#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:45:12 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131011.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_7131011
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         'C24 Al2 F55 O6, C25 H35 Al2, C6 H4 F2'
_chemical_formula_sum            'C55 H39 Al4 F57 O6'
_chemical_formula_weight         1986.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V109 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                113.074(10)
_cell_angle_beta                 102.677(16)
_cell_angle_gamma                96.97(2)
_cell_formula_units_Z            2
_cell_length_a                   13.709(5)
_cell_length_b                   17.095(7)
_cell_length_c                   17.529(6)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3825
_cell_measurement_theta_min      2.2765
_cell_volume                     3587(2)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90757
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.320
_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    0.262
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7241
_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    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_recrystallization_method
'layering solution of complex salt in 1,2-difluorobenzene with n-pentane'
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.198
_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_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         16611
_refine_ls_number_restraints     9454
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+3.5577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12753
_reflns_number_total             16611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05786g2.cif
_cod_data_source_block           P-1_a
_cod_depositor_comments
'Adding full bibliography for 7131010--7131014.cif.'
_cod_database_code               7131011
_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'
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_
_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_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) . . ?
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) . ?
