#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:02:08 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573178.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_1573178
loop_
_publ_author_name
'Lückert, Paula L'
'Gilmer, Jannik'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Donor-free 9,10-dihydro-9,10-dialuminaanthracenes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1039/d4sc06940d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Al4'
_chemical_formula_sum            'C28 H28 Al4'
_chemical_formula_weight         472.42
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.247(3)
_cell_angle_beta                 93.692(3)
_cell_angle_gamma                98.988(3)
_cell_formula_units_Z            6
_cell_length_a                   9.7750(3)
_cell_length_b                   16.6702(6)
_cell_length_c                   25.7105(8)
_cell_measurement_reflns_used    14911
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7910
_cell_measurement_theta_min      2.6840
_cell_volume                     3924.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_publication_material  'IUCr PublCIF online service'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.372
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         16650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0417
_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)+(0.0531P)²+0.4904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13432
_reflns_number_total             16650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06940d3.cif
_cod_data_source_block           12_wa3590_pl413
_cod_depositor_comments
'Adding full bibliography for 1573178--1573190.cif.'
_cod_database_code               1573178
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.985
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
Al1 Al 0.52633(5) 0.00720(3) 0.18884(2) 0.02377(11) Uani 1 1 d . . . . .
Al2 Al 0.53539(5) 0.13791(3) 0.14832(2) 0.02201(11) Uani 1 1 d . . . . .
Al3 Al 0.21589(5) 0.09895(3) 0.20776(2) 0.02437(12) Uani 1 1 d . . . . .
Al4 Al 0.20418(5) -0.01109(3) 0.10789(2) 0.02372(11) Uani 1 1 d . . . . .
C1 C 0.6929(2) -0.03182(14) 0.21117(10) 0.0416(5) Uani 1 1 d . . . . .
H1A H 0.703997 -0.019340 0.251086 0.062 Uiso 1 1 calc R U . . .
H1B H 0.775098 -0.002104 0.200117 0.062 Uiso 1 1 calc R U . . .
H1C H 0.682906 -0.093536 0.193473 0.062 Uiso 1 1 calc R U . . .
C2 C 0.71319(18) 0.19948(12) 0.13677(8) 0.0324(4) Uani 1 1 d . . . . .
H2A H 0.731311 0.175349 0.098741 0.049 Uiso 1 1 calc R U . . .
H2B H 0.788666 0.193773 0.161670 0.049 Uiso 1 1 calc R U . . .
H2C H 0.708383 0.260053 0.144123 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0509(2) 0.13512(14) 0.23942(9) 0.0424(5) Uani 1 1 d . . . . .
H3A H 0.044977 0.122814 0.274274 0.064 Uiso 1 1 calc R U . . .
H3B H -0.032717 0.104080 0.214029 0.064 Uiso 1 1 calc R U . . .
H3C H 0.057490 0.196638 0.245855 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0280(2) -0.07022(14) 0.06275(9) 0.0404(5) Uani 1 1 d . . . . .
H4A H 0.020429 -0.052167 0.029870 0.061 Uiso 1 1 calc R U . . .
H4B H -0.049841 -0.056088 0.083800 0.061 Uiso 1 1 calc R U . . .
H4C H 0.024968 -0.132060 0.051939 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4033(2) 0.19519(11) 0.30686(7) 0.0303(4) Uani 1 1 d . . . . .
H13 H 0.317758 0.202016 0.321692 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5272(2) 0.23090(13) 0.34066(8) 0.0374(5) Uani 1 1 d . . . . .
H14 H 0.525363 0.261140 0.378199 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6540(2) 0.22311(13) 0.32044(8) 0.0374(5) Uani 1 1 d . . . . .
H15 H 0.738958 0.248694 0.343641 0.045 Uiso 1 1 calc R U . . .
C16 C 0.65509(19) 0.17741(12) 0.26581(7) 0.0314(4) Uani 1 1 d . . . . .
H16 H 0.742006 0.171815 0.251907 0.038 Uiso 1 1 calc R U . . .
C17 C 0.40006(18) 0.14929(10) 0.25146(7) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.53064(18) 0.13904(11) 0.23036(7) 0.0250(4) Uani 1 1 d . . . . .
C21 C 0.51536(18) 0.00461(11) 0.10602(7) 0.0247(3) Uani 1 1 d . . . . .
C22 C 0.37980(18) -0.03667(11) 0.07806(7) 0.0237(3) Uani 1 1 d . . . . .
C23 C 0.3711(2) -0.09746(11) 0.02657(7) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.281747 -0.125646 0.007612 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4891(2) -0.11798(12) 0.00222(7) 0.0325(4) Uani 1 1 d . . . . .
H24 H 0.479410 -0.160204 -0.032663 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6209(2) -0.07730(12) 0.02846(7) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.701586 -0.090474 0.011498 0.036 Uiso 1 1 calc R U . . .
C26 C 0.63332(19) -0.01714(11) 0.07978(8) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.723762 0.010351 0.097902 0.034 Uiso 1 1 calc R U . . .
C31 C 0.34302(18) -0.05471(11) 0.19813(7) 0.0242(3) Uani 1 1 d . . . . .
C32 C 0.21122(18) -0.03433(11) 0.18488(7) 0.0265(4) Uani 1 1 d . . . . .
C33 C 0.08922(19) -0.08460(12) 0.19316(8) 0.0302(4) Uani 1 1 d . . . . .
H33 H 0.001092 -0.071423 0.184576 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0942(2) -0.15248(12) 0.21341(8) 0.0336(4) Uani 1 1 d . . . . .
H34 H 0.010628 -0.185651 0.218334 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2219(2) -0.17126(12) 0.22630(9) 0.0372(5) Uani 1 1 d . . . . .
H35 H 0.226489 -0.217285 0.240628 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3446(2) -0.12331(12) 0.21852(8) 0.0324(4) Uani 1 1 d . . . . .
H36 H 0.431482 -0.137762 0.227330 0.039 Uiso 1 1 calc R U . . .
C41 C 0.35644(17) 0.17013(10) 0.12764(7) 0.0229(3) Uani 1 1 d . . . . .
C42 C 0.22342(18) 0.12235(11) 0.13065(7) 0.0263(4) Uani 1 1 d . . . . .
C43 C 0.10132(19) 0.14849(12) 0.11439(8) 0.0321(4) Uani 1 1 d . . . . .
H43 H 0.013107 0.116791 0.116216 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1058(2) 0.21853(13) 0.09592(9) 0.0380(5) Uani 1 1 d . . . . .
H44 H 0.022233 0.234732 0.085106 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2342(2) 0.26458(13) 0.09349(9) 0.0410(5) Uani 1 1 d . . . . .
H45 H 0.238819 0.312820 0.080756 0.049 Uiso 1 1 calc R U . . .
C46 C 0.3570(2) 0.24130(11) 0.10943(8) 0.0298(4) Uani 1 1 d . . . . .
H46 H 0.443814 0.274763 0.107888 0.036 Uiso 1 1 calc R U . . .
Al5 Al 0.43774(5) 0.50281(3) 0.89261(2) 0.02361(11) Uani 1 1 d . . . . .
Al6 Al 0.38157(5) 0.38071(3) 0.79594(2) 0.02381(11) Uani 1 1 d . . . . .
Al7 Al 0.14129(5) 0.52787(3) 0.81034(2) 0.02329(11) Uani 1 1 d . . . . .
Al8 Al 0.07078(5) 0.41361(3) 0.86194(2) 0.02330(11) Uani 1 1 d . . . . .
C5 C 0.61740(19) 0.53310(13) 0.93866(8) 0.0362(4) Uani 1 1 d . . . . .
H5A H 0.636855 0.594623 0.958060 0.054 Uiso 1 1 calc R U . . .
H5B H 0.691345 0.518221 0.915572 0.054 Uiso 1 1 calc R U . . .
H5C H 0.613822 0.501584 0.965381 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5215(2) 0.31831(14) 0.76145(9) 0.0396(5) Uani 1 1 d . . . . .
H6A H 0.488837 0.256892 0.753965 0.059 Uiso 1 1 calc R U . . .
H6B H 0.609037 0.336489 0.786075 0.059 Uiso 1 1 calc R U . . .
H6C H 0.537010 0.330160 0.726956 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0019(2) 0.58557(13) 0.78617(9) 0.0361(4) Uani 1 1 d . . . . .
H7A H -0.086603 0.570179 0.799805 0.054 Uiso 1 1 calc R U . . .
H7B H -0.011540 0.567881 0.746007 0.054 Uiso 1 1 calc R U . . .
H7C H 0.034024 0.647560 0.800584 0.054 Uiso 1 1 calc R U . . .
C8 C -0.12059(19) 0.38697(13) 0.87783(8) 0.0344(4) Uani 1 1 d . . . . .
H8A H -0.152904 0.324936 0.864769 0.052 Uiso 1 1 calc R U . . .
H8B H -0.180931 0.414261 0.859223 0.052 Uiso 1 1 calc R U . . .
H8C H -0.124008 0.408349 0.917493 0.052 Uiso 1 1 calc R U . . .
C51 C 0.44663(17) 0.51486(11) 0.81271(7) 0.0253(4) Uani 1 1 d . . . . .
C52 C 0.33759(17) 0.55235(10) 0.79481(7) 0.0231(3) Uani 1 1 d . . . . .
C53 C 0.37019(18) 0.60642(11) 0.76323(7) 0.0271(4) Uani 1 1 d . . . . .
H53 H 0.299002 0.632070 0.751395 0.032 Uiso 1 1 calc R U . . .
C54 C 0.5035(2) 0.62394(12) 0.74852(8) 0.0327(4) Uani 1 1 d . . . . .
H54 H 0.522001 0.660559 0.726673 0.039 Uiso 1 1 calc R U . . .
C55 C 0.60889(19) 0.58806(12) 0.76570(8) 0.0335(4) Uani 1 1 d . . . . .
H55 H 0.700115 0.600046 0.755854 0.040 Uiso 1 1 calc R U . . .
C56 C 0.58102(18) 0.53454(12) 0.79732(8) 0.0290(4) Uani 1 1 d . . . . .
H56 H 0.654334 0.510313 0.809051 0.035 Uiso 1 1 calc R U . . .
C61 C 0.35698(18) 0.37037(11) 0.87518(7) 0.0249(3) Uani 1 1 d . . . . .
C62 C 0.21331(17) 0.35320(10) 0.88360(7) 0.0230(3) Uani 1 1 d . . . . .
C63 C 0.17203(19) 0.28876(12) 0.90693(8) 0.0308(4) Uani 1 1 d . . . . .
H63 H 0.077483 0.276932 0.913369 0.037 Uiso 1 1 calc R U . . .
C64 C 0.2652(2) 0.24147(13) 0.92099(9) 0.0376(5) Uani 1 1 d . . . . .
H64 H 0.233528 0.198162 0.936793 0.045 Uiso 1 1 calc R U . . .
C65 C 0.4037(2) 0.25693(12) 0.91218(8) 0.0329(4) Uani 1 1 d . . . . .
H65 H 0.466986 0.223965 0.921282 0.039 Uiso 1 1 calc R U . . .
C66 C 0.44868(18) 0.32111(11) 0.88992(7) 0.0281(4) Uani 1 1 d . . . . .
H66 H 0.544038 0.332355 0.884383 0.034 Uiso 1 1 calc R U . . .
C71 C 0.28828(18) 0.56503(11) 0.92244(7) 0.0249(3) Uani 1 1 d . . . . .
C72 C 0.14928(18) 0.54661(11) 0.89575(7) 0.0261(4) Uani 1 1 d . . . . .
C73 C 0.0504(2) 0.59331(12) 0.92193(8) 0.0315(4) Uani 1 1 d . . . . .
H73 H -0.042476 0.581121 0.904478 0.038 Uiso 1 1 calc R U . . .
C74 C 0.0850(2) 0.65619(13) 0.97219(8) 0.0369(4) Uani 1 1 d . . . . .
H74 H 0.016668 0.686411 0.989119 0.044 Uiso 1 1 calc R U . . .
C75 C 0.2205(2) 0.67456(13) 0.99754(8) 0.0383(5) Uani 1 1 d . . . . .
H75 H 0.245392 0.718009 1.031907 0.046 Uiso 1 1 calc R U . . .
C76 C 0.3202(2) 0.62983(12) 0.97302(8) 0.0324(4) Uani 1 1 d . . . . .
H76 H 0.412692 0.643566 0.991058 0.039 Uiso 1 1 calc R U . . .
C81 C 0.18993(18) 0.34998(11) 0.75718(7) 0.0251(4) Uani 1 1 d . . . . .
C82 C 0.07917(18) 0.39352(11) 0.77626(7) 0.0252(4) Uani 1 1 d . . . . .
C83 C -0.05326(19) 0.36615(12) 0.74452(8) 0.0310(4) Uani 1 1 d . . . . .
H83 H -0.127148 0.395473 0.756251 0.037 Uiso 1 1 calc R U . . .
C84 C -0.0772(2) 0.29756(13) 0.69676(8) 0.0384(5) Uani 1 1 d . . . . .
H84 H -0.166667 0.279992 0.676032 0.046 Uiso 1 1 calc R U . . .
C85 C 0.0299(2) 0.25486(13) 0.67946(8) 0.0412(5) Uani 1 1 d . . . . .
H85 H 0.013228 0.206976 0.647154 0.049 Uiso 1 1 calc R U . . .
C86 C 0.1614(2) 0.28116(12) 0.70876(8) 0.0347(4) Uani 1 1 d . . . . .
H86 H 0.234098 0.251677 0.695618 0.042 Uiso 1 1 calc R U . . .
Al9 Al 0.46662(6) 0.19185(4) 0.48263(2) 0.03087(13) Uani 1 1 d . . . . .
Al10 Al 0.45419(5) 0.32085(3) 0.57159(2) 0.02731(12) Uani 1 1 d . . . . .
Al11 Al 0.12416(6) 0.17414(4) 0.52703(2) 0.02968(13) Uani 1 1 d . . . . .
Al12 Al 0.16143(6) 0.28207(4) 0.46785(2) 0.02909(12) Uani 1 1 d . . . . .
C9 C 0.6422(2) 0.15775(16) 0.46173(10) 0.0478(5) Uani 1 1 d . . . . .
H9A H 0.642657 0.099981 0.463705 0.072 Uiso 1 1 calc R U . . .
H9B H 0.719854 0.197719 0.486801 0.072 Uiso 1 1 calc R U . . .
H9C H 0.652237 0.158401 0.424171 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6221(2) 0.38482(14) 0.62106(8) 0.0398(5) Uani 1 1 d . . . . .
H10A H 0.699888 0.354541 0.611858 0.060 Uiso 1 1 calc R U . . .
H10B H 0.605440 0.390043 0.658998 0.060 Uiso 1 1 calc R U . . .
H10C H 0.645212 0.441904 0.617087 0.060 Uiso 1 1 calc R U . . .
C11 C -0.0584(2) 0.11267(14) 0.53442(9) 0.0415(5) Uani 1 1 d . . . . .
H11A H -0.045708 0.076802 0.557781 0.062 Uiso 1 1 calc R U . . .
H11B H -0.103907 0.076615 0.498116 0.062 Uiso 1 1 calc R U . . .
H11C H -0.116761 0.153928 0.551040 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0061(2) 0.30933(17) 0.42856(10) 0.0498(6) Uani 1 1 d . . . . .
H12A H -0.082062 0.277862 0.434302 0.075 Uiso 1 1 calc R U . . .
H12B H 0.015987 0.292944 0.389292 0.075 Uiso 1 1 calc R U . . .
H12C H 0.006443 0.370842 0.442378 0.075 Uiso 1 1 calc R U . . .
C91 C 0.4306(2) 0.18814(12) 0.56217(8) 0.0328(4) Uani 1 1 d . . . . .
C92 C 0.2904(2) 0.15219(12) 0.56590(7) 0.0308(4) Uani 1 1 d . . . . .
C93 C 0.2700(2) 0.09924(13) 0.59908(8) 0.0397(5) Uani 1 1 d . . . . .
H93 H 0.177714 0.073438 0.601379 0.048 Uiso 1 1 calc R U . . .
C94 C 0.3813(3) 0.08334(15) 0.62885(9) 0.0489(6) Uani 1 1 d . . . . .
H94 H 0.363811 0.048187 0.651670 0.059 Uiso 1 1 calc R U . . .
C95 C 0.5166(3) 0.11826(14) 0.62539(9) 0.0466(5) Uani 1 1 d . . . . .
H95 H 0.592355 0.107192 0.645595 0.056 Uiso 1 1 calc R U . . .
C96 C 0.5406(2) 0.16941(13) 0.59231(8) 0.0390(5) Uani 1 1 d . . . . .
H96 H 0.634024 0.192781 0.589686 0.047 Uiso 1 1 calc R U . . .
C101 C 0.47560(19) 0.32404(12) 0.49062(7) 0.0283(4) Uani 1 1 d . . . . .
C102 C 0.35373(19) 0.33756(11) 0.46320(7) 0.0280(4) Uani 1 1 d . . . . .
C103 C 0.3711(2) 0.39368(12) 0.43189(8) 0.0336(4) Uani 1 1 d . . . . .
H103 H 0.291214 0.403455 0.413317 0.040 Uiso 1 1 calc R U . . .
C104 C 0.5031(2) 0.43555(13) 0.42736(9) 0.0401(5) Uani 1 1 d . . . . .
H104 H 0.511778 0.472807 0.405579 0.048 Uiso 1 1 calc R U . . .
C105 C 0.6207(2) 0.42327(13) 0.45420(8) 0.0375(5) Uani 1 1 d . . . . .
H105 H 0.710262 0.452442 0.451462 0.045 Uiso 1 1 calc R U . . .
C106 C 0.6070(2) 0.36788(12) 0.48524(8) 0.0332(4) Uani 1 1 d . . . . .
H106 H 0.688466 0.359140 0.503436 0.040 Uiso 1 1 calc R U . . .
C111 C 0.2933(2) 0.13000(12) 0.43376(8) 0.0317(4) Uani 1 1 d . . . . .
C112 C 0.1576(2) 0.14849(12) 0.44331(8) 0.0329(4) Uani 1 1 d . . . . .
C113 C 0.0419(2) 0.10033(13) 0.40488(8) 0.0382(5) Uani 1 1 d . . . . .
H113 H -0.048583 0.112487 0.410990 0.046 Uiso 1 1 calc R U . . .
C114 C 0.0579(3) 0.03587(14) 0.35855(9) 0.0451(5) Uani 1 1 d . . . . .
H114 H -0.021000 0.003755 0.333341 0.054 Uiso 1 1 calc R U . . .
C115 C 0.1890(3) 0.01862(14) 0.34927(9) 0.0477(6) Uani 1 1 d . . . . .
H115 H 0.200351 -0.025210 0.317315 0.057 Uiso 1 1 calc R U . . .
C116 C 0.3044(2) 0.06460(13) 0.38612(8) 0.0408(5) Uani 1 1 d . . . . .
H116 H 0.393764 0.051392 0.378865 0.049 Uiso 1 1 calc R U . . .
C121 C 0.27092(18) 0.35373(12) 0.58713(7) 0.0278(4) Uani 1 1 d . . . . .
C122 C 0.14332(19) 0.31008(12) 0.55298(7) 0.0298(4) Uani 1 1 d . . . . .
C123 C 0.0203(2) 0.34275(13) 0.56619(8) 0.0357(4) Uani 1 1 d . . . . .
H123 H -0.065554 0.313957 0.544395 0.043 Uiso 1 1 calc R U . . .
C124 C 0.0213(2) 0.41543(14) 0.60992(9) 0.0421(5) Uani 1 1 d . . . . .
H124 H -0.062275 0.436895 0.617250 0.050 Uiso 1 1 calc R U . . .
C125 C 0.1448(2) 0.45642(13) 0.64275(9) 0.0404(5) Uani 1 1 d . . . . .
H125 H 0.146165 0.506092 0.672943 0.048 Uiso 1 1 calc R U . . .
C126 C 0.2670(2) 0.42526(12) 0.63179(8) 0.0328(4) Uani 1 1 d . . . . .
H126 H 0.350549 0.453445 0.655379 0.039 Uiso 1 1 calc R U . . .
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'
H H 0.0000 0.0000 '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'
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 Al1 C31 116.95(9) . . ?
C1 Al1 C21 111.93(9) . . ?
C31 Al1 C21 106.51(7) . . ?
C1 Al1 C18 112.30(8) . . ?
C31 Al1 C18 106.06(7) . . ?
C21 Al1 C18 101.80(7) . . ?
C1 Al1 Al2 123.42(7) . . ?
C31 Al1 Al2 119.62(6) . . ?
C21 Al1 Al2 51.43(5) . . ?
C18 Al1 Al2 50.52(5) . . ?
C2 Al2 C41 120.08(8) . . ?
C2 Al2 C18 112.20(8) . . ?
C41 Al2 C18 105.44(7) . . ?
C2 Al2 C21 109.65(7) . . ?
C41 Al2 C21 105.95(7) . . ?
C18 Al2 C21 101.83(7) . . ?
C2 Al2 Al1 121.26(7) . . ?
C41 Al2 Al1 118.63(5) . . ?
C18 Al2 Al1 51.34(5) . . ?
C21 Al2 Al1 50.64(5) . . ?
C3 Al3 C17 118.16(9) . . ?
C3 Al3 C32 114.59(8) . . ?
C17 Al3 C32 104.09(7) . . ?
C3 Al3 C42 108.98(9) . . ?
C17 Al3 C42 107.91(7) . . ?
C32 Al3 C42 101.71(7) . . ?
C3 Al3 Al4 122.93(7) . . ?
C17 Al3 Al4 118.90(5) . . ?
C32 Al3 Al4 51.33(5) . . ?
C42 Al3 Al4 50.51(5) . . ?
C4 Al4 C22 118.13(9) . . ?
C4 Al4 C42 112.23(9) . . ?
C22 Al4 C42 105.83(7) . . ?
C4 Al4 C32 110.55(8) . . ?
C22 Al4 C32 106.27(7) . . ?
C42 Al4 C32 102.52(7) . . ?
C4 Al4 Al3 122.58(7) . . ?
C22 Al4 Al3 119.28(5) . . ?
C42 Al4 Al3 51.67(5) . . ?
C32 Al4 Al3 50.98(5) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al3 C3 H3A 109.5 . . ?
Al3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al4 C4 H4A 109.5 . . ?
Al4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C13 C17 121.95(17) . . ?
C14 C13 H13 119.0 . . ?
C17 C13 H13 119.0 . . ?
C13 C14 C15 120.74(17) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.02(18) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C18 121.74(18) . . ?
C15 C16 H16 119.1 . . ?
C18 C16 H16 119.1 . . ?
C13 C17 C18 117.82(16) . . ?
C13 C17 Al3 118.09(13) . . ?
C18 C17 Al3 124.05(12) . . ?
C16 C18 C17 118.70(16) . . ?
C16 C18 Al2 116.19(12) . . ?
C17 C18 Al2 115.00(13) . . ?
C16 C18 Al1 111.99(13) . . ?
C17 C18 Al1 109.43(11) . . ?
Al2 C18 Al1 78.13(6) . . ?
C26 C21 C22 118.44(15) . . ?
C26 C21 Al1 114.65(13) . . ?
C22 C21 Al1 110.37(11) . . ?
C26 C21 Al2 113.68(12) . . ?
C22 C21 Al2 115.02(12) . . ?
Al1 C21 Al2 77.93(6) . . ?
C23 C22 C21 118.07(15) . . ?
C23 C22 Al4 118.33(13) . . ?
C21 C22 Al4 123.60(12) . . ?
C24 C23 C22 122.01(17) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 120.43(16) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.07(16) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C21 121.97(17) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C36 C31 C32 118.25(15) . . ?
C36 C31 Al1 117.08(13) . . ?
C32 C31 Al1 124.66(13) . . ?
C33 C32 C31 118.37(16) . . ?
C33 C32 Al3 116.23(13) . . ?
C31 C32 Al3 112.48(12) . . ?
C33 C32 Al4 114.98(13) . . ?
C31 C32 Al4 110.22(12) . . ?
Al3 C32 Al4 77.69(6) . . ?
C34 C33 C32 122.02(18) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 119.08(17) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.57(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.70(18) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C46 C41 C42 117.43(16) . . ?
C46 C41 Al2 120.38(13) . . ?
C42 C41 Al2 122.19(13) . . ?
C43 C42 C41 118.76(16) . . ?
C43 C42 Al4 112.86(13) . . ?
C41 C42 Al4 116.86(12) . . ?
C43 C42 Al3 112.07(13) . . ?
C41 C42 Al3 111.36(12) . . ?
Al4 C42 Al3 77.82(6) . . ?
C44 C43 C42 122.22(17) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 118.71(19) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 120.89(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 121.98(17) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
C5 Al5 C71 116.84(9) . . ?
C5 Al5 C61 109.78(8) . . ?
C71 Al5 C61 106.78(7) . . ?
C5 Al5 C51 115.22(8) . . ?
C71 Al5 C51 104.72(7) . . ?
C61 Al5 C51 102.20(7) . . ?
C5 Al5 Al6 124.05(7) . . ?
C71 Al5 Al6 119.06(6) . . ?
C61 Al5 Al6 51.05(5) . . ?
C51 Al5 Al6 51.32(5) . . ?
C6 Al6 C81 117.85(9) . . ?
C6 Al6 C61 112.32(8) . . ?
C81 Al6 C61 104.80(7) . . ?
C6 Al6 C51 111.10(8) . . ?
C81 Al6 C51 107.12(7) . . ?
C61 Al6 C51 102.33(7) . . ?
C6 Al6 Al5 122.69(7) . . ?
C81 Al6 Al5 119.46(6) . . ?
C61 Al6 Al5 51.25(5) . . ?
C51 Al6 Al5 51.25(5) . . ?
C7 Al7 C52 119.99(8) . . ?
C7 Al7 C72 111.06(8) . . ?
C52 Al7 C72 106.48(7) . . ?
C7 Al7 C82 110.20(8) . . ?
C52 Al7 C82 104.91(7) . . ?
C72 Al7 C82 102.66(7) . . ?
C7 Al7 Al8 120.77(6) . . ?
C52 Al7 Al8 119.22(6) . . ?
C72 Al7 Al8 51.21(5) . . ?
C82 Al7 Al8 51.63(5) . . ?
C8 Al8 C62 119.44(8) . . ?
C8 Al8 C72 110.25(8) . . ?
C62 Al8 C72 107.33(7) . . ?
C8 Al8 C82 111.29(8) . . ?
C62 Al8 C82 105.00(7) . . ?
C72 Al8 C82 102.02(7) . . ?
C8 Al8 Al7 120.79(7) . . ?
C62 Al8 Al7 119.77(5) . . ?
C72 Al8 Al7 51.12(5) . . ?
C82 Al8 Al7 51.07(5) . . ?
Al5 C5 H5A 109.5 . . ?
Al5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Al5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al6 C6 H6A 109.5 . . ?
Al6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al7 C7 H7A 109.5 . . ?
Al7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al8 C8 H8A 109.5 . . ?
Al8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Al8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C56 C51 C52 118.18(16) . . ?
C56 C51 Al5 116.57(13) . . ?
C52 C51 Al5 114.66(12) . . ?
C56 C51 Al6 111.57(12) . . ?
C52 C51 Al6 111.23(12) . . ?
Al5 C51 Al6 77.43(6) . . ?
C53 C52 C51 118.12(15) . . ?
C53 C52 Al7 118.51(13) . . ?
C51 C52 Al7 123.33(12) . . ?
C54 C53 C52 122.16(17) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 C53 119.92(17) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 119.68(17) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 121.93(17) . . ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?
C66 C61 C62 118.85(15) . . ?
C66 C61 Al6 111.46(12) . . ?
C62 C61 Al6 112.26(12) . . ?
C66 C61 Al5 116.25(12) . . ?
C62 C61 Al5 113.16(12) . . ?
Al6 C61 Al5 77.70(6) . . ?
C63 C62 C61 117.67(16) . . ?
C63 C62 Al8 118.91(13) . . ?
C61 C62 Al8 123.39(12) . . ?
C64 C63 C62 121.97(17) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C65 C64 C63 120.60(17) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C64 118.98(18) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C65 C66 C61 121.92(17) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
C76 C71 C72 117.99(16) . . ?
C76 C71 Al5 118.27(14) . . ?
C72 C71 Al5 123.74(12) . . ?
C73 C72 C71 118.63(16) . . ?
C73 C72 Al7 114.60(13) . . ?
C71 C72 Al7 112.97(12) . . ?
C73 C72 Al8 113.33(13) . . ?
C71 C72 Al8 112.78(12) . . ?
Al7 C72 Al8 77.67(6) . . ?
C74 C73 C72 121.89(18) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C75 119.22(18) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C76 120.42(18) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 121.85(18) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C86 C81 C82 118.30(17) . . ?
C86 C81 Al6 117.95(14) . . ?
C82 C81 Al6 123.74(12) . . ?
C83 C82 C81 118.48(16) . . ?
C83 C82 Al7 114.82(13) . . ?
C81 C82 Al7 114.06(11) . . ?
C83 C82 Al8 113.84(12) . . ?
C81 C82 Al8 111.35(12) . . ?
Al7 C82 Al8 77.30(6) . . ?
C84 C83 C82 121.35(19) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C85 C84 C83 119.55(18) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C86 120.60(18) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 121.68(19) . . ?
C85 C86 H86 119.2 . . ?
C81 C86 H86 119.2 . . ?
C9 Al9 C111 118.05(10) . . ?
C9 Al9 C91 112.64(9) . . ?
C111 Al9 C91 106.44(8) . . ?
C9 Al9 C101 110.05(9) . . ?
C111 Al9 C101 106.00(8) . . ?
C91 Al9 C101 102.31(7) . . ?
C9 Al9 Al10 122.39(8) . . ?
C111 Al9 Al10 119.52(6) . . ?
C91 Al9 Al10 51.37(5) . . ?
C101 Al9 Al10 51.07(5) . . ?
C10 Al10 C121 119.61(9) . . ?
C10 Al10 C101 110.52(8) . . ?
C121 Al10 C101 105.06(8) . . ?
C10 Al10 C91 110.91(9) . . ?
C121 Al10 C91 106.75(8) . . ?
C101 Al10 C91 102.51(8) . . ?
C10 Al10 Al9 121.32(7) . . ?
C121 Al10 Al9 119.05(6) . . ?
C101 Al10 Al9 51.68(5) . . ?
C91 Al10 Al9 50.96(5) . . ?
C11 Al11 C92 116.70(9) . . ?
C11 Al11 C112 111.10(9) . . ?
C92 Al11 C112 107.03(8) . . ?
C11 Al11 C122 114.15(9) . . ?
C92 Al11 C122 105.02(8) . . ?
C112 Al11 C122 101.49(8) . . ?
C11 Al11 Al12 124.31(7) . . ?
C92 Al11 Al12 118.99(6) . . ?
C112 Al11 Al12 50.81(6) . . ?
C122 Al11 Al12 50.82(5) . . ?
C12 Al12 C102 117.97(9) . . ?
C12 Al12 C112 111.05(10) . . ?
C102 Al12 C112 106.89(8) . . ?
C12 Al12 C122 112.06(9) . . ?
C102 Al12 C122 105.44(7) . . ?
C112 Al12 C122 102.08(8) . . ?
C12 Al12 Al11 122.59(8) . . ?
C102 Al12 Al11 119.44(6) . . ?
C112 Al12 Al11 50.93(5) . . ?
C122 Al12 Al11 51.29(5) . . ?
Al9 C9 H9A 109.5 . . ?
Al9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Al9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al10 C10 H10A 109.5 . . ?
Al10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al11 C11 H11A 109.5 . . ?
Al11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Al11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Al12 C12 H12A 109.5 . . ?
Al12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Al12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C96 C91 C92 118.73(18) . . ?
C96 C91 Al9 115.75(14) . . ?
C92 C91 Al9 113.77(13) . . ?
C96 C91 Al10 112.09(14) . . ?
C92 C91 Al10 111.71(14) . . ?
Al9 C91 Al10 77.67(7) . . ?
C93 C92 C91 117.71(19) . . ?
C93 C92 Al11 118.76(15) . . ?
C91 C92 Al11 123.53(14) . . ?
C94 C93 C92 121.8(2) . . ?
C94 C93 H93 119.1 . . ?
C92 C93 H93 119.1 . . ?
C95 C94 C93 120.5(2) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C96 C95 C94 119.2(2) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C95 C96 C91 122.0(2) . . ?
C95 C96 H96 119.0 . . ?
C91 C96 H96 119.0 . . ?
C106 C101 C102 118.70(17) . . ?
C106 C101 Al10 113.39(13) . . ?
C102 C101 Al10 114.04(12) . . ?
C106 C101 Al9 114.91(14) . . ?
C102 C101 Al9 111.54(12) . . ?
Al10 C101 Al9 77.25(7) . . ?
C103 C102 C101 118.00(16) . . ?
C103 C102 Al12 118.58(14) . . ?
C101 C102 Al12 123.42(13) . . ?
C104 C103 C102 121.58(19) . . ?
C104 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
C105 C104 C103 120.55(19) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C106 119.23(18) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
C105 C106 C101 121.94(19) . . ?
C105 C106 H106 119.0 . . ?
C101 C106 H106 119.0 . . ?
C116 C111 C112 117.59(18) . . ?
C116 C111 Al9 117.99(16) . . ?
C112 C111 Al9 124.41(14) . . ?
C113 C112 C111 119.04(18) . . ?
C113 C112 Al12 113.67(15) . . ?
C111 C112 Al12 110.98(13) . . ?
C113 C112 Al11 115.47(14) . . ?
C111 C112 Al11 112.46(13) . . ?
Al12 C112 Al11 78.26(7) . . ?
C114 C113 C112 121.3(2) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C115 C114 C113 119.5(2) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.6(2) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 121.9(2) . . ?
C115 C116 H116 119.0 . . ?
C111 C116 H116 119.0 . . ?
C126 C121 C122 118.42(17) . . ?
C126 C121 Al10 118.52(14) . . ?
C122 C121 Al10 122.98(13) . . ?
C123 C122 C121 117.90(17) . . ?
C123 C122 Al12 111.17(14) . . ?
C121 C122 Al12 113.44(12) . . ?
C123 C122 Al11 116.63(13) . . ?
C121 C122 Al11 113.22(14) . . ?
Al12 C122 Al11 77.89(7) . . ?
C124 C123 C122 122.00(19) . . ?
C124 C123 H123 119.0 . . ?
C122 C123 H123 119.0 . . ?
C125 C124 C123 119.46(19) . . ?
C125 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C124 C125 C126 120.19(19) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 121.98(18) . . ?
C125 C126 H126 119.0 . . ?
C121 C126 H126 119.0 . . ?
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 1.958(2) . ?
Al1 C31 1.9891(17) . ?
Al1 C21 2.1123(18) . ?
Al1 C18 2.1320(18) . ?
Al1 Al2 2.6718(7) . ?
Al2 C2 1.9627(17) . ?
Al2 C41 1.9936(18) . ?
Al2 C18 2.1074(18) . ?
Al2 C21 2.1361(18) . ?
Al3 C3 1.952(2) . ?
Al3 C17 1.9789(18) . ?
Al3 C32 2.1152(18) . ?
Al3 C42 2.1346(18) . ?
Al3 Al4 2.6598(7) . ?
Al4 C4 1.9543(19) . ?
Al4 C22 1.9803(18) . ?
Al4 C42 2.0999(18) . ?
Al4 C32 2.1255(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C13 C14 1.382(3) . ?
C13 C17 1.398(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.410(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.434(2) . ?
C21 C26 1.415(2) . ?
C21 C22 1.430(2) . ?
C22 C23 1.396(2) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.394(2) . ?
C31 C32 1.428(2) . ?
C32 C33 1.413(2) . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.398(2) . ?
C41 C42 1.434(2) . ?
C42 C43 1.413(3) . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Al5 C5 1.960(2) . ?
Al5 C71 1.9861(18) . ?
Al5 C61 2.1265(17) . ?
Al5 C51 2.1285(18) . ?
Al5 Al6 2.6640(7) . ?
Al6 C6 1.947(2) . ?
Al6 C81 1.9803(19) . ?
Al6 C61 2.1204(18) . ?
Al6 C51 2.1307(18) . ?
Al7 C7 1.955(2) . ?
Al7 C52 1.9896(17) . ?
Al7 C72 2.1187(18) . ?
Al7 C82 2.1203(18) . ?
Al7 Al8 2.6588(7) . ?
Al8 C8 1.9519(18) . ?
Al8 C62 1.9840(19) . ?
Al8 C72 2.1213(18) . ?
Al8 C82 2.1368(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C51 C56 1.414(2) . ?
C51 C52 1.433(2) . ?
C52 C53 1.397(2) . ?
C53 C54 1.392(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.411(2) . ?
C61 C62 1.432(2) . ?
C62 C63 1.398(2) . ?
C63 C64 1.390(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.402(2) . ?
C71 C72 1.427(2) . ?
C72 C73 1.415(2) . ?
C73 C74 1.383(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.397(3) . ?
C81 C82 1.429(2) . ?
C82 C83 1.417(2) . ?
C83 C84 1.384(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.380(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.384(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
Al9 C9 1.949(2) . ?
Al9 C111 1.981(2) . ?
Al9 C91 2.114(2) . ?
Al9 C101 2.139(2) . ?
Al9 Al10 2.6592(8) . ?
Al10 C10 1.957(2) . ?
Al10 C121 1.9846(19) . ?
Al10 C101 2.1209(18) . ?
Al10 C91 2.126(2) . ?
Al11 C11 1.964(2) . ?
Al11 C92 1.992(2) . ?
Al11 C112 2.1241(19) . ?
Al11 C122 2.138(2) . ?
Al11 Al12 2.6786(8) . ?
Al12 C12 1.955(2) . ?
Al12 C102 1.9886(19) . ?
Al12 C112 2.120(2) . ?
Al12 C122 2.1235(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C91 C96 1.413(3) . ?
C91 C92 1.429(3) . ?
C92 C93 1.400(3) . ?
C93 C94 1.394(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.379(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.378(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C106 1.412(2) . ?
C101 C102 1.427(3) . ?
C102 C103 1.402(3) . ?
C103 C104 1.397(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.376(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.386(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.401(3) . ?
C111 C112 1.428(3) . ?
C112 C113 1.415(3) . ?
C113 C114 1.384(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.376(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.386(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.396(3) . ?
C121 C122 1.433(3) . ?
C122 C123 1.416(3) . ?
C123 C124 1.385(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.381(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.388(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C18 0.2(3) . . . . ?
C14 C13 C17 C18 0.8(3) . . . . ?
C14 C13 C17 Al3 178.59(15) . . . . ?
C15 C16 C18 C17 1.2(3) . . . . ?
C15 C16 C18 Al2 144.95(16) . . . . ?
C15 C16 C18 Al1 -127.83(17) . . . . ?
C13 C17 C18 C16 -1.7(3) . . . . ?
Al3 C17 C18 C16 -179.36(13) . . . . ?
C13 C17 C18 Al2 -145.86(13) . . . . ?
Al3 C17 C18 Al2 36.51(18) . . . . ?
C13 C17 C18 Al1 128.51(14) . . . . ?
Al3 C17 C18 Al1 -49.13(17) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
Al1 C21 C22 C23 -133.96(14) . . . . ?
Al2 C21 C22 C23 140.21(14) . . . . ?
C26 C21 C22 Al4 -178.03(13) . . . . ?
Al1 C21 C22 Al4 46.97(17) . . . . ?
Al2 C21 C22 Al4 -38.86(18) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
Al4 C22 C23 C24 178.75(14) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
Al1 C21 C26 C25 132.59(16) . . . . ?
Al2 C21 C26 C25 -140.27(15) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
Al1 C31 C32 C33 179.37(13) . . . . ?
C36 C31 C32 Al3 140.18(14) . . . . ?
Al1 C31 C32 Al3 -40.54(18) . . . . ?
C36 C31 C32 Al4 -135.18(14) . . . . ?
Al1 C31 C32 Al4 44.10(18) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
Al3 C32 C33 C34 -138.84(16) . . . . ?
Al4 C32 C33 C34 133.03(16) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
Al1 C31 C36 C35 -179.65(15) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
Al2 C41 C42 C43 -178.95(14) . . . . ?
C46 C41 C42 Al4 141.80(14) . . . . ?
Al2 C41 C42 Al4 -38.19(18) . . . . ?
C46 C41 C42 Al3 -131.40(14) . . . . ?
Al2 C41 C42 Al3 48.61(16) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
Al4 C42 C43 C44 -142.48(17) . . . . ?
Al3 C42 C43 C44 131.89(18) . . . . ?
C42 C43 C44 C45 -0.2(3) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C44 C45 C46 C41 1.1(3) . . . . ?
C42 C41 C46 C45 -1.5(3) . . . . ?
Al2 C41 C46 C45 178.54(16) . . . . ?
C56 C51 C52 C53 -0.1(2) . . . . ?
Al5 C51 C52 C53 143.45(13) . . . . ?
Al6 C51 C52 C53 -131.06(14) . . . . ?
C56 C51 C52 Al7 177.54(13) . . . . ?
Al5 C51 C52 Al7 -38.91(18) . . . . ?
Al6 C51 C52 Al7 46.59(17) . . . . ?
C51 C52 C53 C54 0.6(3) . . . . ?
Al7 C52 C53 C54 -177.20(14) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C54 C55 C56 C51 0.2(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
Al5 C51 C56 C55 -143.14(16) . . . . ?
Al6 C51 C56 C55 130.52(17) . . . . ?
C66 C61 C62 C63 0.9(2) . . . . ?
Al6 C61 C62 C63 133.53(14) . . . . ?
Al5 C61 C62 C63 -140.79(14) . . . . ?
C66 C61 C62 Al8 -177.25(13) . . . . ?
Al6 C61 C62 Al8 -44.65(17) . . . . ?
Al5 C61 C62 Al8 41.04(17) . . . . ?
C61 C62 C63 C64 -0.9(3) . . . . ?
Al8 C62 C63 C64 177.33(16) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C63 C64 C65 C66 1.0(3) . . . . ?
C64 C65 C66 C61 -1.0(3) . . . . ?
C62 C61 C66 C65 0.0(3) . . . . ?
Al6 C61 C66 C65 -132.94(16) . . . . ?
Al5 C61 C66 C65 140.58(15) . . . . ?
C76 C71 C72 C73 -1.1(3) . . . . ?
Al5 C71 C72 C73 177.82(13) . . . . ?
C76 C71 C72 Al7 137.16(14) . . . . ?
Al5 C71 C72 Al7 -43.90(18) . . . . ?
C76 C71 C72 Al8 -137.06(14) . . . . ?
Al5 C71 C72 Al8 41.88(17) . . . . ?
C71 C72 C73 C74 0.4(3) . . . . ?
Al7 C72 C73 C74 -137.26(17) . . . . ?
Al8 C72 C73 C74 136.09(17) . . . . ?
C72 C73 C74 C75 0.5(3) . . . . ?
C73 C74 C75 C76 -0.6(3) . . . . ?
C74 C75 C76 C71 -0.2(3) . . . . ?
C72 C71 C76 C75 1.1(3) . . . . ?
Al5 C71 C76 C75 -177.94(15) . . . . ?
C86 C81 C82 C83 -1.5(2) . . . . ?
Al6 C81 C82 C83 179.28(13) . . . . ?
C86 C81 C82 Al7 -141.41(14) . . . . ?
Al6 C81 C82 Al7 39.35(17) . . . . ?
C86 C81 C82 Al8 133.41(15) . . . . ?
Al6 C81 C82 Al8 -45.83(16) . . . . ?
C81 C82 C83 C84 1.6(3) . . . . ?
Al7 C82 C83 C84 141.23(16) . . . . ?
Al8 C82 C83 C84 -132.24(16) . . . . ?
C82 C83 C84 C85 -0.2(3) . . . . ?
C83 C84 C85 C86 -1.4(3) . . . . ?
C84 C85 C86 C81 1.5(3) . . . . ?
C82 C81 C86 C85 0.0(3) . . . . ?
Al6 C81 C86 C85 179.26(15) . . . . ?
C96 C91 C92 C93 -0.7(3) . . . . ?
Al9 C91 C92 C93 140.87(15) . . . . ?
Al10 C91 C92 C93 -133.48(16) . . . . ?
C96 C91 C92 Al11 178.89(14) . . . . ?
Al9 C91 C92 Al11 -39.58(19) . . . . ?
Al10 C91 C92 Al11 46.07(18) . . . . ?
C91 C92 C93 C94 1.7(3) . . . . ?
Al11 C92 C93 C94 -177.90(17) . . . . ?
C92 C93 C94 C95 -1.5(3) . . . . ?
C93 C94 C95 C96 0.2(3) . . . . ?
C94 C95 C96 C91 0.8(3) . . . . ?
C92 C91 C96 C95 -0.5(3) . . . . ?
Al9 C91 C96 C95 -141.33(18) . . . . ?
Al10 C91 C96 C95 132.11(19) . . . . ?
C106 C101 C102 C103 0.3(3) . . . . ?
Al10 C101 C102 C103 138.06(14) . . . . ?
Al9 C101 C102 C103 -136.74(14) . . . . ?
C106 C101 C102 Al12 -178.93(13) . . . . ?
Al10 C101 C102 Al12 -41.22(18) . . . . ?
Al9 C101 C102 Al12 43.98(17) . . . . ?
C101 C102 C103 C104 0.0(3) . . . . ?
Al12 C102 C103 C104 179.28(15) . . . . ?
C102 C103 C104 C105 -0.6(3) . . . . ?
C103 C104 C105 C106 0.9(3) . . . . ?
C104 C105 C106 C101 -0.6(3) . . . . ?
C102 C101 C106 C105 0.0(3) . . . . ?
Al10 C101 C106 C105 -138.02(16) . . . . ?
Al9 C101 C106 C105 135.66(17) . . . . ?
C116 C111 C112 C113 0.3(3) . . . . ?
Al9 C111 C112 C113 179.19(15) . . . . ?
C116 C111 C112 Al12 -134.53(16) . . . . ?
Al9 C111 C112 Al12 44.38(19) . . . . ?
C116 C111 C112 Al11 139.90(16) . . . . ?
Al9 C111 C112 Al11 -41.2(2) . . . . ?
C111 C112 C113 C114 0.2(3) . . . . ?
Al12 C112 C113 C114 133.85(18) . . . . ?
Al11 C112 C113 C114 -138.29(18) . . . . ?
C112 C113 C114 C115 -0.6(3) . . . . ?
C113 C114 C115 C116 0.6(3) . . . . ?
C114 C115 C116 C111 -0.2(3) . . . . ?
C112 C111 C116 C115 -0.3(3) . . . . ?
Al9 C111 C116 C115 -179.26(17) . . . . ?
C126 C121 C122 C123 0.7(3) . . . . ?
Al10 C121 C122 C123 -175.97(14) . . . . ?
C126 C121 C122 Al12 133.17(15) . . . . ?
Al10 C121 C122 Al12 -43.53(19) . . . . ?
C126 C121 C122 Al11 -140.43(15) . . . . ?
Al10 C121 C122 Al11 42.87(18) . . . . ?
C121 C122 C123 C124 1.2(3) . . . . ?
Al12 C122 C123 C124 -132.25(19) . . . . ?
Al11 C122 C123 C124 141.05(18) . . . . ?
C122 C123 C124 C125 -1.8(3) . . . . ?
C123 C124 C125 C126 0.4(3) . . . . ?
C124 C125 C126 C121 1.6(3) . . . . ?
C122 C121 C126 C125 -2.1(3) . . . . ?
Al10 C121 C126 C125 174.73(15) . . . . ?
