#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:45:12 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131010
loop_
_publ_author_name
'Dabringhaus, Philipp'
'Zedlitz, Silja'
'Krossing, Ingo'
_publ_section_title
;
 Cationic dialanes with fluxional π-bridged cyclopentadienyl
 ligands.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              187
_journal_page_last               190
_journal_paper_doi               10.1039/d2cc05786g
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         'C16 Al F36 O4, C10 H10 Al'
_chemical_formula_sum            'C26 H10 Al2 F36 O4'
_chemical_formula_weight         1124.30
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V106 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-10-01 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.024(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.578(10)
_cell_length_b                   19.397(10)
_cell_length_c                   19.321(11)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2315
_cell_measurement_theta_min      2.473
_cell_volume                     7265(7)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97744
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.662
_diffrn_reflns_theta_min         1.485
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_recrystallization_method
'layering 1,2-difluorobenzene solution with n-pentane'
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.100
_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_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11190
_refine_ls_number_restraints     4712
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+8.7626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8556
_reflns_number_total             11190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05786g2.cif
_cod_data_source_block           C2c_a
_cod_depositor_comments
'Adding full bibliography for 7131010--7131014.cif.'
_cod_original_cell_volume        7266(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131010
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
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'
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_
_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'
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) . . ?
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) . ?
