#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306820.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_4306820
loop_
_publ_author_name
'Till Riehm'
'Hubert Wadepohl'
'Lutz H. Gade'
_publ_section_title
;
Putting Group 13 Elements onto Perylenes: Highly Fluorescent N-B-N- and
N-Al-N-substituted Polycyclic Aromatics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11467
_journal_page_last               11469
_journal_paper_doi               10.1021/ic8017453
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H66 Al2 N4 O2 Si4'
_chemical_formula_weight         825.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_tr22
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.223(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1890(18)
_cell_length_b                   16.902(4)
_cell_length_c                   19.026(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2281.9(10)
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2006)'
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2006)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29991
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004-2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2801
_reflns_number_total             4039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017453_si_001_2.cif
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306820
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               662
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.25425(12) 0.24047(5) 0.31704(4) 0.0266(2) Uani 1 1 d . . .
C2 C 0.0517(4) 0.10809(15) 0.32658(13) 0.0212(6) Uani 1 1 d . . .
C3 C 0.0559(3) 0.12762(15) 0.40167(13) 0.0187(6) Uani 1 1 d . . .
C4 C 0.0869(4) 0.20662(16) 0.43008(14) 0.0216(6) Uani 1 1 d . . .
C5 C 0.0067(4) 0.03099(16) 0.30613(14) 0.0281(7) Uani 1 1 d . . .
H5 H -0.0047 0.0181 0.2570 0.034 Uiso 1 1 calc R . .
C6 C -0.0227(4) -0.02846(16) 0.35344(14) 0.0262(6) Uani 1 1 d . . .
H6 H -0.0540 -0.0801 0.3356 0.031 Uiso 1 1 calc R . .
C7 C -0.0079(3) -0.01472(15) 0.42566(13) 0.0178(6) Uani 1 1 d . . .
C8 C 0.0277(3) 0.06427(15) 0.45030(13) 0.0172(6) Uani 1 1 d . . .
C9 C 0.0313(4) 0.07937(15) 0.52459(13) 0.0183(6) Uani 1 1 d . . .
C10 C 0.0549(4) 0.15663(16) 0.54757(14) 0.0242(6) Uani 1 1 d . . .
H10 H 0.0519 0.1683 0.5962 0.029 Uiso 1 1 calc R . .
C11 C 0.0828(4) 0.21775(16) 0.50185(14) 0.0267(7) Uani 1 1 d . . .
H11 H 0.0999 0.2698 0.5207 0.032 Uiso 1 1 calc R . .
C12 C 0.3914(5) 0.3148(2) 0.26563(18) 0.0454(9) Uani 1 1 d . . .
H12A H 0.4768 0.2855 0.2398 0.068 Uiso 1 1 calc R . .
H12B H 0.4645 0.3511 0.2996 0.068 Uiso 1 1 calc R . .
H12C H 0.3016 0.3451 0.2318 0.068 Uiso 1 1 calc R . .
C13 C -0.2635(5) 0.1396(2) 0.17862(16) 0.0402(8) Uani 1 1 d . . .
H13A H -0.2849 0.0900 0.2029 0.060 Uiso 1 1 calc R . .
H13B H -0.3186 0.1356 0.1282 0.060 Uiso 1 1 calc R . .
H13C H -0.3227 0.1834 0.2005 0.060 Uiso 1 1 calc R . .
C14 C 0.1060(6) 0.0824(2) 0.13510(17) 0.0490(10) Uani 1 1 d . . .
H14A H 0.2435 0.0862 0.1470 0.074 Uiso 1 1 calc R . .
H14B H 0.0673 0.0918 0.0840 0.074 Uiso 1 1 calc R . .
H14C H 0.0654 0.0294 0.1472 0.074 Uiso 1 1 calc R . .
C15 C 0.0270(5) 0.25446(19) 0.14254(17) 0.0434(9) Uani 1 1 d . . .
H15A H -0.0139 0.2976 0.1709 0.065 Uiso 1 1 calc R . .
H15B H -0.0486 0.2549 0.0949 0.065 Uiso 1 1 calc R . .
H15C H 0.1603 0.2616 0.1387 0.065 Uiso 1 1 calc R . .
C16 C -0.1850(5) 0.3667(2) 0.4317(2) 0.0490(9) Uani 1 1 d . . .
H16A H -0.2724 0.3322 0.4008 0.074 Uiso 1 1 calc R . .
H16B H -0.2352 0.4207 0.4297 0.074 Uiso 1 1 calc R . .
H16C H -0.1702 0.3472 0.4808 0.074 Uiso 1 1 calc R . .
C17 C 0.2197(6) 0.4247(2) 0.46468(17) 0.0546(11) Uani 1 1 d . . .
H17A H 0.2266 0.4025 0.5126 0.082 Uiso 1 1 calc R . .
H17B H 0.1779 0.4799 0.4648 0.082 Uiso 1 1 calc R . .
H17C H 0.3444 0.4224 0.4502 0.082 Uiso 1 1 calc R . .
C18 C 0.0144(6) 0.41833(19) 0.31282(17) 0.0485(9) Uani 1 1 d . . .
H18A H 0.1365 0.4246 0.2968 0.073 Uiso 1 1 calc R . .
H18B H -0.0414 0.4705 0.3177 0.073 Uiso 1 1 calc R . .
H18C H -0.0698 0.3870 0.2778 0.073 Uiso 1 1 calc R . .
C21 C 0.5432(4) 0.1855(2) 0.44113(17) 0.0448(9) Uani 1 1 d . . .
H21A H 0.4764 0.2253 0.4660 0.054 Uiso 1 1 calc R . .
H21B H 0.6771 0.2012 0.4448 0.054 Uiso 1 1 calc R . .
C22 C 0.5253(5) 0.1036(3) 0.4719(2) 0.0587(12) Uani 1 1 d . . .
H22A H 0.4141 0.1008 0.4965 0.070 Uiso 1 1 calc R . .
H22B H 0.6393 0.0903 0.5064 0.070 Uiso 1 1 calc R . .
C23 C 0.5030(5) 0.0471(2) 0.4084(2) 0.0545(11) Uani 1 1 d . . .
H23A H 0.6060 0.0076 0.4141 0.065 Uiso 1 1 calc R . .
H23B H 0.3808 0.0190 0.4035 0.065 Uiso 1 1 calc R . .
C24 C 0.5118(5) 0.0996(2) 0.3442(2) 0.0464(9) Uani 1 1 d . . .
H24A H 0.6411 0.1012 0.3326 0.056 Uiso 1 1 calc R . .
H24B H 0.4245 0.0804 0.3021 0.056 Uiso 1 1 calc R . .
N1 N 0.0955(3) 0.16321(13) 0.27580(11) 0.0228(5) Uani 1 1 d . . .
N2 N 0.1276(3) 0.27143(13) 0.38819(12) 0.0253(5) Uani 1 1 d . . .
O O 0.4545(3) 0.17755(13) 0.36619(11) 0.0362(5) Uani 1 1 d . . .
Si1 Si -0.00489(12) 0.15799(5) 0.18674(4) 0.0280(2) Uani 1 1 d . . .
Si2 Si 0.04857(13) 0.36649(5) 0.40084(4) 0.0328(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Si Si 0.0817 0.0704 '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
N2 Al N1 99.91(11) . . ?
N2 Al O 102.89(10) . . ?
N1 Al O 100.50(10) . . ?
N2 Al C12 122.60(14) . . ?
N1 Al C12 125.13(13) . . ?
O Al C12 101.65(12) . . ?
C5 C2 N1 119.8(2) . . ?
C5 C2 C3 117.1(2) . . ?
N1 C2 C3 123.2(2) . . ?
C4 C3 C8 118.2(2) . . ?
C4 C3 C2 123.5(2) . . ?
C8 C3 C2 118.3(2) . . ?
C11 C4 N2 119.4(2) . . ?
C11 C4 C3 118.0(2) . . ?
N2 C4 C3 122.6(2) . . ?
C2 C5 C6 123.6(3) . . ?
C2 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 C9 121.1(2) . 3_556 ?
C8 C7 C9 121.1(2) . 3_556 ?
C7 C8 C9 117.8(2) . . ?
C7 C8 C3 121.2(2) . . ?
C9 C8 C3 121.0(2) . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C7 121.3(2) . 3_556 ?
C8 C9 C7 121.1(2) . 3_556 ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C4 C11 C10 123.1(3) . . ?
C4 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
Al C12 H12A 109.5 . . ?
Al C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Al C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O C21 C22 103.9(3) . . ?
O C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
O C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 105.7(3) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 104.9(3) . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
O C24 C23 104.3(3) . . ?
O C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
O C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C2 N1 Si1 122.06(18) . . ?
C2 N1 Al 111.71(17) . . ?
Si1 N1 Al 126.13(13) . . ?
C4 N2 Si2 122.55(19) . . ?
C4 N2 Al 111.67(18) . . ?
Si2 N2 Al 125.61(13) . . ?
C24 O C21 105.2(2) . . ?
C24 O Al 125.9(2) . . ?
C21 O Al 126.8(2) . . ?
N1 Si1 C15 109.51(13) . . ?
N1 Si1 C14 113.78(14) . . ?
C15 Si1 C14 105.50(16) . . ?
N1 Si1 C13 110.02(13) . . ?
C15 Si1 C13 107.53(16) . . ?
C14 Si1 C13 110.23(17) . . ?
N2 Si2 C17 112.51(16) . . ?
N2 Si2 C16 112.12(13) . . ?
C17 Si2 C16 109.10(18) . . ?
N2 Si2 C18 107.98(13) . . ?
C17 Si2 C18 108.30(16) . . ?
C16 Si2 C18 106.58(17) . . ?
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
Al N2 1.825(3) . ?
Al N1 1.827(2) . ?
Al O 1.910(2) . ?
Al C12 1.954(3) . ?
C2 C5 1.383(4) . ?
C2 N1 1.414(3) . ?
C2 C3 1.462(4) . ?
C3 C4 1.444(4) . ?
C3 C8 1.451(4) . ?
C4 C11 1.383(4) . ?
C4 N2 1.413(3) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(4) . ?
C7 C9 1.473(4) 3_556 ?
C8 C9 1.432(4) . ?
C9 C10 1.379(4) . ?
C9 C7 1.473(4) 3_556 ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.867(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.867(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.866(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.866(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.865(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si2 1.871(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 O 1.472(4) . ?
C21 C22 1.517(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O 1.461(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N1 Si1 1.734(2) . ?
N2 Si2 1.734(2) . ?
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
C5 C2 C3 C4 -175.3(3) . . . . ?
N1 C2 C3 C4 6.3(4) . . . . ?
C5 C2 C3 C8 4.8(4) . . . . ?
N1 C2 C3 C8 -173.6(2) . . . . ?
C8 C3 C4 C11 -1.7(4) . . . . ?
C2 C3 C4 C11 178.4(2) . . . . ?
C8 C3 C4 N2 175.9(2) . . . . ?
C2 C3 C4 N2 -4.0(4) . . . . ?
N1 C2 C5 C6 174.5(3) . . . . ?
C3 C2 C5 C6 -4.0(4) . . . . ?
C2 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 3.8(4) . . . . ?
C5 C6 C7 C9 -177.3(3) . . . 3_556 ?
C6 C7 C8 C9 176.2(2) . . . . ?
C9 C7 C8 C9 -2.8(4) 3_556 . . . ?
C6 C7 C8 C3 -2.7(4) . . . . ?
C9 C7 C8 C3 178.3(2) 3_556 . . . ?
C4 C3 C8 C7 178.6(2) . . . . ?
C2 C3 C8 C7 -1.5(4) . . . . ?
C4 C3 C8 C9 -0.3(4) . . . . ?
C2 C3 C8 C9 179.6(2) . . . . ?
C7 C8 C9 C10 -176.3(2) . . . . ?
C3 C8 C9 C10 2.6(4) . . . . ?
C7 C8 C9 C7 2.8(4) . . . 3_556 ?
C3 C8 C9 C7 -178.3(2) . . . 3_556 ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C7 C9 C10 C11 178.0(3) 3_556 . . . ?
N2 C4 C11 C10 -176.1(3) . . . . ?
C3 C4 C11 C10 1.5(4) . . . . ?
C9 C10 C11 C4 0.8(5) . . . . ?
O C21 C22 C23 22.7(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 O -24.1(3) . . . . ?
C5 C2 N1 Si1 31.4(3) . . . . ?
C3 C2 N1 Si1 -150.3(2) . . . . ?
C5 C2 N1 Al -152.1(2) . . . . ?
C3 C2 N1 Al 26.3(3) . . . . ?
N2 Al N1 C2 -51.17(19) . . . . ?
O Al N1 C2 54.06(19) . . . . ?
C12 Al N1 C2 166.50(19) . . . . ?
N2 Al N1 Si1 125.23(16) . . . . ?
O Al N1 Si1 -129.54(15) . . . . ?
C12 Al N1 Si1 -17.1(2) . . . . ?
C11 C4 N2 Si2 -37.0(3) . . . . ?
C3 C4 N2 Si2 145.4(2) . . . . ?
C11 C4 N2 Al 147.4(2) . . . . ?
C3 C4 N2 Al -30.2(3) . . . . ?
N1 Al N2 C4 53.28(19) . . . . ?
O Al N2 C4 -50.00(19) . . . . ?
C12 Al N2 C4 -163.10(18) . . . . ?
N1 Al N2 Si2 -122.12(16) . . . . ?
O Al N2 Si2 134.59(16) . . . . ?
C12 Al N2 Si2 21.5(2) . . . . ?
C23 C24 O C21 39.4(3) . . . . ?
C23 C24 O Al -124.9(2) . . . . ?
C22 C21 O C24 -38.8(3) . . . . ?
C22 C21 O Al 125.3(2) . . . . ?
N2 Al O C24 132.9(2) . . . . ?
N1 Al O C24 30.0(2) . . . . ?
C12 Al O C24 -99.5(2) . . . . ?
N2 Al O C21 -28.1(2) . . . . ?
N1 Al O C21 -131.0(2) . . . . ?
C12 Al O C21 99.6(2) . . . . ?
C2 N1 Si1 C15 163.0(2) . . . . ?
Al N1 Si1 C15 -13.1(2) . . . . ?
C2 N1 Si1 C14 -79.2(2) . . . . ?
Al N1 Si1 C14 104.7(2) . . . . ?
C2 N1 Si1 C13 45.0(2) . . . . ?
Al N1 Si1 C13 -131.05(17) . . . . ?
C4 N2 Si2 C17 90.8(2) . . . . ?
Al N2 Si2 C17 -94.29(19) . . . . ?
C4 N2 Si2 C16 -32.6(3) . . . . ?
Al N2 Si2 C16 142.28(18) . . . . ?
C4 N2 Si2 C18 -149.8(2) . . . . ?
Al N2 Si2 C18 25.2(2) . . . . ?
