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#$Date: 2025-04-05 06:18:44 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717866.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_7717866
loop_
_publ_author_name
'Ding, Yi'
'Ma, Yinghua'
'Tang, Yongheng'
'Fu, Yang'
'Wan, Jiayi'
'Xu, Zhiyuan'
'He, Yifei'
'Shi, Zhenhai'
'Nazish, Mohd'
'Wu, Peng'
'Roesky, Herbert W.'
_publ_section_title
;
 The divergent reactivity of β-diketiminato aluminium hydrides with
 organophosphoryl compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3827
_journal_page_last               3832
_journal_paper_doi               10.1039/d4dt03397c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C41 H51 Al N2 O2'
_chemical_formula_sum            'C41 H51 Al N2 O2'
_chemical_formula_weight         630.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2m2w1n
_audit_creation_date             2025-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5775(7)
_cell_length_b                   24.3473(7)
_cell_length_c                   16.4561(5)
_cell_measurement_reflns_used    4095
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.815
_cell_measurement_theta_min      3.834
_cell_volume                     8645.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.805
_diffrn_reflns_theta_min         3.835
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8984.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.677
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.679
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1148
_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)+(0.0200P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3235
_reflns_number_total             4529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03397c2.cif
_cod_data_source_block           cu_myh16_6_0ma_a_sq
_cod_depositor_comments
'Adding full bibliography for 7717864--7717868.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7717866
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C27 = C9-C8 = C26-C25 = C19-C18 = C23-C18 = C23-C22 = C22-C21 = C21-C20 =
 C20-C19 = C25_$1-C27
 1.4 with sigma of 0.01
 C26-C10 = C8-C10
 1.4 with sigma of 0.002
3. Rigid bond restraints
 C10, C8, C26, C9, C27, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C8 \\sim C26 \\sim C27 \\sim C25 \\sim C9: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C8(0.5) H8(0.5) C9(0.5) H9(0.5) C25(0.5) H25(0.5) C26(0.5)
 H26(0.5) C27(0.5) H27(0.5)
6.a Ternary CH refined with riding coordinates:
 C24(H24), C6(H6)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C8(H8), C9(H9), C25(H25), C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x-1/2, -y, z-1/2'
'x-1/2, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'
'x, 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 0.500000 0.22614(8) 0.37049(11) 0.0421(5) Uani 1 2 d S T P . .
N1 N 0.56512(18) 0.22720(16) 0.4449(2) 0.0456(9) Uani 1 1 d . . . . .
O2 O 0.500000 0.16597(19) 0.3183(3) 0.0535(12) Uani 1 2 d S T P . .
O3 O 0.500000 0.27995(19) 0.3028(3) 0.0515(12) Uani 1 2 d S T P . .
C2 C 0.500000 0.2558(3) 0.5548(4) 0.0524(17) Uani 1 2 d S T P . .
H2 H 0.500001 0.273573 0.606254 0.063 Uiso 1 2 calc R U P . .
C1 C 0.6524(3) 0.3243(2) 0.2864(3) 0.0628(14) Uani 1 1 d . . . . .
H1A H 0.693015 0.319010 0.260983 0.094 Uiso 1 1 calc R U . . .
H1B H 0.640801 0.363132 0.283532 0.094 Uiso 1 1 calc R U . . .
H1C H 0.621370 0.302172 0.257577 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6553(2) 0.3062(2) 0.3753(3) 0.0520(12) Uani 1 1 d . . . . .
H24 H 0.614253 0.314012 0.401052 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6683(2) 0.2455(2) 0.3831(3) 0.0501(11) Uani 1 1 d . . . . .
C4 C 0.6263(2) 0.2078(2) 0.4176(3) 0.0482(11) Uani 1 1 d . . . . .
C5 C 0.6401(3) 0.1524(2) 0.4242(4) 0.0645(15) Uani 1 1 d . . . . .
C6 C 0.5977(3) 0.1117(3) 0.4664(5) 0.086(2) Uani 1 1 d . . . . .
H6 H 0.557257 0.130602 0.476030 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5844(3) 0.0607(3) 0.4139(5) 0.099(3) Uani 1 1 d . . . . .
H7A H 0.564037 0.072033 0.363393 0.149 Uiso 1 1 calc R U . . .
H7B H 0.557316 0.035544 0.443798 0.149 Uiso 1 1 calc R U . . .
H7C H 0.623515 0.042127 0.401041 0.149 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.1452(3) 0.2450(5) 0.077(2) Uani 1 2 d DS TU P . .
C11 C 0.7050(4) 0.3396(3) 0.4200(4) 0.091(2) Uani 1 1 d . . . . .
H11A H 0.744380 0.336842 0.390731 0.137 Uiso 1 1 calc R U . . .
H11B H 0.710098 0.325165 0.475218 0.137 Uiso 1 1 calc R U . . .
H11C H 0.692177 0.378198 0.422791 0.137 Uiso 1 1 calc R U . . .
C12 C 0.7237(2) 0.2244(2) 0.3524(3) 0.0587(14) Uani 1 1 d . . . . .
H12 H 0.752336 0.248800 0.327560 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7383(3) 0.1694(3) 0.3568(4) 0.0701(16) Uani 1 1 d . . . . .
H13 H 0.776163 0.156013 0.334916 0.084 Uiso 1 1 calc R U . . .
C14 C 0.6963(3) 0.1338(3) 0.3943(4) 0.0749(18) Uani 1 1 d . . . . .
H14 H 0.706554 0.096017 0.399338 0.090 Uiso 1 1 calc R U . . .
C15 C 0.6239(4) 0.0953(3) 0.5502(5) 0.107(3) Uani 1 1 d . . . . .
H15A H 0.663397 0.075966 0.542933 0.160 Uiso 1 1 calc R U . . .
H15B H 0.594425 0.071121 0.577963 0.160 Uiso 1 1 calc R U . . .
H15C H 0.630660 0.128372 0.582967 0.160 Uiso 1 1 calc R U . . .
C16 C 0.5587(2) 0.2444(2) 0.5217(3) 0.0488(11) Uani 1 1 d . . . . .
C17 C 0.6140(3) 0.2513(3) 0.5752(3) 0.0725(17) Uani 1 1 d . . . . .
H17A H 0.640421 0.218719 0.571141 0.109 Uiso 1 1 calc R U . . .
H17B H 0.600427 0.256074 0.631578 0.109 Uiso 1 1 calc R U . . .
H17C H 0.637436 0.283787 0.557948 0.109 Uiso 1 1 calc R U . . .
C18 C 0.500000 0.3358(3) 0.3010(4) 0.0469(15) Uani 1 2 d DS T P . .
C19 C 0.500000 0.3615(3) 0.2252(4) 0.0536(18) Uani 1 2 d DS T P . .
H19 H 0.500000 0.340565 0.176467 0.064 Uiso 1 2 calc R U P . .
C20 C 0.500000 0.4188(3) 0.2228(4) 0.064(2) Uani 1 2 d DS T P . .
H20 H 0.500000 0.436676 0.171484 0.077 Uiso 1 2 calc R U P . .
C21 C 0.500000 0.4508(3) 0.2929(5) 0.073(2) Uani 1 2 d DS T P . .
H21 H 0.500000 0.489750 0.290098 0.088 Uiso 1 2 calc R U P . .
C22 C 0.500000 0.4238(3) 0.3669(5) 0.069(2) Uani 1 2 d DS T P . .
H22 H 0.500000 0.444865 0.415503 0.082 Uiso 1 2 calc R U P . .
C23 C 0.500000 0.3661(3) 0.3727(4) 0.0543(17) Uani 1 2 d DS T P . .
H23 H 0.500000 0.348364 0.424118 0.065 Uiso 1 2 calc R U P . .
C8 C 0.4386(2) 0.1382(6) 0.2191(7) 0.078(3) Uani 0.5 1 d D U P . .
H8 H 0.408063 0.150602 0.256425 0.094 Uiso 0.5 1 calc R U P . .
C9 C 0.4146(7) 0.1153(5) 0.1456(5) 0.078(3) Uani 0.5 1 d D U P . .
H9 H 0.371610 0.112985 0.133492 0.094 Uiso 0.5 1 calc R U P . .
C25 C 0.4776(7) 0.1042(8) 0.1195(8) 0.087(4) Uani 0.5 1 d D U P . .
H25 H 0.446934 0.091643 0.082394 0.105 Uiso 0.5 1 calc R U P . .
C26 C 0.4542(5) 0.1271(6) 0.1913(7) 0.090(4) Uani 0.5 1 d D U P . .
H26 H 0.411090 0.130113 0.202428 0.108 Uiso 0.5 1 calc R U P . .
C27 C 0.4612(7) 0.0967(9) 0.0936(9) 0.091(4) Uani 0.5 1 d D U P . .
H27 H 0.451817 0.079726 0.043070 0.109 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Al1 N1 97.9(3) 10_655 . ?
O2 Al1 N1 110.11(17) . . ?
O2 Al1 N1 110.11(17) . 10_655 ?
O2 Al1 O3 109.3(2) . . ?
O3 Al1 N1 114.50(16) . . ?
O3 Al1 N1 114.50(16) . 10_655 ?
C4 N1 Al1 118.2(3) . . ?
C16 N1 Al1 123.1(3) . . ?
C16 N1 C4 118.7(4) . . ?
C10 O2 Al1 143.1(5) . . ?
C18 O3 Al1 140.9(4) . . ?
C16 C2 H2 115.8 . . ?
C16 C2 H2 115.8 10_655 . ?
C16 C2 C16 128.3(6) . 10_655 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C1 H1A 109.5 . . ?
C24 C1 H1B 109.5 . . ?
C24 C1 H1C 109.5 . . ?
C1 C24 H24 108.3 . . ?
C1 C24 C11 109.7(5) . . ?
C3 C24 C1 111.7(4) . . ?
C3 C24 H24 108.3 . . ?
C3 C24 C11 110.4(5) . . ?
C11 C24 H24 108.3 . . ?
C4 C3 C24 123.5(5) . . ?
C12 C3 C24 119.3(5) . . ?
C12 C3 C4 117.2(5) . . ?
C3 C4 N1 119.4(4) . . ?
C5 C4 N1 118.7(4) . . ?
C5 C4 C3 121.8(5) . . ?
C4 C5 C6 122.8(5) . . ?
C14 C5 C4 118.5(5) . . ?
C14 C5 C6 118.6(5) . . ?
C5 C6 H6 107.3 . . ?
C5 C6 C7 112.4(6) . . ?
C5 C6 C15 110.9(6) . . ?
C7 C6 H6 107.3 . . ?
C7 C6 C15 111.2(6) . . ?
C15 C6 H6 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C10 C8 109.1(6) . . ?
O2 C10 C8 109.1(6) . 10_655 ?
O2 C10 C26 134.9(6) . . ?
O2 C10 C26 134.9(6) . 10_655 ?
C8 C10 C8 141.7(11) . 10_655 ?
C26 C10 C8 25.9(6) . . ?
C26 C10 C8 25.9(6) 10_655 10_655 ?
C26 C10 C8 115.9(10) 10_655 . ?
C26 C10 C8 115.9(10) . 10_655 ?
C26 C10 C26 90.0(12) . 10_655 ?
C24 C11 H11A 109.5 . . ?
C24 C11 H11B 109.5 . . ?
C24 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12 118.8 . . ?
C13 C12 C3 122.4(5) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(6) . . ?
C14 C13 H13 120.7 . . ?
C5 C14 C13 121.5(6) . . ?
C5 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C2 121.5(5) . . ?
N1 C16 C17 120.6(5) . . ?
C2 C16 C17 117.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C19 117.9(6) . . ?
O3 C18 C23 120.8(5) . . ?
C23 C18 C19 121.3(6) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4(7) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.6(7) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(7) . . ?
C23 C22 H22 118.9 . . ?
C18 C23 C22 118.2(6) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C10 C8 H8 114.8 . . ?
C10 C8 C9 130.4(11) . . ?
C9 C8 H8 114.8 . . ?
C8 C9 H9 123.7 . . ?
C27 C9 C8 112.6(12) . . ?
C27 C9 H9 123.7 . . ?
C26 C25 H25 175.6 10_655 . ?
C26 C25 H25 114.8 . . ?
C26 C25 C26 69.5(7) . 10_655 ?
C27 C25 H25 114.8 10_655 . ?
C27 C25 C26 60.9(7) 10_655 10_655 ?
C27 C25 C26 130.4(11) 10_655 . ?
C10 C26 C25 113.8(11) . . ?
C10 C26 H26 123.1 . . ?
C25 C26 H26 123.1 . . ?
C9 C27 C25 116.8(11) . 10_655 ?
C9 C27 H27 121.6 . . ?
C25 C27 H27 121.6 10_655 . ?
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 N1 1.864(4) . ?
Al1 N1 1.864(4) 10_655 ?
Al1 O2 1.698(5) . ?
Al1 O3 1.719(5) . ?
N1 C4 1.472(6) . ?
N1 C16 1.338(6) . ?
O2 C10 1.308(9) . ?
O3 C18 1.359(7) . ?
C2 H2 0.9500 . ?
C2 C16 1.407(6) 10_655 ?
C2 C16 1.407(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C24 1.529(7) . ?
C24 H24 1.0000 . ?
C24 C3 1.510(7) . ?
C24 C11 1.534(8) . ?
C3 C4 1.409(7) . ?
C3 C12 1.395(7) . ?
C4 C5 1.387(7) . ?
C5 C6 1.517(8) . ?
C5 C14 1.384(8) . ?
C6 H6 1.0000 . ?
C6 C7 1.539(10) . ?
C6 C15 1.543(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C8 1.403(2) 10_655 ?
C10 C8 1.402(2) . ?
C10 C26 1.398(2) 10_655 ?
C10 C26 1.398(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(8) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.493(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(7) . ?
C18 C23 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(7) . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.429(8) . ?
C9 H9 0.9500 . ?
C9 C27 1.397(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.969(18) 10_655 ?
C25 C26 1.401(9) . ?
C25 C27 1.400(9) 10_655 ?
C26 H26 0.9500 . ?
C27 H27 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
Al1 N1 C4 C3 89.8(5) . . . . ?
Al1 N1 C4 C5 -88.0(5) . . . . ?
Al1 N1 C16 C2 8.9(7) . . . . ?
Al1 N1 C16 C17 -171.9(4) . . . . ?
Al1 O2 C10 C8 -89.7(9) . . . . ?
Al1 O2 C10 C8 89.7(9) . . . 10_655 ?
Al1 O2 C10 C26 93.8(13) . . . 10_655 ?
Al1 O2 C10 C26 -93.8(13) . . . . ?
Al1 O3 C18 C19 180.000(1) . . . . ?
Al1 O3 C18 C23 0.000(2) . . . . ?
N1 Al1 N1 C4 159.1(3) 10_655 . . . ?
N1 Al1 N1 C16 -20.4(5) 10_655 . . . ?
N1 Al1 O2 C10 -126.58(15) . . . . ?
N1 Al1 O2 C10 126.59(15) 10_655 . . . ?
N1 Al1 O3 C18 -55.96(16) . . . . ?
N1 Al1 O3 C18 55.96(16) 10_655 . . . ?
N1 C4 C5 C6 -6.7(9) . . . . ?
N1 C4 C5 C14 176.4(5) . . . . ?
O2 Al1 N1 C4 44.3(4) . . . . ?
O2 Al1 N1 C16 -135.3(4) . . . . ?
O2 Al1 O3 C18 180.000(1) . . . . ?
O2 C10 C8 C9 -177.4(14) . . . . ?
O2 C10 C26 C25 -175.8(13) . . . . ?
O3 Al1 N1 C4 -79.3(4) . . . . ?
O3 Al1 N1 C16 101.1(4) . . . . ?
O3 Al1 O2 C10 0.000(1) . . . . ?
O3 C18 C19 C20 180.000(1) . . . . ?
O3 C18 C23 C22 180.000(2) . . . . ?
C1 C24 C3 C4 -116.2(5) . . . . ?
C1 C24 C3 C12 61.5(6) . . . . ?
C24 C3 C4 N1 2.7(7) . . . . ?
C24 C3 C4 C5 -179.6(5) . . . . ?
C24 C3 C12 C13 -179.4(5) . . . . ?
C3 C4 C5 C6 175.6(6) . . . . ?
C3 C4 C5 C14 -1.4(9) . . . . ?
C3 C12 C13 C14 -0.7(9) . . . . ?
C4 N1 C16 C2 -170.7(5) . . . . ?
C4 N1 C16 C17 8.6(7) . . . . ?
C4 C3 C12 C13 -1.6(8) . . . . ?
C4 C5 C6 C7 129.5(6) . . . . ?
C4 C5 C6 C15 -105.3(7) . . . . ?
C4 C5 C14 C13 -1.1(10) . . . . ?
C6 C5 C14 C13 -178.1(6) . . . . ?
C10 C8 C9 C27 1(2) . . . . ?
C11 C24 C3 C4 121.5(6) . . . . ?
C11 C24 C3 C12 -60.7(6) . . . . ?
C12 C3 C4 N1 -175.1(4) . . . . ?
C12 C3 C4 C5 2.6(8) . . . . ?
C12 C13 C14 C5 2.1(10) . . . . ?
C14 C5 C6 C7 -53.6(8) . . . . ?
C14 C5 C6 C15 71.7(9) . . . . ?
C16 N1 C4 C3 -90.6(6) . . . . ?
C16 N1 C4 C5 91.6(6) . . . . ?
C16 C2 C16 N1 10.2(11) 10_655 . . . ?
C16 C2 C16 C17 -169.1(5) 10_655 . . . ?
C18 C19 C20 C21 0.000(2) . . . . ?
C19 C18 C23 C22 0.000(2) . . . . ?
C19 C20 C21 C22 0.000(2) . . . . ?
C20 C21 C22 C23 0.000(2) . . . . ?
C21 C22 C23 C18 0.000(2) . . . . ?
C23 C18 C19 C20 0.000(2) . . . . ?
C8 C10 C8 C9 3(4) 10_655 . . . ?
C8 C10 C26 C25 0.5(16) 10_655 . . . ?
C8 C10 C26 C25 175(4) . . . . ?
C8 C9 C27 C25 -1(3) . . . 10_655 ?
C26 C10 C8 C9 -0.2(19) 10_655 . . . ?
C26 C10 C8 C9 -4.0(17) . . . . ?
C26 C10 C26 C25 -1(2) 10_655 . . . ?
C26 C25 C26 C10 0.9(16) 10_655 . . . ?
C27 C25 C26 C10 0(4) 10_655 . . . ?
