#------------------------------------------------------------------------------
#$Date: 2023-04-12 02:05:04 +0300 (Wed, 12 Apr 2023) $
#$Revision: 282602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712757.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_7712757
loop_
_publ_author_name
'Werner, Luis'
'Hock, Andreas'
'Luz, Christian'
'Riethmann, Melanie'
'Radius, Udo'
_publ_section_title
;
 Subvalent Group 13 Molecules by Carbene-induced Hydrogen Abstraction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00765K
_journal_year                    2023
_chemical_formula_moiety         'C30 H48 Al N'
_chemical_formula_sum            'C30 H48 Al N'
_chemical_formula_weight         449.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1032(2)
_cell_length_b                   16.9744(3)
_cell_length_c                   14.8699(2)
_cell_measurement_reflns_used    11153
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9950
_cell_measurement_theta_min      4.8220
_cell_volume                     2758.11(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13947
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         4.813
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+0.6430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.518
_reflns_Friedel_fraction_full    0.520
_reflns_Friedel_fraction_max     0.520
_reflns_number_gt                3909
_reflns_number_total             3989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00765k2.cif
_cod_data_source_block           compound_15
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7712757
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.45675(4) 0.32705(3) 0.59506(4) 0.01507(13) Uani 1 1 d . . . . .
N8 N 0.53893(14) 0.18684(9) 0.52692(11) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.53787(17) 0.20978(10) 0.43414(13) 0.0160(4) Uani 1 1 d . . . . .
C27 C 0.32660(17) 0.40007(11) 0.49611(14) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.42004(17) 0.45315(10) 0.53859(14) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.62964(18) 0.26237(11) 0.41489(15) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.44321(18) 0.18591(11) 0.36203(14) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.26277(16) 0.37290(11) 0.56502(14) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.41542(18) 0.45671(11) 0.63264(14) 0.0190(4) Uani 1 1 d . . . . .
C24 C 0.32122(17) 0.40476(11) 0.65006(14) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.42953(16) 0.21256(10) 0.56506(13) 0.0147(4) Uani 1 1 d . . . . .
H12 H 0.354870 0.206887 0.516823 0.018 Uiso 1 1 calc R U . . .
C13 C 0.62165(19) 0.05239(11) 0.49849(15) 0.0239(4) Uani 1 1 d . . . . .
H13A H 0.545027 0.035115 0.460329 0.036 Uiso 1 1 calc R U . . .
H13B H 0.663793 0.006820 0.530114 0.036 Uiso 1 1 calc R U . . .
H13C H 0.674120 0.076913 0.459907 0.036 Uiso 1 1 calc R U . . .
C11 C 0.42076(18) 0.15412(11) 0.64415(14) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.35004(18) 0.12245(12) 0.37341(15) 0.0210(4) Uani 1 1 d . . . . .
H17 H 0.370147 0.101962 0.437370 0.025 Uiso 1 1 calc R U . . .
C22 C 0.85065(19) 0.23017(13) 0.46683(16) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.825893 0.174729 0.460812 0.038 Uiso 1 1 calc R U . . .
H22B H 0.919586 0.235876 0.517604 0.038 Uiso 1 1 calc R U . . .
H22C H 0.875374 0.247906 0.410072 0.038 Uiso 1 1 calc R U . . .
C20 C 0.74242(17) 0.28042(12) 0.48566(15) 0.0213(4) Uani 1 1 d . . . . .
H20 H 0.724590 0.264739 0.546780 0.026 Uiso 1 1 calc R U . . .
C9 C 0.59345(17) 0.11239(11) 0.56913(14) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.21766(19) 0.15317(13) 0.35752(17) 0.0271(5) Uani 1 1 d . . . . .
H19A H 0.211738 0.197647 0.398522 0.041 Uiso 1 1 calc R U . . .
H19B H 0.162691 0.110942 0.369954 0.041 Uiso 1 1 calc R U . . .
H19C H 0.194187 0.170479 0.293951 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2872(2) 0.13090(13) 0.64344(17) 0.0277(5) Uani 1 1 d . . . . .
H16A H 0.240096 0.177763 0.654101 0.042 Uiso 1 1 calc R U . . .
H16B H 0.283504 0.092169 0.691758 0.042 Uiso 1 1 calc R U . . .
H16C H 0.252496 0.107927 0.584019 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6192(2) 0.29379(12) 0.32747(15) 0.0245(4) Uani 1 1 d . . . . .
H6 H 0.679707 0.329653 0.314771 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2796(2) 0.39460(14) 0.74060(16) 0.0289(5) Uani 1 1 d . . . . .
H29A H 0.241731 0.342654 0.742766 0.043 Uiso 1 1 calc R U . . .
H29B H 0.219869 0.435632 0.747575 0.043 Uiso 1 1 calc R U . . .
H29C H 0.350249 0.398920 0.790271 0.043 Uiso 1 1 calc R U . . .
C4 C 0.43682(19) 0.21940(12) 0.27553(15) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.372474 0.204465 0.227582 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5032(2) 0.49995(13) 0.48934(17) 0.0282(5) Uani 1 1 d . . . . .
H30A H 0.581713 0.508535 0.530079 0.042 Uiso 1 1 calc R U . . .
H30B H 0.465310 0.550909 0.470781 0.042 Uiso 1 1 calc R U . . .
H30C H 0.516866 0.470917 0.435075 0.042 Uiso 1 1 calc R U . . .
C10 C 0.49383(18) 0.08199(11) 0.62026(14) 0.0189(4) Uani 1 1 d . . . . .
H10A H 0.531654 0.054082 0.676702 0.023 Uiso 1 1 calc R U . . .
H10B H 0.438935 0.044874 0.581210 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2923(2) 0.38525(13) 0.39537(15) 0.0266(5) Uani 1 1 d . . . . .
H31A H 0.366557 0.376411 0.369650 0.040 Uiso 1 1 calc R U . . .
H31B H 0.248285 0.431044 0.365791 0.040 Uiso 1 1 calc R U . . .
H31C H 0.239662 0.338609 0.384864 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5020(2) 0.50211(13) 0.70270(17) 0.0275(5) Uani 1 1 d . . . . .
H32A H 0.470825 0.502992 0.760360 0.041 Uiso 1 1 calc R U . . .
H32B H 0.509163 0.556178 0.681159 0.041 Uiso 1 1 calc R U . . .
H32C H 0.582615 0.476817 0.712385 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5228(2) 0.27414(12) 0.25839(15) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.515722 0.297914 0.199845 0.031 Uiso 1 1 calc R U . . .
C15 C 0.71335(18) 0.12853(13) 0.63601(15) 0.0234(4) Uani 1 1 d . . . . .
H15A H 0.777763 0.142534 0.601562 0.035 Uiso 1 1 calc R U . . .
H15B H 0.737637 0.081191 0.672469 0.035 Uiso 1 1 calc R U . . .
H15C H 0.701025 0.172136 0.676610 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4732(2) 0.18722(12) 0.73864(15) 0.0262(4) Uani 1 1 d . . . . .
H14A H 0.556363 0.206665 0.738988 0.039 Uiso 1 1 calc R U . . .
H14B H 0.475273 0.145584 0.784553 0.039 Uiso 1 1 calc R U . . .
H14C H 0.421486 0.230608 0.752935 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7798(2) 0.36761(13) 0.49103(19) 0.0317(5) Uani 1 1 d . . . . .
H21A H 0.802548 0.383766 0.433015 0.048 Uiso 1 1 calc R U . . .
H21B H 0.849804 0.374986 0.540645 0.048 Uiso 1 1 calc R U . . .
H21C H 0.710971 0.399737 0.502874 0.048 Uiso 1 1 calc R U . . .
C28 C 0.14904(18) 0.32351(12) 0.54899(17) 0.0253(5) Uani 1 1 d . . . . .
H28A H 0.161521 0.277782 0.511464 0.038 Uiso 1 1 calc R U . . .
H28B H 0.080408 0.354932 0.517257 0.038 Uiso 1 1 calc R U . . .
H28C H 0.130859 0.305522 0.607763 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3581(2) 0.05319(13) 0.30759(17) 0.0314(5) Uani 1 1 d . . . . .
H18A H 0.330836 0.070732 0.244474 0.047 Uiso 1 1 calc R U . . .
H18B H 0.305560 0.010053 0.321375 0.047 Uiso 1 1 calc R U . . .
H18C H 0.442920 0.034769 0.315113 0.047 Uiso 1 1 calc R U . . .
H1 H 0.593(3) 0.3449(19) 0.639(2) 0.046(9) Uiso 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 0.0181 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'
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
C12 Al1 C27 109.59(8) . . ?
C12 Al1 C23 100.90(7) . . ?
C27 Al1 C23 36.82(7) . . ?
C12 Al1 C24 124.22(7) . . ?
C27 Al1 C24 61.46(7) . . ?
C23 Al1 C24 36.67(7) . . ?
C12 Al1 C26 143.87(8) . . ?
C27 Al1 C26 36.67(7) . . ?
C23 Al1 C26 60.54(7) . . ?
C24 Al1 C26 60.31(7) . . ?
C12 Al1 C25 159.75(8) . . ?
C27 Al1 C25 60.36(7) . . ?
C23 Al1 C25 60.13(7) . . ?
C24 Al1 C25 36.11(7) . . ?
C26 Al1 C25 35.33(7) . . ?
C12 Al1 H1 112.0(12) . . ?
C27 Al1 H1 128.8(12) . . ?
C23 Al1 H1 146.4(12) . . ?
C24 Al1 H1 113.3(12) . . ?
C26 Al1 H1 93.8(12) . . ?
C25 Al1 H1 86.3(12) . . ?
C2 N8 C9 124.72(15) . . ?
C2 N8 C12 114.72(15) . . ?
C9 N8 C12 112.62(15) . . ?
C3 C2 C7 119.21(18) . . ?
C3 C2 N8 121.88(16) . . ?
C7 C2 N8 118.76(17) . . ?
C23 C27 C26 107.49(17) . . ?
C23 C27 C31 126.48(19) . . ?
C26 C27 C31 125.53(19) . . ?
C23 C27 Al1 72.16(11) . . ?
C26 C27 Al1 74.13(11) . . ?
C31 C27 Al1 125.60(13) . . ?
C25 C26 C27 108.25(17) . . ?
C25 C26 C30 126.4(2) . . ?
C27 C26 C30 125.22(19) . . ?
C25 C26 Al1 73.39(11) . . ?
C27 C26 Al1 69.20(10) . . ?
C30 C26 Al1 125.66(13) . . ?
C6 C7 C2 119.02(19) . . ?
C6 C7 C20 119.50(18) . . ?
C2 C7 C20 121.34(18) . . ?
C4 C3 C2 119.26(19) . . ?
C4 C3 C17 117.75(18) . . ?
C2 C3 C17 122.94(18) . . ?
C24 C23 C27 108.07(17) . . ?
C24 C23 C28 126.37(19) . . ?
C27 C23 C28 125.46(19) . . ?
C24 C23 Al1 71.72(10) . . ?
C27 C23 Al1 71.02(10) . . ?
C28 C23 Al1 125.84(13) . . ?
C26 C25 C24 108.08(17) . . ?
C26 C25 C32 125.4(2) . . ?
C24 C25 C32 126.3(2) . . ?
C26 C25 Al1 71.28(11) . . ?
C24 C25 Al1 69.05(10) . . ?
C32 C25 Al1 121.42(13) . . ?
C23 C24 C25 107.91(17) . . ?
C23 C24 C29 125.90(18) . . ?
C25 C24 C29 125.67(19) . . ?
C23 C24 Al1 71.61(10) . . ?
C25 C24 Al1 74.84(11) . . ?
C29 C24 Al1 125.80(14) . . ?
N8 C12 C11 105.36(14) . . ?
N8 C12 Al1 105.49(11) . . ?
C11 C12 Al1 118.51(13) . . ?
N8 C12 H12 109.0 . . ?
C11 C12 H12 109.0 . . ?
Al1 C12 H12 109.0 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C11 C16 108.11(18) . . ?
C14 C11 C10 111.88(17) . . ?
C16 C11 C10 109.98(16) . . ?
C14 C11 C12 113.33(16) . . ?
C16 C11 C12 110.43(17) . . ?
C10 C11 C12 103.06(15) . . ?
C3 C17 C19 113.11(16) . . ?
C3 C17 C18 110.59(18) . . ?
C19 C17 C18 108.79(17) . . ?
C3 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C20 C21 114.40(18) . . ?
C7 C20 C22 109.69(17) . . ?
C21 C20 C22 109.33(16) . . ?
C7 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
N8 C9 C13 113.03(16) . . ?
N8 C9 C10 102.63(14) . . ?
C13 C9 C10 111.56(16) . . ?
N8 C9 C15 111.19(15) . . ?
C13 C9 C15 107.60(16) . . ?
C10 C9 C15 110.84(17) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 C7 121.72(19) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 C11 107.50(15) . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C5 C4 119.39(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 C12 2.0049(18) . ?
Al1 C27 2.2439(19) . ?
Al1 C23 2.2589(18) . ?
Al1 C24 2.2604(18) . ?
Al1 C26 2.3089(19) . ?
Al1 C25 2.3362(18) . ?
Al1 H1 1.57(3) . ?
N8 C2 1.432(3) . ?
N8 C9 1.491(2) . ?
N8 C12 1.494(2) . ?
C2 C3 1.421(3) . ?
C2 C7 1.421(3) . ?
C27 C23 1.422(3) . ?
C27 C26 1.433(3) . ?
C27 C31 1.500(3) . ?
C26 C25 1.410(3) . ?
C26 C30 1.503(3) . ?
C7 C6 1.391(3) . ?
C7 C20 1.517(3) . ?
C3 C4 1.397(3) . ?
C3 C17 1.523(3) . ?
C23 C24 1.422(3) . ?
C23 C28 1.499(3) . ?
C25 C24 1.426(3) . ?
C25 C32 1.499(3) . ?
C24 C29 1.509(3) . ?
C12 C11 1.555(3) . ?
C12 H12 1.0000 . ?
C13 C9 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 C14 1.529(3) . ?
C11 C16 1.533(3) . ?
C11 C10 1.545(3) . ?
C17 C19 1.538(3) . ?
C17 C18 1.542(3) . ?
C17 H17 1.0000 . ?
C22 C20 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 C21 1.535(3) . ?
C20 H20 1.0000 . ?
C9 C10 1.538(3) . ?
C9 C15 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 C5 1.386(3) . ?
C6 H6 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C5 H5 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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
C9 N8 C2 C3 87.2(2) . . . . ?
C12 N8 C2 C3 -59.3(2) . . . . ?
C9 N8 C2 C7 -97.3(2) . . . . ?
C12 N8 C2 C7 116.22(18) . . . . ?
C23 C27 C26 C25 1.5(2) . . . . ?
C31 C27 C26 C25 173.84(18) . . . . ?
Al1 C27 C26 C25 -63.43(13) . . . . ?
C23 C27 C26 C30 -175.37(17) . . . . ?
C31 C27 C26 C30 -3.1(3) . . . . ?
Al1 C27 C26 C30 119.68(18) . . . . ?
C23 C27 C26 Al1 64.95(12) . . . . ?
C31 C27 C26 Al1 -122.73(19) . . . . ?
C3 C2 C7 C6 4.8(3) . . . . ?
N8 C2 C7 C6 -170.81(16) . . . . ?
C3 C2 C7 C20 -170.98(17) . . . . ?
N8 C2 C7 C20 13.4(3) . . . . ?
C7 C2 C3 C4 -5.1(3) . . . . ?
N8 C2 C3 C4 170.47(16) . . . . ?
C7 C2 C3 C17 172.43(16) . . . . ?
N8 C2 C3 C17 -12.1(3) . . . . ?
C26 C27 C23 C24 -3.7(2) . . . . ?
C31 C27 C23 C24 -175.95(18) . . . . ?
Al1 C27 C23 C24 62.54(12) . . . . ?
C26 C27 C23 C28 172.73(17) . . . . ?
C31 C27 C23 C28 0.5(3) . . . . ?
Al1 C27 C23 C28 -121.01(18) . . . . ?
C26 C27 C23 Al1 -66.26(12) . . . . ?
C31 C27 C23 Al1 121.51(19) . . . . ?
C27 C26 C25 C24 1.3(2) . . . . ?
C30 C26 C25 C24 178.11(18) . . . . ?
Al1 C26 C25 C24 -59.48(13) . . . . ?
C27 C26 C25 C32 176.50(17) . . . . ?
C30 C26 C25 C32 -6.7(3) . . . . ?
Al1 C26 C25 C32 115.75(19) . . . . ?
C27 C26 C25 Al1 60.75(12) . . . . ?
C30 C26 C25 Al1 -122.41(19) . . . . ?
C27 C23 C24 C25 4.5(2) . . . . ?
C28 C23 C24 C25 -171.90(17) . . . . ?
Al1 C23 C24 C25 66.60(12) . . . . ?
C27 C23 C24 C29 176.57(18) . . . . ?
C28 C23 C24 C29 0.2(3) . . . . ?
Al1 C23 C24 C29 -121.35(19) . . . . ?
C27 C23 C24 Al1 -62.09(12) . . . . ?
C28 C23 C24 Al1 121.50(18) . . . . ?
C26 C25 C24 C23 -3.6(2) . . . . ?
C32 C25 C24 C23 -178.76(18) . . . . ?
Al1 C25 C24 C23 -64.46(12) . . . . ?
C26 C25 C24 C29 -175.65(18) . . . . ?
C32 C25 C24 C29 9.2(3) . . . . ?
Al1 C25 C24 C29 123.5(2) . . . . ?
C26 C25 C24 Al1 60.89(13) . . . . ?
C32 C25 C24 Al1 -114.30(19) . . . . ?
C2 N8 C12 C11 156.10(15) . . . . ?
C9 N8 C12 C11 5.5(2) . . . . ?
C2 N8 C12 Al1 -77.75(16) . . . . ?
C9 N8 C12 Al1 131.66(13) . . . . ?
N8 C12 C11 C14 99.67(18) . . . . ?
Al1 C12 C11 C14 -18.0(2) . . . . ?
N8 C12 C11 C16 -138.87(17) . . . . ?
Al1 C12 C11 C16 103.45(17) . . . . ?
N8 C12 C11 C10 -21.44(19) . . . . ?
Al1 C12 C11 C10 -139.11(13) . . . . ?
C4 C3 C17 C19 -64.3(2) . . . . ?
C2 C3 C17 C19 118.2(2) . . . . ?
C4 C3 C17 C18 58.0(2) . . . . ?
C2 C3 C17 C18 -119.5(2) . . . . ?
C6 C7 C20 C21 46.3(3) . . . . ?
C2 C7 C20 C21 -137.88(19) . . . . ?
C6 C7 C20 C22 -76.9(2) . . . . ?
C2 C7 C20 C22 98.9(2) . . . . ?
C2 N8 C9 C13 -13.9(2) . . . . ?
C12 N8 C9 C13 133.20(17) . . . . ?
C2 N8 C9 C10 -134.22(18) . . . . ?
C12 N8 C9 C10 12.9(2) . . . . ?
C2 N8 C9 C15 107.2(2) . . . . ?
C12 N8 C9 C15 -105.65(18) . . . . ?
C2 C7 C6 C5 -1.1(3) . . . . ?
C20 C7 C6 C5 174.84(18) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C17 C3 C4 C5 -176.13(18) . . . . ?
N8 C9 C10 C11 -26.7(2) . . . . ?
C13 C9 C10 C11 -148.00(17) . . . . ?
C15 C9 C10 C11 92.11(19) . . . . ?
C14 C11 C10 C9 -91.88(19) . . . . ?
C16 C11 C10 C9 147.96(18) . . . . ?
C12 C11 C10 C9 30.2(2) . . . . ?
C7 C6 C5 C4 -2.5(3) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
