5) . . ?
F4_19 C3_19 C1_19 110.7(5) . . ?
F6_19 C3_19 C1_19 112.9(6) . . ?
F9_19 C4_19 F8_19 108.7(7) . . ?
F9_19 C4_19 F7_19 108.3(6) . . ?
F8_19 C4_19 F7_19 107.6(6) . . ?
F9_19 C4_19 C1_19 111.1(5) . . ?
F8_19 C4_19 C1_19 112.1(5) . . ?
F7_19 C4_19 C1_19 108.9(7) . . ?
C1_20 O1_20 Al12 143.3(4) . . ?
O1_20 C1_20 C3_20 107.7(4) . . ?
O1_20 C1_20 C2_20 110.6(5) . . ?
C3_20 C1_20 C2_20 109.4(5) . . ?
O1_20 C1_20 C4_20 110.8(5) . . ?
C3_20 C1_20 C4_20 108.7(4) . . ?
C2_20 C1_20 C4_20 109.6(4) . . ?
F3_20 C2_20 F1_20 107.2(5) . . ?
F3_20 C2_20 F2_20 108.0(5) . . ?
F1_20 C2_20 F2_20 107.9(5) . . ?
F3_20 C2_20 C1_20 110.5(5) . . ?
F1_20 C2_20 C1_20 111.2(5) . . ?
F2_20 C2_20 C1_20 111.9(5) . . ?
F5_20 C3_20 F6_20 108.2(5) . . ?
F5_20 C3_20 F4_20 107.5(4) . . ?
F6_20 C3_20 F4_20 106.6(4) . . ?
F5_20 C3_20 C1_20 111.4(4) . . ?
F6_20 C3_20 C1_20 112.3(4) . . ?
F4_20 C3_20 C1_20 110.6(5) . . ?
F7_20 C4_20 F9_20 107.8(4) . . ?
F7_20 C4_20 F8_20 108.1(4) . . ?
F9_20 C4_20 F8_20 107.0(4) . . ?
F7_20 C4_20 C1_20 112.1(4) . . ?
F9_20 C4_20 C1_20 110.0(4) . . ?
F8_20 C4_20 C1_20 111.7(4) . . ?
C1_21 O1_21 Al10 145.8(11) . . ?
O1_21 C1_21 C3_21 111.8(7) . . ?
O1_21 C1_21 C2_21 107.9(7) . . ?
C3_21 C1_21 C2_21 108.8(5) . . ?
O1_21 C1_21 C4_21 110.9(7) . . ?
C3_21 C1_21 C4_21 108.2(4) . . ?
C2_21 C1_21 C4_21 109.2(5) . . ?
F3_21 C2_21 F2_21 107.6(6) . . ?
F3_21 C2_21 F1_21 108.4(5) . . ?
F2_21 C2_21 F1_21 107.5(5) . . ?
F3_21 C2_21 C1_21 110.5(5) . . ?
F2_21 C2_21 C1_21 112.8(5) . . ?
F1_21 C2_21 C1_21 109.9(5) . . ?
F4_21 C3_21 F6_21 108.2(4) . . ?
F4_21 C3_21 F5_21 106.5(4) . . ?
F6_21 C3_21 F5_21 107.0(4) . . ?
F4_21 C3_21 C1_21 110.4(4) . . ?
F6_21 C3_21 C1_21 113.3(4) . . ?
F5_21 C3_21 C1_21 111.1(4) . . ?
F9_21 C4_21 F8_21 108.8(6) . . ?
F9_21 C4_21 F7_21 107.5(6) . . ?
F8_21 C4_21 F7_21 108.4(6) . . ?
F9_21 C4_21 C1_21 110.0(5) . . ?
F8_21 C4_21 C1_21 112.1(6) . . ?
F7_21 C4_21 C1_21 110.0(5) . . ?
C1_22 O1_22 Al10 147.7(2) . . ?
O1_22 C1_22 C3_22 111.3(3) . . ?
O1_22 C1_22 C2_22 110.6(3) . . ?
C3_22 C1_22 C2_22 108.9(4) . . ?
O1_22 C1_22 C4_22 108.2(3) . . ?
C3_22 C1_22 C4_22 108.8(3) . . ?
C2_22 C1_22 C4_22 109.0(4) . . ?
F3_22 C2_22 F1_22 107.9(5) . . ?
F3_22 C2_22 F2_22 107.7(5) . . ?
F1_22 C2_22 F2_22 108.2(5) . . ?
F3_22 C2_22 C1_22 109.7(4) . . ?
F1_22 C2_22 C1_22 110.7(4) . . ?
F2_22 C2_22 C1_22 112.6(4) . . ?
F5_22 C3_22 F4_22 106.6(4) . . ?
F5_22 C3_22 F6_22 107.8(4) . . ?
F4_22 C3_22 F6_22 107.3(4) . . ?
F5_22 C3_22 C1_22 111.6(4) . . ?
F4_22 C3_22 C1_22 110.7(4) . . ?
F6_22 C3_22 C1_22 112.6(4) . . ?
F9_22 C4_22 F8_22 108.7(4) . . ?
F9_22 C4_22 F7_22 107.3(4) . . ?
F8_22 C4_22 F7_22 107.7(4) . . ?
F9_22 C4_22 C1_22 110.2(4) . . ?
F8_22 C4_22 C1_22 112.2(4) . . ?
F7_22 C4_22 C1_22 110.6(4) . . ?
C1_23 O1_23 Al10 145.1(14) . . ?
O1_23 C1_23 C2_23 111.7(10) . . ?
O1_23 C1_23 C4_23 111.7(10) . . ?
C2_23 C1_23 C4_23 109.5(7) . . ?
O1_23 C1_23 C3_23 105.6(10) . . ?
C2_23 C1_23 C3_23 108.9(7) . . ?
C4_23 C1_23 C3_23 109.4(7) . . ?
F3_23 C2_23 F1_23 106.4(7) . . ?
F3_23 C2_23 F2_23 107.9(9) . . ?
F1_23 C2_23 F2_23 106.6(10) . . ?
F3_23 C2_23 C1_23 111.6(8) . . ?
F1_23 C2_23 C1_23 110.7(7) . . ?
F2_23 C2_23 C1_23 113.3(10) . . ?
F4_23 C3_23 F5_23 107.8(7) . . ?
F4_23 C3_23 F6_23 109.1(8) . . ?
F5_23 C3_23 F6_23 107.4(8) . . ?
F4_23 C3_23 C1_23 111.3(7) . . ?
F5_23 C3_23 C1_23 109.5(7) . . ?
F6_23 C3_23 C1_23 111.6(8) . . ?
F9_23 C4_23 F7_23 107.6(7) . . ?
F9_23 C4_23 F8_23 107.2(7) . . ?
F7_23 C4_23 F8_23 107.1(7) . . ?
F9_23 C4_23 C1_23 110.4(7) . . ?
F7_23 C4_23 C1_23 111.4(7) . . ?
F8_23 C4_23 C1_23 112.9(7) . . ?
C1_24 O1_24 Al10 147.1(14) . . ?
O1_24 C1_24 C2_24 113.2(10) . . ?
O1_24 C1_24 C3_24 108.7(10) . . ?
C2_24 C1_24 C3_24 108.8(7) . . ?
O1_24 C1_24 C4_24 108.7(11) . . ?
C2_24 C1_24 C4_24 108.4(8) . . ?
C3_24 C1_24 C4_24 109.0(7) . . ?
F3_24 C2_24 F1_24 104.1(9) . . ?
F3_24 C2_24 F2_24 108.7(9) . . ?
F1_24 C2_24 F2_24 108.1(7) . . ?
F3_24 C2_24 C1_24 112.3(8) . . ?
F1_24 C2_24 C1_24 113.4(8) . . ?
F2_24 C2_24 C1_24 110.0(8) . . ?
F4_24 C3_24 F5_24 107.6(6) . . ?
F4_24 C3_24 F6_24 109.0(7) . . ?
F5_24 C3_24 F6_24 106.7(8) . . ?
F4_24 C3_24 C1_24 111.4(7) . . ?
F5_24 C3_24 C1_24 110.9(6) . . ?
F6_24 C3_24 C1_24 111.0(8) . . ?
F7_24 C4_24 F8_24 103.9(7) . . ?
F7_24 C4_24 F9_24 111.0(10) . . ?
F8_24 C4_24 F9_24 108.5(9) . . ?
F7_24 C4_24 C1_24 111.4(7) . . ?
F8_24 C4_24 C1_24 114.6(9) . . ?
F9_24 C4_24 C1_24 107.4(8) . . ?
C1_25 O1_25 Al9 152.7(12) . . ?
O1_25 C1_25 C3_25 113.6(10) . . ?
O1_25 C1_25 C4_25 107.8(10) . . ?
C3_25 C1_25 C4_25 108.8(8) . . ?
O1_25 C1_25 C2_25 109.8(10) . . ?
C3_25 C1_25 C2_25 109.5(7) . . ?
C4_25 C1_25 C2_25 107.2(8) . . ?
F3_25 C2_25 F1_25 110.7(9) . . ?
F3_25 C2_25 F2_25 105.3(8) . . ?
F1_25 C2_25 F2_25 112.6(8) . . ?
F3_25 C2_25 C1_25 108.7(7) . . ?
F1_25 C2_25 C1_25 109.4(7) . . ?
F2_25 C2_25 C1_25 109.9(8) . . ?
F4_25 C3_25 F5_25 114.8(10) . . ?
F4_25 C3_25 F6_25 114.2(11) . . ?
F5_25 C3_25 F6_25 93.3(9) . . ?
F4_25 C3_25 C1_25 110.3(8) . . ?
F5_25 C3_25 C1_25 112.3(9) . . ?
F6_25 C3_25 C1_25 111.1(10) . . ?
F8_25 C4_25 F7_25 110.0(10) . . ?
F8_25 C4_25 F9_25 108.8(11) . . ?
F7_25 C4_25 F9_25 104.0(10) . . ?
F8_25 C4_25 C1_25 117.2(9) . . ?
F7_25 C4_25 C1_25 110.1(9) . . ?
F9_25 C4_25 C1_25 105.8(8) . . ?
C1_28 O1_28 Al9 148.2(16) . . ?
O1_28 C1_28 C2_28 114.9(15) . . ?
O1_28 C1_28 C3_28 107.6(13) . . ?
C2_28 C1_28 C3_28 111.6(11) . . ?
O1_28 C1_28 C4_28 111.1(15) . . ?
C2_28 C1_28 C4_28 107.2(11) . . ?
C3_28 C1_28 C4_28 103.9(10) . . ?
F2_28 C2_28 F3_28 110.9(12) . . ?
F2_28 C2_28 F1_28 111.0(13) . . ?
F3_28 C2_28 F1_28 108.7(12) . . ?
F2_28 C2_28 C1_28 111.6(12) . . ?
F3_28 C2_28 C1_28 109.0(11) . . ?
F1_28 C2_28 C1_28 105.6(12) . . ?
F5_28 C3_28 F4_28 129.5(15) . . ?
F5_28 C3_28 F6_28 109.7(14) . . ?
F4_28 C3_28 F6_28 95.7(14) . . ?
F5_28 C3_28 C1_28 107.7(11) . . ?
F4_28 C3_28 C1_28 100.4(11) . . ?
F6_28 C3_28 C1_28 113.3(15) . . ?
F8_28 C4_28 F9_28 105.4(13) . . ?
F8_28 C4_28 F7_28 106.9(13) . . ?
F9_28 C4_28 F7_28 105.4(13) . . ?
F8_28 C4_28 C1_28 114.1(12) . . ?
F9_28 C4_28 C1_28 111.9(13) . . ?
F7_28 C4_28 C1_28 112.4(11) . . ?
C1_27 O1_27 Al9 149.5(10) . . ?
O1_27 C1_27 C2_27 113.2(12) . . ?
O1_27 C1_27 C3_27 111.1(11) . . ?
C2_27 C1_27 C3_27 111.5(11) . . ?
O1_27 C1_27 C4_27 107.1(11) . . ?
C2_27 C1_27 C4_27 108.3(11) . . ?
C3_27 C1_27 C4_27 105.3(11) . . ?
F2_27 C2_27 F1_27 105.9(11) . . ?
F2_27 C2_27 F3_27 106.7(11) . . ?
F1_27 C2_27 F3_27 104.4(11) . . ?
F2_27 C2_27 C1_27 114.6(11) . . ?
F1_27 C2_27 C1_27 110.0(11) . . ?
F3_27 C2_27 C1_27 114.5(11) . . ?
F6_27 C3_27 F4_27 109.3(12) . . ?
F6_27 C3_27 F5_27 108.4(12) . . ?
F4_27 C3_27 F5_27 103.3(12) . . ?
F6_27 C3_27 C1_27 114.1(12) . . ?
F4_27 C3_27 C1_27 110.3(10) . . ?
F5_27 C3_27 C1_27 110.8(11) . . ?
F9_27 C4_27 F7_27 104.1(13) . . ?
F9_27 C4_27 F8_27 106.3(13) . . ?
F7_27 C4_27 F8_27 108.1(13) . . ?
F9_27 C4_27 C1_27 110.4(11) . . ?
F7_27 C4_27 C1_27 116.0(12) . . ?
F8_27 C4_27 C1_27 111.3(11) . . ?
C1_30 O1_30 Al9 154.1(14) . . ?
O1_30 C1_30 C4_30 111.6(12) . . ?
O1_30 C1_30 C3_30 112.4(12) . . ?
C4_30 C1_30 C3_30 110.8(11) . . ?
O1_30 C1_30 C2_30 106.6(11) . . ?
C4_30 C1_30 C2_30 108.7(11) . . ?
C3_30 C1_30 C2_30 106.4(11) . . ?
F3_30 C2_30 F2_30 117.1(13) . . ?
F3_30 C2_30 F1_30 109.1(15) . . ?
F2_30 C2_30 F1_30 96.3(12) . . ?
F3_30 C2_30 C1_30 112.0(11) . . ?
F2_30 C2_30 C1_30 118.6(12) . . ?
F1_30 C2_30 C1_30 100.4(11) . . ?
F4_30 C3_30 F5_30 104.4(14) . . ?
F4_30 C3_30 F6_30 119.3(13) . . ?
F5_30 C3_30 F6_30 102.7(12) . . ?
F4_30 C3_30 C1_30 111.3(12) . . ?
F5_30 C3_30 C1_30 108.3(11) . . ?
F6_30 C3_30 C1_30 109.8(11) . . ?
F8_30 C4_30 F9_30 108.8(11) . . ?
F8_30 C4_30 F7_30 109.0(13) . . ?
F9_30 C4_30 F7_30 89.3(12) . . ?
F8_30 C4_30 C1_30 117.9(11) . . ?
F9_30 C4_30 C1_30 118.8(11) . . ?
F7_30 C4_30 C1_30 109.1(11) . . ?
C1_31 O1_31 Al9 150.9(17) . . ?
O1_31 C1_31 C4_31 110.0(12) . . ?
O1_31 C1_31 C3_31 110.2(14) . . ?
C4_31 C1_31 C3_31 109.8(9) . . ?
O1_31 C1_31 C2_31 108.0(12) . . ?
C4_31 C1_31 C2_31 110.0(9) . . ?
C3_31 C1_31 C2_31 108.9(9) . . ?
F3_31 C2_31 F1_31 114.7(11) . . ?
F3_31 C2_31 F2_31 108.1(11) . . ?
F1_31 C2_31 F2_31 107.2(11) . . ?
F3_31 C2_31 C1_31 110.8(10) . . ?
F1_31 C2_31 C1_31 106.9(10) . . ?
F2_31 C2_31 C1_31 108.9(10) . . ?
F6_31 C3_31 F4_31 104.9(13) . . ?
F6_31 C3_31 F5_31 109.9(12) . . ?
F4_31 C3_31 F5_31 107.2(12) . . ?
F6_31 C3_31 C1_31 112.8(11) . . ?
F4_31 C3_31 C1_31 111.1(12) . . ?
F5_31 C3_31 C1_31 110.7(10) . . ?
F9_46 F5_31 C3_31 127(2) . . ?
F8_31 C4_31 F9_31 107.5(13) . . ?
F8_31 C4_31 F7_31 102.5(12) . . ?
F9_31 C4_31 F7_31 111.7(12) . . ?
F8_31 C4_31 C1_31 113.6(12) . . ?
F9_31 C4_31 C1_31 111.9(9) . . ?
F7_31 C4_31 C1_31 109.3(9) . . ?
C1_32 O1_32 Al10 147(3) . . ?
O1_32 C1_32 C4_32 108(2) . . ?
O1_32 C1_32 C2_32 105(2) . . ?
C4_32 C1_32 C2_32 110.9(12) . . ?
O1_32 C1_32 C3_32 110(2) . . ?
C4_32 C1_32 C3_32 111.5(12) . . ?
C2_32 C1_32 C3_32 111.4(12) . . ?
F2_32 C2_32 F3_32 106.4(15) . . ?
F2_32 C2_32 F1_32 102.1(14) . . ?
F3_32 C2_32 F1_32 108.4(14) . . ?
F2_32 C2_32 C1_32 117.5(15) . . ?
F3_32 C2_32 C1_32 111.6(12) . . ?
F1_32 C2_32 C1_32 110.2(11) . . ?
F4_32 C3_32 F5_32 104.1(13) . . ?
F4_32 C3_32 F6_32 109.0(13) . . ?
F5_32 C3_32 F6_32 107.5(11) . . ?
F4_32 C3_32 C1_32 112.2(13) . . ?
F5_32 C3_32 C1_32 109.1(11) . . ?
F6_32 C3_32 C1_32 114.4(12) . . ?
F7_32 C4_32 F9_32 108.5(14) . . ?
F7_32 C4_32 F8_32 103.6(14) . . ?
F9_32 C4_32 F8_32 107.9(14) . . ?
F7_32 C4_32 C1_32 109.9(12) . . ?
F9_32 C4_32 C1_32 115.1(15) . . ?
F8_32 C4_32 C1_32 111.3(13) . . ?
C1_33 O1_33 Al11 147(2) . . ?
O1_33 C1_33 C3_33 108.6(15) . . ?
O1_33 C1_33 C4_33 109.5(16) . . ?
C3_33 C1_33 C4_33 110.0(9) . . ?
O1_33 C1_33 C2_33 110.0(16) . . ?
C3_33 C1_33 C2_33 109.0(9) . . ?
C4_33 C1_33 C2_33 109.7(9) . . ?
F2_33 C2_33 F1_33 105.2(7) . . ?
F2_33 C2_33 F3_33 108.8(12) . . ?
F1_33 C2_33 F3_33 111.2(8) . . ?
F2_33 C2_33 C1_33 112.8(10) . . ?
F1_33 C2_33 C1_33 110.2(7) . . ?
F3_33 C2_33 C1_33 108.7(11) . . ?
F5_33 C3_33 F6_33 108.0(7) . . ?
F5_33 C3_33 F4_33 109.6(8) . . ?
F6_33 C3_33 F4_33 107.0(12) . . ?
F5_33 C3_33 C1_33 110.3(7) . . ?
F6_33 C3_33 C1_33 111.5(11) . . ?
F4_33 C3_33 C1_33 110.4(10) . . ?
F8_33 C4_33 F7_33 106.3(10) . . ?
F8_33 C4_33 F9_33 105.2(14) . . ?
F7_33 C4_33 F9_33 109.3(8) . . ?
F8_33 C4_33 C1_33 114.3(11) . . ?
F7_33 C4_33 C1_33 110.5(7) . . ?
F9_33 C4_33 C1_33 111.0(11) . . ?
C1_34 O1_34 Al12 146.3(8) . . ?
O1_34 C1_34 C3_34 110.1(10) . . ?
O1_34 C1_34 C2_34 106.9(9) . . ?
C3_34 C1_34 C2_34 109.8(10) . . ?
O1_34 C1_34 C4_34 109.5(9) . . ?
C3_34 C1_34 C4_34 110.6(10) . . ?
C2_34 C1_34 C4_34 109.8(9) . . ?
F3_34 C2_34 F1_34 107.8(10) . . ?
F3_34 C2_34 F2_34 106.9(9) . . ?
F1_34 C2_34 F2_34 107.4(9) . . ?
F3_34 C2_34 C1_34 112.5(9) . . ?
F1_34 C2_34 C1_34 111.0(9) . . ?
F2_34 C2_34 C1_34 111.0(9) . . ?
F4_34 C3_34 F5_34 106.3(11) . . ?
F4_34 C3_34 F6_34 106.4(10) . . ?
F5_34 C3_34 F6_34 107.2(10) . . ?
F4_34 C3_34 C1_34 111.8(10) . . ?
F5_34 C3_34 C1_34 112.3(10) . . ?
F6_34 C3_34 C1_34 112.3(10) . . ?
F9_34 C4_34 F7_34 108.9(9) . . ?
F9_34 C4_34 F8_34 107.6(10) . . ?
F7_34 C4_34 F8_34 107.2(9) . . ?
F9_34 C4_34 C1_34 111.4(9) . . ?
F7_34 C4_34 C1_34 110.0(9) . . ?
F8_34 C4_34 C1_34 111.5(9) . . ?
C1_35 O1_35 Al12 146.9(9) . . ?
O1_35 C1_35 C3_35 109.5(11) . . ?
O1_35 C1_35 C2_35 107.4(10) . . ?
C3_35 C1_35 C2_35 110.5(11) . . ?
O1_35 C1_35 C4_35 110.6(11) . . ?
C3_35 C1_35 C4_35 109.7(12) . . ?
C2_35 C1_35 C4_35 109.2(10) . . ?
F1_35 C2_35 F3_35 108.3(10) . . ?
F1_35 C2_35 F2_35 107.5(9) . . ?
F3_35 C2_35 F2_35 107.8(9) . . ?
F1_35 C2_35 C1_35 110.6(9) . . ?
F3_35 C2_35 C1_35 111.4(9) . . ?
F2_35 C2_35 C1_35 111.1(10) . . ?
F4_35 C3_35 F5_35 105.5(13) . . ?
F4_35 C3_35 F6_35 109.1(12) . . ?
F5_35 C3_35 F6_35 108.0(13) . . ?
F4_35 C3_35 C1_35 112.2(11) . . ?
F5_35 C3_35 C1_35 110.8(12) . . ?
F6_35 C3_35 C1_35 111.0(11) . . ?
F9_35 C4_35 F7_35 110.2(15) . . ?
F9_35 C4_35 F8_35 109.0(17) . . ?
F7_35 C4_35 F8_35 107.5(12) . . ?
F9_35 C4_35 C1_35 107.8(14) . . ?
F7_35 C4_35 C1_35 111.2(12) . . ?
F8_35 C4_35 C1_35 111.0(11) . . ?
C1_36 O1_36 Al12 140(4) . . ?
O1_36 C1_36 C3_36 111(3) . . ?
O1_36 C1_36 C2_36 108(3) . . ?
C3_36 C1_36 C2_36 110(2) . . ?
O1_36 C1_36 C4_36 104(3) . . ?
C3_36 C1_36 C4_36 114(2) . . ?
C2_36 C1_36 C4_36 108(2) . . ?
F3_36 C2_36 F2_36 111(3) . . ?
F3_36 C2_36 F1_36 110(3) . . ?
F2_36 C2_36 F1_36 106(3) . . ?
F3_36 C2_36 C1_36 112(3) . . ?
F2_36 C2_36 C1_36 109(3) . . ?
F1_36 C2_36 C1_36 108(3) . . ?
F6_36 C3_36 F4_36 106(3) . . ?
F6_36 C3_36 F5_36 104(3) . . ?
F4_36 C3_36 F5_36 106(3) . . ?
F6_36 C3_36 C1_36 114(3) . . ?
F4_36 C3_36 C1_36 111(3) . . ?
F5_36 C3_36 C1_36 114(3) . . ?
F8_36 C4_36 F7_36 112(3) . . ?
F8_36 C4_36 F9_36 105(3) . . ?
F7_36 C4_36 F9_36 107(3) . . ?
F8_36 C4_36 C1_36 116(3) . . ?
F7_36 C4_36 C1_36 111(3) . . ?
F9_36 C4_36 C1_36 107(3) . . ?
C1_37 O1_37 Al12 146.2(9) . . ?
O1_37 C1_37 C2_37 112.1(10) . . ?
O1_37 C1_37 C4_37 109.8(10) . . ?
C2_37 C1_37 C4_37 111.4(9) . . ?
O1_37 C1_37 C3_37 105.8(9) . . ?
C2_37 C1_37 C3_37 109.0(9) . . ?
C4_37 C1_37 C3_37 108.7(9) . . ?
F3_37 C2_37 F2_37 107.6(9) . . ?
F3_37 C2_37 F1_37 106.2(10) . . ?
F2_37 C2_37 F1_37 108.1(9) . . ?
F3_37 C2_37 C1_37 109.8(9) . . ?
F2_37 C2_37 C1_37 111.2(9) . . ?
F1_37 C2_37 C1_37 113.7(10) . . ?
F4_37 C3_37 F5_37 110.5(11) . . ?
F4_37 C3_37 F6_37 107.2(8) . . ?
F5_37 C3_37 F6_37 107.3(13) . . ?
F4_37 C3_37 C1_37 110.2(9) . . ?
F5_37 C3_37 C1_37 110.3(11) . . ?
F6_37 C3_37 C1_37 111.2(9) . . ?
F7_37 C4_37 F9_37 110.3(9) . . ?
F7_37 C4_37 F8_37 110.5(10) . . ?
F9_37 C4_37 F8_37 104.5(9) . . ?
F7_37 C4_37 C1_37 111.7(9) . . ?
F9_37 C4_37 C1_37 108.5(8) . . ?
F8_37 C4_37 C1_37 111.2(9) . . ?
C1_38 O1_38 Al9 148.5(10) . . ?
O1_38 C1_38 C4_38 111.1(11) . . ?
O1_38 C1_38 C3_38 110.9(11) . . ?
C4_38 C1_38 C3_38 109.9(10) . . ?
O1_38 C1_38 C2_38 109.2(11) . . ?
C4_38 C1_38 C2_38 111.1(10) . . ?
C3_38 C1_38 C2_38 104.5(11) . . ?
F2_38 C2_38 F1_38 102.8(13) . . ?
F2_38 C2_38 F3_38 110.8(13) . . ?
F1_38 C2_38 F3_38 112.2(13) . . ?
F2_38 C2_38 C1_38 114.2(13) . . ?
F1_38 C2_38 C1_38 109.4(11) . . ?
F3_38 C2_38 C1_38 107.5(11) . . ?
F7_39 F1_38 C2_38 119.8(14) . . ?
C2_38 F3_38 F4_39 139.9(11) . . ?
F5_38 C3_38 F4_38 108.5(14) . . ?
F5_38 C3_38 F6_38 112.2(15) . . ?
F4_38 C3_38 F6_38 118.7(15) . . ?
F5_38 C3_38 C1_38 109.9(12) . . ?
F4_38 C3_38 C1_38 106.1(12) . . ?
F6_38 C3_38 C1_38 100.7(12) . . ?
F8_38 C4_38 F7_38 104.1(13) . . ?
F8_38 C4_38 F9_38 108.4(12) . . ?
F7_38 C4_38 F9_38 108.6(13) . . ?
F8_38 C4_38 C1_38 113.6(12) . . ?
F7_38 C4_38 C1_38 111.2(12) . . ?
F9_38 C4_38 C1_38 110.6(11) . . ?
C1_39 O1_39 Al9 149.3(15) . . ?
O1_39 C1_39 C4_39 110.7(13) . . ?
O1_39 C1_39 C3_39 110.4(11) . . ?
C4_39 C1_39 C3_39 108.0(10) . . ?
O1_39 C1_39 C2_39 108.2(13) . . ?
C4_39 C1_39 C2_39 109.9(10) . . ?
C3_39 C1_39 C2_39 109.5(10) . . ?
F2_39 C2_39 F1_39 104.4(14) . . ?
F2_39 C2_39 F3_39 105.0(14) . . ?
F1_39 C2_39 F3_39 120.7(13) . . ?
F2_39 C2_39 C1_39 111.0(14) . . ?
F1_39 C2_39 C1_39 106.7(10) . . ?
F3_39 C2_39 C1_39 108.9(10) . . ?
F6_39 C3_39 F4_39 111.2(11) . . ?
F6_39 C3_39 F5_39 100.5(11) . . ?
F4_39 C3_39 F5_39 107.3(11) . . ?
F6_39 C3_39 C1_39 116.2(11) . . ?
F4_39 C3_39 C1_39 112.2(10) . . ?
F5_39 C3_39 C1_39 108.3(10) . . ?
C3_39 F4_39 F3_38 137.7(11) . . ?
F9_39 C4_39 F8_39 117.7(12) . . ?
F9_39 C4_39 F7_39 93.8(12) . . ?
F8_39 C4_39 F7_39 102.9(11) . . ?
F9_39 C4_39 C1_39 114.6(11) . . ?
F8_39 C4_39 C1_39 116.7(10) . . ?
F7_39 C4_39 C1_39 106.5(10) . . ?
F1_38 F7_39 C4_39 141.9(15) . . ?
C1_41 O1_41 Al10 148(4) . . ?
O1_41 C1_41 C2_41 110(2) . . ?
O1_41 C1_41 C4_41 110(2) . . ?
C2_41 C1_41 C4_41 109.7(14) . . ?
O1_41 C1_41 C3_41 109(2) . . ?
C2_41 C1_41 C3_41 109.1(14) . . ?
C4_41 C1_41 C3_41 109.1(13) . . ?
F3_41 C2_41 F2_41 107.5(19) . . ?
F3_41 C2_41 F1_41 107.2(17) . . ?
F2_41 C2_41 F1_41 107.7(18) . . ?
F3_41 C2_41 C1_41 110.2(15) . . ?
F2_41 C2_41 C1_41 113.7(19) . . ?
F1_41 C2_41 C1_41 110.3(15) . . ?
F6_41 C3_41 F4_41 109.8(14) . . ?
F6_41 C3_41 F5_41 109.2(14) . . ?
F4_41 C3_41 F5_41 104.5(15) . . ?
F6_41 C3_41 C1_41 111.6(15) . . ?
F4_41 C3_41 C1_41 110.8(14) . . ?
F5_41 C3_41 C1_41 110.6(12) . . ?
F9_41 C4_41 F7_41 108.5(16) . . ?
F9_41 C4_41 F8_41 106.6(14) . . ?
F7_41 C4_41 F8_41 108.7(16) . . ?
F9_41 C4_41 C1_41 109.7(13) . . ?
F7_41 C4_41 C1_41 110.5(14) . . ?
F8_41 C4_41 C1_41 112.8(15) . . ?
C1_42 O1_42 Al11 155(3) . . ?
O1_42 C1_42 C3_42 109.0(18) . . ?
O1_42 C1_42 C4_42 111.6(17) . . ?
C3_42 C1_42 C4_42 109.4(13) . . ?
O1_42 C1_42 C2_42 109.0(16) . . ?
C3_42 C1_42 C2_42 109.8(12) . . ?
C4_42 C1_42 C2_42 108.0(12) . . ?
F3_42 C2_42 F1_42 105.5(15) . . ?
F3_42 C2_42 F2_42 110.6(14) . . ?
F1_42 C2_42 F2_42 105.9(13) . . ?
F3_42 C2_42 C1_42 110.9(13) . . ?
F1_42 C2_42 C1_42 111.2(13) . . ?
F2_42 C2_42 C1_42 112.3(13) . . ?
F4_42 C3_42 F6_42 110.3(15) . . ?
F4_42 C3_42 F5_42 99.1(18) . . ?
F6_42 C3_42 F5_42 105.4(19) . . ?
F4_42 C3_42 C1_42 113.3(14) . . ?
F6_42 C3_42 C1_42 113.1(13) . . ?
F5_42 C3_42 C1_42 114.5(15) . . ?
F9_42 C4_42 F8_42 108(2) . . ?
F9_42 C4_42 F7_42 107.1(16) . . ?
F8_42 C4_42 F7_42 106.3(19) . . ?
F9_42 C4_42 C1_42 113.5(17) . . ?
F8_42 C4_42 C1_42 111.4(19) . . ?
F7_42 C4_42 C1_42 110.4(13) . . ?
C1_43 O1_43 Al12 149(2) . . ?
O1_43 C1_43 C3_43 111.9(17) . . ?
O1_43 C1_43 C4_43 109.7(16) . . ?
C3_43 C1_43 C4_43 109.0(11) . . ?
O1_43 C1_43 C2_43 110.1(16) . . ?
C3_43 C1_43 C2_43 108.5(11) . . ?
C4_43 C1_43 C2_43 107.7(11) . . ?
F1_43 C2_43 F3_43 114.4(12) . . ?
F1_43 C2_43 F2_43 121.7(13) . . ?
F3_43 C2_43 F2_43 100.6(11) . . ?
F1_43 C2_43 C1_43 105.8(11) . . ?
F3_43 C2_43 C1_43 106.8(11) . . ?
F2_43 C2_43 C1_43 106.6(11) . . ?
F4_43 C3_43 F6_43 100.6(11) . . ?
F4_43 C3_43 F5_43 115.7(12) . . ?
F6_43 C3_43 F5_43 117.3(14) . . ?
F4_43 C3_43 C1_43 108.2(11) . . ?
F6_43 C3_43 C1_43 109.3(11) . . ?
F5_43 C3_43 C1_43 105.4(12) . . ?
F9_43 C4_43 F8_43 109(2) . . ?
F9_43 C4_43 F7_43 110.8(17) . . ?
F8_43 C4_43 F7_43 117.7(14) . . ?
F9_43 C4_43 C1_43 108.6(18) . . ?
F8_43 C4_43 C1_43 106.0(14) . . ?
F7_43 C4_43 C1_43 104.6(11) . . ?
C1_44 O1_44 Al9 151(3) . . ?
O1_44 C1_44 C2_44 108.4(16) . . ?
O1_44 C1_44 C3_44 108.6(14) . . ?
C2_44 C1_44 C3_44 108.9(10) . . ?
O1_44 C1_44 C4_44 110.8(17) . . ?
C2_44 C1_44 C4_44 108.9(10) . . ?
C3_44 C1_44 C4_44 111.2(11) . . ?
F1_44 C2_44 F3_44 110.7(13) . . ?
F1_44 C2_44 F2_44 102.2(10) . . ?
F3_44 C2_44 F2_44 108.7(11) . . ?
F1_44 C2_44 C1_44 110.2(11) . . ?
F3_44 C2_44 C1_44 113.5(11) . . ?
F2_44 C2_44 C1_44 110.9(11) . . ?
F6_44 C3_44 F5_44 108.1(11) . . ?
F6_44 C3_44 F4_44 107.6(13) . . ?
F5_44 C3_44 F4_44 109.2(13) . . ?
F6_44 C3_44 C1_44 112.9(11) . . ?
F5_44 C3_44 C1_44 109.1(11) . . ?
F4_44 C3_44 C1_44 110.0(11) . . ?
F8_44 C4_44 F7_44 106.4(13) . . ?
F8_44 C4_44 F9_44 115.5(13) . . ?
F7_44 C4_44 F9_44 107.5(12) . . ?
F8_44 C4_44 C1_44 111.4(11) . . ?
F7_44 C4_44 C1_44 108.7(11) . . ?
F9_44 C4_44 C1_44 107.1(11) . . ?
C1_45 O1_45 Al9 151(2) . . ?
O1_45 C1_45 C2_45 110.4(13) . . ?
O1_45 C1_45 C4_45 108.8(16) . . ?
C2_45 C1_45 C4_45 109.2(10) . . ?
O1_45 C1_45 C3_45 111.3(15) . . ?
C2_45 C1_45 C3_45 110.4(10) . . ?
C4_45 C1_45 C3_45 106.7(10) . . ?
F1_45 C2_45 F3_45 108.4(12) . . ?
F1_45 C2_45 F2_45 113.4(12) . . ?
F3_45 C2_45 F2_45 101.2(11) . . ?
F1_45 C2_45 C1_45 110.8(11) . . ?
F3_45 C2_45 C1_45 110.1(10) . . ?
F2_45 C2_45 C1_45 112.5(10) . . ?
F5_45 C3_45 F6_45 109.8(10) . . ?
F5_45 C3_45 F4_45 103.6(12) . . ?
F6_45 C3_45 F4_45 107.5(11) . . ?
F5_45 C3_45 C1_45 111.5(11) . . ?
F6_45 C3_45 C1_45 113.2(10) . . ?
F4_45 C3_45 C1_45 110.8(9) . . ?
F9_45 C4_45 F8_45 111.8(13) . . ?
F9_45 C4_45 F7_45 104.1(13) . . ?
F8_45 C4_45 F7_45 108.6(13) . . ?
F9_45 C4_45 C1_45 108.9(12) . . ?
F8_45 C4_45 C1_45 112.9(11) . . ?
F7_45 C4_45 C1_45 110.1(11) . . ?
C1_46 O1_46 Al9 138(4) . . ?
O1_46 C1_46 C4_46 109(3) . . ?
O1_46 C1_46 C2_46 114(3) . . ?
C4_46 C1_46 C2_46 107.8(19) . . ?
O1_46 C1_46 C3_46 110(3) . . ?
C4_46 C1_46 C3_46 113(2) . . ?
C2_46 C1_46 C3_46 103.2(19) . . ?
F3_46 C2_46 F1_46 114(3) . . ?
F3_46 C2_46 F2_46 110(3) . . ?
F1_46 C2_46 F2_46 104(3) . . ?
F3_46 C2_46 C1_46 110(2) . . ?
F1_46 C2_46 C1_46 112(2) . . ?
F2_46 C2_46 C1_46 106(2) . . ?
F6_46 C3_46 F4_46 105(3) . . ?
F6_46 C3_46 F5_46 102(3) . . ?
F4_46 C3_46 F5_46 110(3) . . ?
F6_46 C3_46 C1_46 116(3) . . ?
F4_46 C3_46 C1_46 112(2) . . ?
F5_46 C3_46 C1_46 111(2) . . ?
F5_47 F4_46 C3_46 107(3) . . ?
F7_46 C4_46 F8_46 114(3) . . ?
F7_46 C4_46 F9_46 108(3) . . ?
F8_46 C4_46 F9_46 101(3) . . ?
F7_46 C4_46 C1_46 109(2) . . ?
F8_46 C4_46 C1_46 112(2) . . ?
F9_46 C4_46 C1_46 114(3) . . ?
F5_31 F9_46 C4_46 116(4) . . ?
C1_47 O1_47 Al9 142(3) . . ?
O1_47 C1_47 C2_47 114(2) . . ?
O1_47 C1_47 C4_47 109(2) . . ?
C2_47 C1_47 C4_47 110.8(14) . . ?
O1_47 C1_47 C3_47 112(2) . . ?
C2_47 C1_47 C3_47 102.5(13) . . ?
C4_47 C1_47 C3_47 108.6(14) . . ?
F1_47 C2_47 F3_47 102.0(18) . . ?
F1_47 C2_47 F2_47 120(2) . . ?
F3_47 C2_47 F2_47 104.5(18) . . ?
F1_47 C2_47 C1_47 109.9(16) . . ?
F3_47 C2_47 C1_47 109.8(16) . . ?
F2_47 C2_47 C1_47 110.0(16) . . ?
F4_47 C3_47 F6_47 115.7(17) . . ?
F4_47 C3_47 F5_47 99.4(15) . . ?
F6_47 C3_47 F5_47 107.3(17) . . ?
F4_47 C3_47 C1_47 112.7(14) . . ?
F6_47 C3_47 C1_47 106.8(16) . . ?
F5_47 C3_47 C1_47 115.1(15) . . ?
F4_46 F5_47 C3_47 117(3) . . ?
F7_47 C4_47 F8_47 113.6(18) . . ?
F7_47 C4_47 F9_47 98.3(18) . . ?
F8_47 C4_47 F9_47 112.5(18) . . ?
F7_47 C4_47 C1_47 112.1(15) . . ?
F8_47 C4_47 C1_47 111.8(16) . . ?
F9_47 C4_47 C1_47 107.7(15) . . ?
C1_48 O1_48 Al9 151(2) . . ?
O1_48 C1_48 C4_48 109.4(18) . . ?
O1_48 C1_48 C2_48 112.9(18) . . ?
C4_48 C1_48 C2_48 102.1(14) . . ?
O1_48 C1_48 C3_48 110.1(17) . . ?
C4_48 C1_48 C3_48 115.6(15) . . ?
C2_48 C1_48 C3_48 106.5(14) . . ?
F3_48 C2_48 F1_48 109(2) . . ?
F3_48 C2_48 F2_48 110.2(19) . . ?
F1_48 C2_48 F2_48 101.4(18) . . ?
F3_48 C2_48 C1_48 108.4(16) . . ?
F1_48 C2_48 C1_48 117.6(17) . . ?
F2_48 C2_48 C1_48 109.6(16) . . ?
F6_48 C3_48 F4_48 97.5(18) . . ?
F6_48 C3_48 F5_48 90.3(17) . . ?
F4_48 C3_48 F5_48 133(2) . . ?
F6_48 C3_48 C1_48 112.6(19) . . ?
F4_48 C3_48 C1_48 115.1(16) . . ?
F5_48 C3_48 C1_48 103.5(16) . . ?
F7_48 C4_48 F8_48 112.5(19) . . ?
F7_48 C4_48 F9_48 105.1(18) . . ?
F8_48 C4_48 F9_48 105.1(16) . . ?
F7_48 C4_48 C1_48 109.9(15) . . ?
F8_48 C4_48 C1_48 112.4(15) . . ?
F9_48 C4_48 C1_48 111.5(16) . . ?
C1_49 O1_49 Al9 141.9(9) . . ?
O1_49 C1_49 C2_49 107.5(10) . . ?
O1_49 C1_49 C3_49 113.2(11) . . ?
C2_49 C1_49 C3_49 107.0(11) . . ?
O1_49 C1_49 C4_49 109.3(11) . . ?
C2_49 C1_49 C4_49 108.5(10) . . ?
C3_49 C1_49 C4_49 111.2(11) . . ?
F2_49 C2_49 F1_49 104.6(14) . . ?
F2_49 C2_49 F3_49 113.6(13) . . ?
F1_49 C2_49 F3_49 109.2(13) . . ?
F2_49 C2_49 C1_49 110.7(12) . . ?
F1_49 C2_49 C1_49 108.7(11) . . ?
F3_49 C2_49 C1_49 109.8(11) . . ?
F5_49 C3_49 F4_49 108.1(15) . . ?
F5_49 C3_49 F6_49 108.5(14) . . ?
F4_49 C3_49 F6_49 102.7(14) . . ?
F5_49 C3_49 C1_49 116.7(15) . . ?
F4_49 C3_49 C1_49 110.4(12) . . ?
F6_49 C3_49 C1_49 109.5(13) . . ?
F8_49 C4_49 F9_49 104.5(13) . . ?
F8_49 C4_49 F7_49 107.8(13) . . ?
F9_49 C4_49 F7_49 104.7(14) . . ?
F8_49 C4_49 C1_49 115.7(11) . . ?
F9_49 C4_49 C1_49 113.1(12) . . ?
F7_49 C4_49 C1_49 110.3(11) . . ?
C1_50 O1_50 Al9 152(4) . . ?
O1_50 C1_50 C3_50 108(3) . . ?
O1_50 C1_50 C2_50 108(3) . . ?
C3_50 C1_50 C2_50 113.2(16) . . ?
O1_50 C1_50 C4_50 110(3) . . ?
C3_50 C1_50 C4_50 106.1(16) . . ?
C2_50 C1_50 C4_50 112.2(16) . . ?
F2_50 C2_50 F1_50 110(2) . . ?
F2_50 C2_50 F3_50 95.9(18) . . ?
F1_50 C2_50 F3_50 120(2) . . ?
F2_50 C2_50 C1_50 115.5(19) . . ?
F1_50 C2_50 C1_50 106.1(18) . . ?
F3_50 C2_50 C1_50 109.7(18) . . ?
F6_50 C3_50 F4_50 104(2) . . ?
F6_50 C3_50 F5_50 102(2) . . ?
F4_50 C3_50 F5_50 115(2) . . ?
F6_50 C3_50 C1_50 117(2) . . ?
F4_50 C3_50 C1_50 111.6(18) . . ?
F5_50 C3_50 C1_50 106.9(18) . . ?
F9_50 C4_50 F8_50 107(2) . . ?
F9_50 C4_50 F7_50 106(2) . . ?
F8_50 C4_50 F7_50 110(2) . . ?
F9_50 C4_50 C1_50 112.1(17) . . ?
F8_50 C4_50 C1_50 112.1(18) . . ?
F7_50 C4_50 C1_50 109.1(17) . . ?
C2_51 C1_51 C5_51 108.0(12) . . ?
C2_51 C1_51 Al4 102.1(9) . . ?
C5_51 C1_51 Al4 69.9(8) . . ?
C2_51 C1_51 H1_51 126.0 . . ?
C5_51 C1_51 H1_51 126.0 . . ?
Al4 C1_51 H1_51 96.5 . . ?
C1_51 C2_51 C3_51 107.4(12) . . ?
C1_51 C2_51 H2_51 126.3 . . ?
C3_51 C2_51 H2_51 126.3 . . ?
C2_51 C3_51 C4_51 108.5(11) . . ?
C2_51 C3_51 Al3 86.1(10) . . ?
C4_51 C3_51 Al3 95.8(10) . . ?
C2_51 C3_51 H3_51 125.7 . . ?
C4_51 C3_51 H3_51 125.7 . . ?
Al3 C3_51 H3_51 88.3 . . ?
C5_51 C4_51 C3_51 107.2(11) . . ?
C5_51 C4_51 H4_51 126.4 . . ?
C3_51 C4_51 H4_51 126.4 . . ?
C4_51 C5_51 C1_51 108.9(11) . . ?
C4_51 C5_51 Al4 99.8(8) . . ?
C1_51 C5_51 Al4 76.1(8) . . ?
C4_51 C5_51 H5_51 125.6 . . ?
C1_51 C5_51 H5_51 125.6 . . ?
Al4 C5_51 H5_51 93.5 . . ?
C2_52 C1_52 C5_52 107.0(10) . . ?
C2_52 C1_52 C10_52 124.9(14) . . ?
C5_52 C1_52 C10_52 127.9(15) . . ?
C2_52 C1_52 Al3 70.9(8) . . ?
C5_52 C1_52 Al3 69.6(8) . . ?
C10_52 C1_52 Al3 128.6(10) . . ?
C1_52 C2_52 C3_52 109.3(12) . . ?
C1_52 C2_52 C9_52 125.6(14) . . ?
C3_52 C2_52 C9_52 125.0(15) . . ?
C1_52 C2_52 Al3 72.8(8) . . ?
C3_52 C2_52 Al3 68.9(8) . . ?
C9_52 C2_52 Al3 127.0(14) . . ?
C4_52 C3_52 C2_52 107.2(13) . . ?
C4_52 C3_52 C8_52 128.6(17) . . ?
C2_52 C3_52 C8_52 124.2(16) . . ?
C4_52 C3_52 Al3 70.2(12) . . ?
C2_52 C3_52 Al3 73.4(8) . . ?
C8_52 C3_52 Al3 123.4(16) . . ?
C5_52 C4_52 C3_52 108.2(12) . . ?
C5_52 C4_52 C7_52 128.2(16) . . ?
C3_52 C4_52 C7_52 123.6(16) . . ?
C5_52 C4_52 Al3 73.4(11) . . ?
C3_52 C4_52 Al3 71.5(11) . . ?
C7_52 C4_52 Al3 121.0(17) . . ?
C4_52 C5_52 C1_52 108.3(11) . . ?
C4_52 C5_52 C6_52 124.7(15) . . ?
C1_52 C5_52 C6_52 126.9(14) . . ?
C4_52 C5_52 Al3 69.0(12) . . ?
C1_52 C5_52 Al3 72.9(8) . . ?
C6_52 C5_52 Al3 125.2(11) . . ?
C5_52 C6_52 H6A_52 109.5 . . ?
C5_52 C6_52 H6B_52 109.5 . . ?
H6A_52 C6_52 H6B_52 109.5 . . ?
C5_52 C6_52 H6C_52 109.5 . . ?
H6A_52 C6_52 H6C_52 109.5 . . ?
H6B_52 C6_52 H6C_52 109.5 . . ?
C4_52 C7_52 H7A_52 109.5 . . ?
C4_52 C7_52 H7B_52 109.5 . . ?
H7A_52 C7_52 H7B_52 109.5 . . ?
C4_52 C7_52 H7C_52 109.5 . . ?
H7A_52 C7_52 H7C_52 109.5 . . ?
H7B_52 C7_52 H7C_52 109.5 . . ?
C3_52 C8_52 H8A_52 109.5 . . ?
C3_52 C8_52 H8B_52 109.5 . . ?
H8A_52 C8_52 H8B_52 109.5 . . ?
C3_52 C8_52 H8C_52 109.5 . . ?
H8A_52 C8_52 H8C_52 109.5 . . ?
H8B_52 C8_52 H8C_52 109.5 . . ?
C2_52 C9_52 H9A_52 109.5 . . ?
C2_52 C9_52 H9B_52 109.5 . . ?
H9A_52 C9_52 H9B_52 109.5 . . ?
C2_52 C9_52 H9C_52 109.5 . . ?
H9A_52 C9_52 H9C_52 109.5 . . ?
H9B_52 C9_52 H9C_52 109.5 . . ?
C1_52 C10_52 H10A_52 109.5 . . ?
C1_52 C10_52 H10B_52 109.5 . . ?
H10A_52 C10_52 H10B_52 109.5 . . ?
C1_52 C10_52 H10C_52 109.5 . . ?
H10A_52 C10_52 H10C_52 109.5 . . ?
H10B_52 C10_52 H10C_52 109.5 . . ?
C2_53 C1_53 C5_53 106.6(9) . . ?
C2_53 C1_53 C10_53 128.1(13) . . ?
C5_53 C1_53 C10_53 125.1(13) . . ?
C2_53 C1_53 Al6 73.3(6) . . ?
C5_53 C1_53 Al6 69.7(6) . . ?
C10_53 C1_53 Al6 125.7(8) . . ?
C1_53 C2_53 C3_53 108.8(10) . . ?
C1_53 C2_53 C9_53 124.9(13) . . ?
C3_53 C2_53 C9_53 126.3(13) . . ?
C1_53 C2_53 Al6 69.4(6) . . ?
C3_53 C2_53 Al6 72.7(8) . . ?
C9_53 C2_53 Al6 124.1(9) . . ?
C4_53 C3_53 C2_53 108.8(11) . . ?
C4_53 C3_53 C8_53 127.2(13) . . ?
C2_53 C3_53 C8_53 124.1(13) . . ?
C4_53 C3_53 Al6 69.2(11) . . ?
C2_53 C3_53 Al6 70.6(7) . . ?
C8_53 C3_53 Al6 127.2(13) . . ?
C3_53 C4_53 C5_53 107.0(11) . . ?
C3_53 C4_53 C7_53 123.9(13) . . ?
C5_53 C4_53 C7_53 128.8(14) . . ?
C3_53 C4_53 Al6 73.9(11) . . ?
C5_53 C4_53 Al6 69.4(9) . . ?
C7_53 C4_53 Al6 126.4(14) . . ?
C4_53 C5_53 C1_53 108.8(9) . . ?
C4_53 C5_53 C6_53 123.8(13) . . ?
C1_53 C5_53 C6_53 127.3(12) . . ?
C4_53 C5_53 Al6 72.6(10) . . ?
C1_53 C5_53 Al6 71.6(6) . . ?
C6_53 C5_53 Al6 125.4(8) . . ?
C5_53 C6_53 H6A_53 109.5 . . ?
C5_53 C6_53 H6B_53 109.5 . . ?
H6A_53 C6_53 H6B_53 109.5 . . ?
C5_53 C6_53 H6C_53 109.5 . . ?
H6A_53 C6_53 H6C_53 109.5 . . ?
H6B_53 C6_53 H6C_53 109.5 . . ?
C4_53 C7_53 H7A_53 109.5 . . ?
C4_53 C7_53 H7B_53 109.5 . . ?
H7A_53 C7_53 H7B_53 109.5 . . ?
C4_53 C7_53 H7C_53 109.5 . . ?
H7A_53 C7_53 H7C_53 109.5 . . ?
H7B_53 C7_53 H7C_53 109.5 . . ?
C3_53 C8_53 H8A_53 109.5 . . ?
C3_53 C8_53 H8B_53 109.5 . . ?
H8A_53 C8_53 H8B_53 109.5 . . ?
C3_53 C8_53 H8C_53 109.5 . . ?
H8A_53 C8_53 H8C_53 109.5 . . ?
H8B_53 C8_53 H8C_53 109.5 . . ?
C2_53 C9_53 H9A_53 109.5 . . ?
C2_53 C9_53 H9B_53 109.5 . . ?
H9A_53 C9_53 H9B_53 109.5 . . ?
C2_53 C9_53 H9C_53 109.5 . . ?
H9A_53 C9_53 H9C_53 109.5 . . ?
H9B_53 C9_53 H9C_53 109.5 . . ?
C1_53 C10_53 H10A_53 109.5 . . ?
C1_53 C10_53 H10B_53 109.5 . . ?
H10A_53 C10_53 H10B_53 109.5 . . ?
C1_53 C10_53 H10C_53 109.5 . . ?
H10A_53 C10_53 H10C_53 109.5 . . ?
H10B_53 C10_53 H10C_53 109.5 . . ?
C1_54 O1_54 Al9 149(3) . . ?
O1_54 C1_54 C2_54 108.8(19) . . ?
O1_54 C1_54 C4_54 109.7(19) . . ?
C2_54 C1_54 C4_54 109.9(14) . . ?
O1_54 C1_54 C3_54 110(2) . . ?
C2_54 C1_54 C3_54 108.5(14) . . ?
C4_54 C1_54 C3_54 109.5(13) . . ?
F2_54 C2_54 F3_54 107.4(18) . . ?
F2_54 C2_54 F1_54 111.5(17) . . ?
F3_54 C2_54 F1_54 106.4(18) . . ?
F2_54 C2_54 C1_54 111.5(15) . . ?
F3_54 C2_54 C1_54 111.0(15) . . ?
F1_54 C2_54 C1_54 109.0(16) . . ?
F4_54 C3_54 F5_54 107.9(16) . . ?
F4_54 C3_54 F6_54 106.8(17) . . ?
F5_54 C3_54 F6_54 114.1(17) . . ?
F4_54 C3_54 C1_54 110.6(15) . . ?
F5_54 C3_54 C1_54 106.6(13) . . ?
F6_54 C3_54 C1_54 110.8(17) . . ?
F7_54 C4_54 F9_54 106.1(17) . . ?
F7_54 C4_54 F8_54 109.2(18) . . ?
F9_54 C4_54 F8_54 109.9(17) . . ?
F7_54 C4_54 C1_54 108.6(14) . . ?
F9_54 C4_54 C1_54 114.6(15) . . ?
F8_54 C4_54 C1_54 108.3(15) . . ?
C1_55 O1_55 Al11 148(3) . . ?
O1_55 C1_55 C3_55 110(2) . . ?
O1_55 C1_55 C4_55 110(2) . . ?
C3_55 C1_55 C4_55 107.6(15) . . ?
O1_55 C1_55 C2_55 108(2) . . ?
C3_55 C1_55 C2_55 110.3(15) . . ?
C4_55 C1_55 C2_55 110.7(15) . . ?
F3_55 C2_55 F2_55 110.3(18) . . ?
F3_55 C2_55 F1_55 109(2) . . ?
F2_55 C2_55 F1_55 106.2(19) . . ?
F3_55 C2_55 C1_55 109.7(17) . . ?
F2_55 C2_55 C1_55 112.3(16) . . ?
F1_55 C2_55 C1_55 109.3(17) . . ?
F5_55 C3_55 F6_55 106(2) . . ?
F5_55 C3_55 F4_55 102(2) . . ?
F6_55 C3_55 F4_55 105.9(19) . . ?
F5_55 C3_55 C1_55 118.4(19) . . ?
F6_55 C3_55 C1_55 110.7(17) . . ?
F4_55 C3_55 C1_55 112.6(19) . . ?
F9_55 C4_55 F8_55 107.7(19) . . ?
F9_55 C4_55 F7_55 107.0(18) . . ?
F8_55 C4_55 F7_55 108.9(17) . . ?
F9_55 C4_55 C1_55 109.7(17) . . ?
F8_55 C4_55 C1_55 112.0(16) . . ?
F7_55 C4_55 C1_55 111.3(16) . . ?
C2_56 C1_56 C5_56 108.7(13) . . ?
C2_56 C1_56 Al2 80.3(10) . . ?
C5_56 C1_56 Al2 66.0(12) . . ?
C2_56 C1_56 H1_56 125.4 . . ?
C5_56 C1_56 H1_56 125.4 . . ?
Al2 C1_56 H1_56 125.4 . . ?
C1_56 C2_56 C3_56 108.8(13) . . ?
C1_56 C2_56 Al2 63.8(9) . . ?
C3_56 C2_56 Al2 73.0(10) . . ?
C1_56 C2_56 H2_56 125.6 . . ?
C3_56 C2_56 H2_56 125.6 . . ?
Al2 C2_56 H2_56 129.2 . . ?
C2_56 C3_56 C4_56 106.5(15) . . ?
C2_56 C3_56 Al2 72.4(10) . . ?
C4_56 C3_56 Al2 62(2) . . ?
C2_56 C3_56 H3_56 126.8 . . ?
C4_56 C3_56 H3_56 126.8 . . ?
Al2 C3_56 H3_56 129.8 . . ?
C3_56 C4_56 C5_56 109.6(17) . . ?
C3_56 C4_56 Al2 81.5(19) . . ?
C5_56 C4_56 Al2 66.9(19) . . ?
C3_56 C4_56 H4_56 124.9 . . ?
C5_56 C4_56 H4_56 124.9 . . ?
Al2 C4_56 H4_56 124.9 . . ?
C1_56 C5_56 C4_56 106.2(15) . . ?
C1_56 C5_56 Al2 74.6(12) . . ?
C4_56 C5_56 Al2 73(2) . . ?
C1_56 C5_56 H5_56 126.4 . . ?
C4_56 C5_56 H5_56 126.4 . . ?
Al2 C5_56 H5_56 126.4 . . ?
C1_57 O1_57 Al10 151(3) . . ?
O1_57 C1_57 C4_57 108.7(17) . . ?
O1_57 C1_57 C3_57 111.1(18) . . ?
C4_57 C1_57 C3_57 109.8(12) . . ?
O1_57 C1_57 C2_57 108.1(17) . . ?
C4_57 C1_57 C2_57 109.6(11) . . ?
C3_57 C1_57 C2_57 109.6(11) . . ?
F3_57 C2_57 F1_57 108.0(9) . . ?
F3_57 C2_57 F2_57 108.4(10) . . ?
F1_57 C2_57 F2_57 107.2(9) . . ?
F3_57 C2_57 C1_57 110.1(9) . . ?
F1_57 C2_57 C1_57 111.8(10) . . ?
F2_57 C2_57 C1_57 111.1(10) . . ?
F4_57 C3_57 F5_57 108.2(13) . . ?
F4_57 C3_57 F6_57 106.7(16) . . ?
F5_57 C3_57 F6_57 106.7(18) . . ?
F4_57 C3_57 C1_57 111.0(14) . . ?
F5_57 C3_57 C1_57 112.0(12) . . ?
F6_57 C3_57 C1_57 112.0(17) . . ?
F9_57 C4_57 F7_57 107.2(12) . . ?
F9_57 C4_57 F8_57 106.6(14) . . ?
F7_57 C4_57 F8_57 107.6(13) . . ?
F9_57 C4_57 C1_57 110.5(12) . . ?
F7_57 C4_57 C1_57 112.5(13) . . ?
F8_57 C4_57 C1_57 112.0(12) . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
