#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:02:08 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573184.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_1573184
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
;
 (Al2 C22 H22 N4)0.333 (Al2 C22 H26 N2 O1)0.667
;
_chemical_formula_sum            'C22 H24.67 Al2 N2.67 O0.67'
_chemical_formula_weight         391.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 104.960(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.87648(19)
_cell_length_b                   14.3894(3)
_cell_length_c                   15.3682(3)
_cell_measurement_reflns_used    16726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4350
_cell_measurement_theta_min      2.6880
_cell_volume                     2110.05(8)
_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      100(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 1.000
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.561
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62841
_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            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       plate
_exptl_crystal_F_000             827
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+3.1079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4455
_reflns_number_total             4841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06940d3.cif
_cod_data_source_block           1pyzthf_wa3538_PL402
_cod_depositor_comments
'Adding full bibliography for 1573178--1573190.cif.'
_cod_original_cell_volume        2110.06(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573184
_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   0.953
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.73855(7) 0.37868(4) 0.26466(5) 0.02436(17) Uani 1 1 d . . . . .
C1 C 0.7960(3) 0.39935(19) 0.15175(17) 0.0354(5) Uani 1 1 d . . . . .
H1A H 0.745522 0.453035 0.119788 0.053 Uiso 1 1 calc R U . . .
H1B H 0.773857 0.344050 0.113486 0.053 Uiso 1 1 calc R U . . .
H1C H 0.897098 0.411173 0.166164 0.053 Uiso 1 1 calc R U . . .
N1 N 0.8072(2) 0.49775(14) 0.33339(14) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.8081(3) 0.49745(16) 0.42124(16) 0.0455(6) Uani 1 1 d . . . . .
C2N C 0.8586(4) 0.5719(2) 0.4696(2) 0.0618(10) Uani 1 1 d . . . . .
H2N H 0.860320 0.571934 0.531687 0.074 Uiso 1 1 calc R U . . .
C3N C 0.9094(4) 0.6501(2) 0.4349(3) 0.0726(13) Uani 1 1 d . . . . .
H3N H 0.947077 0.701321 0.472378 0.087 Uiso 1 1 calc R U . . .
C4N C 0.9032(4) 0.6506(2) 0.3463(3) 0.0690(12) Uani 1 1 d . . . . .
H4N H 0.933464 0.702994 0.318685 0.083 Uiso 1 1 calc R U . . .
C5N C 0.8507(3) 0.57123(19) 0.2963(2) 0.0503(8) Uani 1 1 d . . . . .
H5N H 0.846180 0.569996 0.233812 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7775(2) 0.22326(15) 0.39811(14) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.8409(2) 0.27742(15) 0.34176(15) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.9777(2) 0.25397(19) 0.33823(19) 0.0375(6) Uani 1 1 d . . . . .
H13 H 1.020005 0.288675 0.299682 0.045 Uiso 1 1 calc R U . . .
C14 C 1.0538(3) 0.18192(19) 0.3889(2) 0.0395(6) Uani 1 1 d . . . . .
H14 H 1.146076 0.168237 0.384835 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9940(2) 0.13081(16) 0.44498(16) 0.0304(5) Uani 1 1 d . . . . .
H15 H 1.045416 0.082508 0.481012 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8578(2) 0.15049(15) 0.44841(15) 0.0265(4) Uani 1 1 d . . . . .
H16 H 0.816711 0.113590 0.486073 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4719(2) 0.32656(18) 0.31163(18) 0.0333(5) Uani 1 1 d . . . . .
C22 C 0.5342(2) 0.37803(15) 0.25311(15) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.4469(3) 0.43074(17) 0.18423(17) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.488132 0.464085 0.144253 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3031(3) 0.4362(2) 0.1720(2) 0.0510(8) Uani 1 1 d . . . . .
H24 H 0.247194 0.472690 0.124654 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2430(3) 0.3883(3) 0.2294(3) 0.0738(13) Uani 1 1 d . . . . .
H25 H 0.144669 0.391812 0.222301 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3260(3) 0.3341(3) 0.2984(3) 0.0617(10) Uani 1 1 d . . . . .
H26 H 0.282536 0.301340 0.337517 0.074 Uiso 1 1 calc R U . . .
Al2 Al 0.58159(7) 0.24133(5) 0.40534(5) 0.02900(19) Uani 1 1 d . . . . .
C2 C 0.4832(3) 0.1266(2) 0.4243(2) 0.0426(6) Uani 1 1 d . . . . .
H2A H 0.452322 0.092856 0.367269 0.064 Uiso 1 1 calc R U . . .
H2B H 0.401569 0.142751 0.446417 0.064 Uiso 1 1 calc R U . . .
H2C H 0.546947 0.087322 0.468788 0.064 Uiso 1 1 calc R U . . .
N1A N 0.7236(14) 0.3501(9) 0.5651(9) 0.077(4) Uiso 0.3333 1 d . . P A 1
N2A N 0.6134(12) 0.2944(7) 0.5266(6) 0.0289(19) Uiso 0.3333 1 d . . P A 1
C3A C 0.7208(13) 0.4100(10) 0.6377(9) 0.064(3) Uiso 0.3333 1 d . . P A 1
H3AA H 0.792779 0.454496 0.658974 0.076 Uiso 0.3333 1 calc R U P A 1
C4A C 0.6177(15) 0.4023(10) 0.6737(10) 0.074(3) Uiso 0.3333 1 d . . P A 1
H4A H 0.618820 0.434594 0.727799 0.089 Uiso 0.3333 1 calc R U P A 1
C5A C 0.4965(16) 0.3425(10) 0.6302(9) 0.077(3) Uiso 0.3333 1 d . . P A 1
H5AA H 0.422175 0.335721 0.658484 0.092 Uiso 0.3333 1 calc R U P A 1
C6A C 0.4887(11) 0.2998(8) 0.5561(7) 0.047(2) Uiso 0.3333 1 d . . P A 1
H6A H 0.403436 0.272882 0.522339 0.057 Uiso 0.3333 1 calc R U P A 1
O1B O 0.5824(8) 0.3061(7) 0.5100(5) 0.0304(18) Uiso 0.3333 1 d . . P A 2
C1B C 0.6699(13) 0.2826(8) 0.5974(7) 0.064(3) Uiso 0.3333 1 d D . P A 2
H1BA H 0.767539 0.273568 0.593390 0.077 Uiso 0.3333 1 calc R U P A 2
H1BB H 0.637280 0.223445 0.617927 0.077 Uiso 0.3333 1 calc R U P A 2
C2B C 0.6662(13) 0.3573(7) 0.6638(7) 0.056(3) Uiso 0.3333 1 d D . P A 2
H2BA H 0.753618 0.394335 0.677726 0.068 Uiso 0.3333 1 calc R U P A 2
H2BB H 0.652103 0.331113 0.720433 0.068 Uiso 0.3333 1 calc R U P A 2
C3B C 0.5416(11) 0.4151(8) 0.6151(6) 0.059(3) Uiso 0.3333 1 d D . P A 2
H3BA H 0.458110 0.398622 0.636248 0.071 Uiso 0.3333 1 calc R U P A 2
H3BB H 0.561663 0.482017 0.626902 0.071 Uiso 0.3333 1 calc R U P A 2
C4B C 0.5159(10) 0.3952(7) 0.5174(6) 0.049(2) Uiso 0.3333 1 d D . P A 2
H4BA H 0.414032 0.391902 0.488671 0.058 Uiso 0.3333 1 calc R U P A 2
H4BB H 0.557025 0.444685 0.487392 0.058 Uiso 0.3333 1 calc R U P A 2
O1C O 0.6138(10) 0.3226(6) 0.5192(6) 0.0331(18) Uiso 0.3333 1 d . . P A 3
C1C C 0.7415(10) 0.3226(7) 0.5854(6) 0.040(2) Uiso 0.3333 1 d D . P A 3
H1CA H 0.816075 0.352682 0.563051 0.048 Uiso 0.3333 1 calc R U P A 3
H1CB H 0.770909 0.258431 0.604824 0.048 Uiso 0.3333 1 calc R U P A 3
C2C C 0.7108(14) 0.3768(12) 0.6605(9) 0.071(4) Uiso 0.3333 1 d D . P A 3
H2CA H 0.756135 0.438562 0.664629 0.085 Uiso 0.3333 1 calc R U P A 3
H2CB H 0.747905 0.343835 0.718259 0.085 Uiso 0.3333 1 calc R U P A 3
C3C C 0.5546(13) 0.3878(11) 0.6421(8) 0.068(3) Uiso 0.3333 1 d D . P A 3
H3CA H 0.519393 0.357779 0.689998 0.081 Uiso 0.3333 1 calc R U P A 3
H3CB H 0.528194 0.454312 0.638691 0.081 Uiso 0.3333 1 calc R U P A 3
C4C C 0.4967(11) 0.3407(9) 0.5533(7) 0.053(2) Uiso 0.3333 1 d D . P A 3
H4CA H 0.448879 0.282096 0.561378 0.063 Uiso 0.3333 1 calc R U P A 3
H4CB H 0.429011 0.381600 0.511834 0.063 Uiso 0.3333 1 calc R U P A 3
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'
N N 0.0061 0.0033 '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'
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
C22 Al1 C12 113.62(9) . . ?
C22 Al1 C1 115.96(10) . . ?
C12 Al1 C1 114.61(11) . . ?
C22 Al1 N1 104.22(9) . . ?
C12 Al1 N1 104.98(9) . . ?
C1 Al1 N1 101.29(11) . . ?
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 . . ?
C5N N1 N2 121.0(2) . . ?
C5N N1 Al1 123.4(2) . . ?
N2 N1 Al1 115.62(16) . . ?
C2N N2 N1 117.6(3) . . ?
N2 C2N C3N 124.0(3) . . ?
N2 C2N H2N 118.0 . . ?
C3N C2N H2N 118.0 . . ?
C4N C3N C2N 117.7(3) . . ?
C4N C3N H3N 121.2 . . ?
C2N C3N H3N 121.2 . . ?
C3N C4N C5N 117.7(3) . . ?
C3N C4N H4N 121.2 . . ?
C5N C4N H4N 121.2 . . ?
N1 C5N C4N 122.1(3) . . ?
N1 C5N H5N 119.0 . . ?
C4N C5N H5N 119.0 . . ?
C16 C11 C12 117.7(2) . . ?
C16 C11 Al2 118.87(16) . . ?
C12 C11 Al2 123.38(16) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 Al1 119.97(17) . . ?
C11 C12 Al1 121.98(16) . . ?
C14 C13 C12 122.8(2) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 122.7(2) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
C26 C21 C22 117.5(2) . . ?
C26 C21 Al2 120.0(2) . . ?
C22 C21 Al2 122.41(17) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 Al1 118.59(17) . . ?
C21 C22 Al1 122.90(17) . . ?
C24 C23 C22 122.8(2) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 122.1(3) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
O1B Al2 C2 100.6(3) . . ?
N2A Al2 C2 98.6(3) . . ?
O1B Al2 C11 109.2(2) . . ?
N2A Al2 C11 100.7(3) . . ?
C2 Al2 C11 115.02(11) . . ?
O1B Al2 C21 101.4(3) . . ?
N2A Al2 C21 111.8(3) . . ?
C2 Al2 C21 115.22(11) . . ?
C11 Al2 C21 113.44(10) . . ?
C2 Al2 O1C 108.8(2) . . ?
C11 Al2 O1C 100.5(3) . . ?
C21 Al2 O1C 101.6(3) . . ?
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 . . ?
N2A N1A C3A 121.7(11) . . ?
N1A N2A C6A 119.5(9) . . ?
N1A N2A Al2 123.8(8) . . ?
C6A N2A Al2 112.6(8) . . ?
C4A C3A N1A 117.8(14) . . ?
C4A C3A H3AA 121.1 . . ?
N1A C3A H3AA 121.1 . . ?
C3A C4A C5A 119.5(14) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 122.4(13) . . ?
C6A C5A H5AA 118.8 . . ?
C4A C5A H5AA 118.8 . . ?
C5A C6A N2A 116.9(11) . . ?
C5A C6A H6A 121.6 . . ?
N2A C6A H6A 121.6 . . ?
C1B O1B C4B 108.0(7) . . ?
C1B O1B Al2 123.9(7) . . ?
C4B O1B Al2 127.4(7) . . ?
O1B C1B C2B 110.8(9) . . ?
O1B C1B H1BA 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 108.1 . . ?
C1B C2B C3B 102.6(9) . . ?
C1B C2B H2BA 111.2 . . ?
C3B C2B H2BA 111.2 . . ?
C1B C2B H2BB 111.2 . . ?
C3B C2B H2BB 111.2 . . ?
H2BA C2B H2BB 109.2 . . ?
C4B C3B C2B 107.4(8) . . ?
C4B C3B H3BA 110.2 . . ?
C2B C3B H3BA 110.2 . . ?
C4B C3B H3BB 110.2 . . ?
C2B C3B H3BB 110.2 . . ?
H3BA C3B H3BB 108.5 . . ?
O1B C4B C3B 106.6(8) . . ?
O1B C4B H4BA 110.4 . . ?
C3B C4B H4BA 110.4 . . ?
O1B C4B H4BB 110.4 . . ?
C3B C4B H4BB 110.4 . . ?
H4BA C4B H4BB 108.6 . . ?
C1C O1C C4C 113.6(8) . . ?
C1C O1C Al2 122.0(6) . . ?
C4C O1C Al2 117.3(7) . . ?
O1C C1C C2C 103.8(8) . . ?
O1C C1C H1CA 111.0 . . ?
C2C C1C H1CA 111.0 . . ?
O1C C1C H1CB 111.0 . . ?
C2C C1C H1CB 111.0 . . ?
H1CA C1C H1CB 109.0 . . ?
C1C C2C C3C 108.3(10) . . ?
C1C C2C H2CA 110.0 . . ?
C3C C2C H2CA 110.0 . . ?
C1C C2C H2CB 110.0 . . ?
C3C C2C H2CB 110.0 . . ?
H2CA C2C H2CB 108.4 . . ?
C4C C3C C2C 104.7(9) . . ?
C4C C3C H3CA 110.8 . . ?
C2C C3C H3CA 110.8 . . ?
C4C C3C H3CB 110.8 . . ?
C2C C3C H3CB 110.8 . . ?
H3CA C3C H3CB 108.9 . . ?
O1C C4C C3C 105.4(9) . . ?
O1C C4C H4CA 110.7 . . ?
C3C C4C H4CA 110.7 . . ?
O1C C4C H4CB 110.7 . . ?
C3C C4C H4CB 110.7 . . ?
H4CA C4C H4CB 108.8 . . ?
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
Al1 C22 1.980(2) . ?
Al1 C12 1.982(2) . ?
Al1 C1 1.982(3) . ?
Al1 N1 2.035(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C5N 1.325(3) . ?
N1 N2 1.348(3) . ?
N2 C2N 1.326(4) . ?
C2N C3N 1.393(5) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.347(6) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.399(4) . ?
C4N H4N 0.9500 . ?
C5N H5N 0.9500 . ?
C11 C16 1.416(3) . ?
C11 C12 1.424(3) . ?
C11 Al2 1.984(2) . ?
C12 C13 1.408(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.406(3) . ?
C21 C22 1.422(3) . ?
C21 Al2 1.987(3) . ?
C22 C23 1.403(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Al2 O1B 1.857(7) . ?
Al2 N2A 1.963(9) . ?
Al2 C2 1.975(3) . ?
Al2 O1C 2.060(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1A N2A 1.359(18) . ?
N1A C3A 1.415(16) . ?
N2A C6A 1.419(14) . ?
C3A C4A 1.283(18) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.48(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.279(17) . ?
C5A H5AA 0.9500 . ?
C6A H6A 0.9500 . ?
O1B C1B 1.438(13) . ?
O1B C4B 1.458(13) . ?
C1B C2B 1.490(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.514(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.486(6) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O1C C1C 1.401(14) . ?
O1C C4C 1.411(13) . ?
C1C C2C 1.487(8) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.504(8) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.499(8) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
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
C5N N1 N2 C2N -2.3(4) . . . . ?
Al1 N1 N2 C2N 176.7(2) . . . . ?
N1 N2 C2N C3N 0.5(5) . . . . ?
N2 C2N C3N C4N 1.7(6) . . . . ?
C2N C3N C4N C5N -2.1(6) . . . . ?
N2 N1 C5N C4N 1.9(5) . . . . ?
Al1 N1 C5N C4N -177.1(3) . . . . ?
C3N C4N C5N N1 0.5(6) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
Al2 C11 C12 C13 -176.01(18) . . . . ?
C16 C11 C12 Al1 177.95(15) . . . . ?
Al2 C11 C12 Al1 0.6(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
Al1 C12 C13 C14 -178.3(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C11 -1.8(4) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
Al2 C11 C16 C15 177.74(17) . . . . ?
C26 C21 C22 C23 -1.9(4) . . . . ?
Al2 C21 C22 C23 174.94(18) . . . . ?
C26 C21 C22 Al1 178.0(2) . . . . ?
Al2 C21 C22 Al1 -5.1(3) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
Al1 C22 C23 C24 -178.6(2) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C24 C25 C26 C21 0.0(7) . . . . ?
C22 C21 C26 C25 1.3(6) . . . . ?
Al2 C21 C26 C25 -175.6(3) . . . . ?
C3A N1A N2A C6A 3.6(18) . . . . ?
C3A N1A N2A Al2 159.4(10) . . . . ?
N2A N1A C3A C4A 8(2) . . . . ?
N1A C3A C4A C5A -9(2) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C4A C5A C6A N2A 13.8(19) . . . . ?
N1A N2A C6A C5A -14.4(17) . . . . ?
Al2 N2A C6A C5A -172.7(10) . . . . ?
C2 Al2 O1B C1B 73.1(9) . . . . ?
C11 Al2 O1B C1B -48.3(10) . . . . ?
C21 Al2 O1B C1B -168.2(9) . . . . ?
C2 Al2 O1B C4B -117.7(8) . . . . ?
C11 Al2 O1B C4B 120.9(8) . . . . ?
C21 Al2 O1B C4B 0.9(8) . . . . ?
C4B O1B C1B C2B -1.7(13) . . . . ?
Al2 O1B C1B C2B 169.3(8) . . . . ?
O1B C1B C2B C3B 14.0(14) . . . . ?
C1B C2B C3B C4B -20.9(13) . . . . ?
C1B O1B C4B C3B -11.9(11) . . . . ?
Al2 O1B C4B C3B 177.6(7) . . . . ?
C2B C3B C4B O1B 20.8(12) . . . . ?
C4C O1C C1C C2C -21.1(14) . . . . ?
Al2 O1C C1C C2C -170.7(9) . . . . ?
O1C C1C C2C C3C 13.0(16) . . . . ?
C1C C2C C3C C4C -1.5(18) . . . . ?
C1C O1C C4C C3C 20.5(14) . . . . ?
Al2 O1C C4C C3C 171.6(9) . . . . ?
C2C C3C C4C O1C -10.5(16) . . . . ?
