#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:34:12 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131696.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_4131696
loop_
_publ_author_name
'Bag, Prasenjit'
'Porzelt, Amelie'
'Altmann, Philipp J.'
'Inoue, Shigeyoshi'
_publ_section_title
;
 A Stable Neutral Compound with an Aluminum-Aluminum Double Bond.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14384
_journal_page_last               14387
_journal_paper_doi               10.1021/jacs.7b08890
_journal_volume                  139
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H82 Al2 N4 Si2'
_chemical_formula_sum            'C40 H82 Al2 N4 Si2'
_chemical_formula_weight         729.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                99.203(2)
_cell_angle_beta                 106.019(2)
_cell_angle_gamma                110.967(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5006(5)
_cell_length_b                   11.8557(6)
_cell_length_c                   11.8594(6)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7006
_cell_measurement_theta_min      2.2597
_cell_volume                     1148.04(11)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30467
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0799P)²+2.1378P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                3488
_reflns_number_total             4051
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja7b08890_si_004.cif
_cod_data_source_block           4
_cod_database_code               4131696
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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 0.48898(12) 0.48682(8) 0.39525(7) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.5791(3) 0.7391(2) 0.33009(19) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.7807(2) 0.69081(19) 0.37001(19) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.6236(3) 0.6480(2) 0.3588(2) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.7082(3) 0.8392(2) 0.3249(2) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.8355(3) 0.8093(2) 0.3505(2) 0.0217(6) Uani 1 1 d . . . . .
C4 C 0.4160(3) 0.7310(3) 0.3178(3) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.3503 0.6431 0.3164 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4251(5) 0.8173(5) 0.4313(5) 0.0786(16) Uani 1 1 d . . . . .
H5A H 0.4828 0.9054 0.4342 0.118 Uiso 1 1 calc R U . . .
H5B H 0.4828 0.8008 0.5044 0.118 Uiso 1 1 calc R U . . .
H5C H 0.3155 0.8016 0.4285 0.118 Uiso 1 1 calc R U . . .
C6 C 0.3303(4) 0.7481(4) 0.1988(4) 0.0532(10) Uani 1 1 d . . . . .
H6A H 0.3533 0.7063 0.1325 0.080 Uiso 1 1 calc R U . . .
H6B H 0.3682 0.8383 0.2056 0.080 Uiso 1 1 calc R U . . .
H6C H 0.2135 0.7109 0.1810 0.080 Uiso 1 1 calc R U . . .
C7 C 0.8744(3) 0.6158(3) 0.3978(3) 0.0301(7) Uani 1 1 d . . . . .
H7 H 0.7973 0.5337 0.4009 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0065(5) 0.6774(4) 0.5240(3) 0.0543(10) Uani 1 1 d . . . . .
H8A H 1.0635 0.6240 0.5410 0.081 Uiso 1 1 calc R U . . .
H8B H 0.9582 0.6878 0.5858 0.081 Uiso 1 1 calc R U . . .
H8C H 1.0830 0.7602 0.5266 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9343(4) 0.5840(3) 0.2964(3) 0.0450(9) Uani 1 1 d . . . . .
H9A H 0.8446 0.5496 0.2173 0.068 Uiso 1 1 calc R U . . .
H9B H 0.9770 0.5214 0.3103 0.068 Uiso 1 1 calc R U . . .
H9C H 1.0201 0.6606 0.2962 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7001(4) 0.9550(3) 0.2946(3) 0.0414(8) Uani 1 1 d . . . . .
H10A H 0.6292 0.9323 0.2092 0.062 Uiso 1 1 calc R U . . .
H10B H 0.8088 1.0157 0.3063 0.062 Uiso 1 1 calc R U . . .
H10C H 0.6572 0.9929 0.3486 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0030(4) 0.8860(3) 0.3587(3) 0.0357(7) Uani 1 1 d . . . . .
H11A H 1.0254 0.8440 0.2921 0.054 Uiso 1 1 calc R U . . .
H11B H 1.0802 0.8949 0.4376 0.054 Uiso 1 1 calc R U . . .
H11C H 1.0135 0.9697 0.3517 0.054 Uiso 1 1 calc R U . . .
Si1 Si 0.33124(13) 0.29249(12) 0.21781(10) 0.0187(3) Uani 0.737(3) 1 d D . P A
1
C12 C 0.2187(5) 0.1631(3) 0.2801(4) 0.0295(9) Uani 0.737(3) 1 d D . P A 1
H12A H 0.1309 0.0928 0.2118 0.044 Uiso 0.737(3) 1 calc R U P A 1
H12B H 0.1735 0.1972 0.3347 0.044 Uiso 0.737(3) 1 calc R U P A 1
H12C H 0.2939 0.1331 0.3257 0.044 Uiso 0.737(3) 1 calc R U P A 1
C13 C 0.4538(4) 0.2233(3) 0.1450(3) 0.0252(8) Uani 0.737(3) 1 d D U P A 1
C14 C 0.5212(6) 0.3017(5) 0.0650(4) 0.0443(10) Uani 0.737(3) 1 d D U P A 1
H14A H 0.6024 0.2782 0.0452 0.066 Uiso 0.737(3) 1 calc R U P A 1
H14B H 0.5711 0.3915 0.1097 0.066 Uiso 0.737(3) 1 calc R U P A 1
H14C H 0.4330 0.2851 -0.0109 0.066 Uiso 0.737(3) 1 calc R U P A 1
C15 C 0.3538(5) 0.0828(4) 0.0701(4) 0.0367(11) Uani 0.737(3) 1 d D U P A 1
H15A H 0.2639 0.0748 -0.0004 0.055 Uiso 0.737(3) 1 calc R U P A 1
H15B H 0.3110 0.0341 0.1220 0.055 Uiso 0.737(3) 1 calc R U P A 1
H15C H 0.4231 0.0504 0.0412 0.055 Uiso 0.737(3) 1 calc R U P A 1
C16 C 0.6000(6) 0.2312(6) 0.2421(5) 0.0463(15) Uani 0.737(3) 1 d D U P A 1
H16A H 0.6609 0.1975 0.2034 0.069 Uiso 0.737(3) 1 calc R U P A 1
H16B H 0.5658 0.1819 0.2963 0.069 Uiso 0.737(3) 1 calc R U P A 1
H16C H 0.6686 0.3195 0.2900 0.069 Uiso 0.737(3) 1 calc R U P A 1
C17 C 0.1619(4) 0.3082(3) 0.0919(3) 0.0257(8) Uani 0.737(3) 1 d D U P A 1
C18 C 0.0468(5) 0.3269(5) 0.1533(4) 0.0420(10) Uani 0.737(3) 1 d D U P A 1
H18A H -0.0315 0.3483 0.0985 0.063 Uiso 0.737(3) 1 calc R U P A 1
H18B H 0.1087 0.3956 0.2300 0.063 Uiso 0.737(3) 1 calc R U P A 1
H18C H -0.0108 0.2489 0.1710 0.063 Uiso 0.737(3) 1 calc R U P A 1
C19 C 0.2328(6) 0.4238(4) 0.0514(4) 0.0465(11) Uani 0.737(3) 1 d D U P A 1
H19A H 0.2864 0.4061 -0.0044 0.070 Uiso 0.737(3) 1 calc R U P A 1
H19B H 0.3118 0.4945 0.1233 0.070 Uiso 0.737(3) 1 calc R U P A 1
H19C H 0.1462 0.4456 0.0093 0.070 Uiso 0.737(3) 1 calc R U P A 1
C20 C 0.0647(7) 0.1879(6) -0.0176(5) 0.0420(15) Uani 0.737(3) 1 d D U P A 1
H20A H -0.0312 0.1930 -0.0701 0.063 Uiso 0.737(3) 1 calc R U P A 1
H20B H 0.0311 0.1140 0.0126 0.063 Uiso 0.737(3) 1 calc R U P A 1
H20C H 0.1324 0.1801 -0.0648 0.063 Uiso 0.737(3) 1 calc R U P A 1
Si1A Si 0.3638(3) 0.3415(3) 0.1862(3) 0.0141(8) Uani 0.263(3) 1 d D U P A 2
C12A C 0.4486(11) 0.4140(9) 0.0740(8) 0.039(2) Uani 0.263(3) 1 d D U P A 2
H12D H 0.4021 0.3502 -0.0056 0.059 Uiso 0.263(3) 1 calc R U P A 2
H12E H 0.5664 0.4441 0.1053 0.059 Uiso 0.263(3) 1 calc R U P A 2
H12F H 0.4209 0.4848 0.0645 0.059 Uiso 0.263(3) 1 calc R U P A 2
C13A C 0.4173(8) 0.1980(5) 0.1914(7) 0.0319(15) Uani 0.263(3) 1 d D U P A 2
C14A C 0.3168(13) 0.1115(8) 0.2517(11) 0.058(3) Uani 0.263(3) 1 d D U P A 2
H14D H 0.2636 0.0244 0.1987 0.086 Uiso 0.263(3) 1 calc R U P A 2
H14E H 0.2348 0.1392 0.2631 0.086 Uiso 0.263(3) 1 calc R U P A 2
H14F H 0.3882 0.1160 0.3314 0.086 Uiso 0.263(3) 1 calc R U P A 2
C15A C 0.3903(15) 0.1210(9) 0.0629(9) 0.041(3) Uani 0.263(3) 1 d D U P A 2
H15D H 0.2786 0.0564 0.0252 0.062 Uiso 0.263(3) 1 calc R U P A 2
H15E H 0.4646 0.0804 0.0706 0.062 Uiso 0.263(3) 1 calc R U P A 2
H15F H 0.4107 0.1774 0.0115 0.062 Uiso 0.263(3) 1 calc R U P A 2
C16A C 0.5895(10) 0.2388(11) 0.2716(13) 0.037(3) Uani 0.263(3) 1 d D U P A 2
H16D H 0.6120 0.1645 0.2732 0.055 Uiso 0.263(3) 1 calc R U P A 2
H16E H 0.6076 0.2835 0.3549 0.055 Uiso 0.263(3) 1 calc R U P A 2
H16F H 0.6614 0.2950 0.2391 0.055 Uiso 0.263(3) 1 calc R U P A 2
C17A C 0.1288(6) 0.2800(6) 0.1149(7) 0.0319(16) Uani 0.263(3) 1 d D U P A 2
C18A C 0.0916(10) 0.3951(9) 0.1317(13) 0.056(3) Uani 0.263(3) 1 d D U P A 2
H18D H 0.1333 0.4471 0.0817 0.084 Uiso 0.263(3) 1 calc R U P A 2
H18E H 0.1432 0.4446 0.2182 0.084 Uiso 0.263(3) 1 calc R U P A 2
H18F H -0.0256 0.3675 0.1060 0.084 Uiso 0.263(3) 1 calc R U P A 2
C19A C 0.0499(10) 0.1962(11) 0.1847(11) 0.064(3) Uani 0.263(3) 1 d D U P A 2
H19D H -0.0551 0.1301 0.1284 0.096 Uiso 0.263(3) 1 calc R U P A 2
H19E H 0.0344 0.2470 0.2499 0.096 Uiso 0.263(3) 1 calc R U P A 2
H19F H 0.1196 0.1572 0.2208 0.096 Uiso 0.263(3) 1 calc R U P A 2
C20A C 0.0612(12) 0.2109(14) -0.0231(8) 0.035(3) Uani 0.263(3) 1 d D U P A 2
H20D H -0.0473 0.2060 -0.0606 0.052 Uiso 0.263(3) 1 calc R U P A 2
H20E H 0.0557 0.1255 -0.0344 0.052 Uiso 0.263(3) 1 calc R U P A 2
H20F H 0.1323 0.2573 -0.0621 0.052 Uiso 0.263(3) 1 calc R U P A 2
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'
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
C1 Al1 Al1 114.85(8) . 2_666
C1 Al1 Si1A 98.65(11) . .
Al1 Al1 Si1A 146.49(10) 2_666 .
C1 Al1 Si1 116.21(8) . .
Al1 Al1 Si1 128.93(6) 2_666 .
C1 N1 C2 110.9(2) . .
C1 N1 C4 121.4(2) . .
C2 N1 C4 127.5(2) . .
C1 N2 C3 111.1(2) . .
C1 N2 C7 121.9(2) . .
C3 N2 C7 127.0(2) . .
N1 C1 N2 104.9(2) . .
N1 C1 Al1 127.69(19) . .
N2 C1 Al1 127.17(18) . .
C3 C2 N1 106.8(2) . .
C3 C2 C10 128.3(3) . .
N1 C2 C10 124.8(3) . .
C2 C3 N2 106.3(2) . .
C2 C3 C11 127.9(3) . .
N2 C3 C11 125.8(3) . .
N1 C4 C6 113.2(3) . .
N1 C4 C5 109.9(3) . .
C6 C4 C5 114.5(3) . .
N1 C4 H4 106.2 . .
C6 C4 H4 106.2 . .
C5 C4 H4 106.2 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 C9 112.0(2) . .
N2 C7 C8 111.4(2) . .
C9 C7 C8 113.8(3) . .
N2 C7 H7 106.4 . .
C9 C7 H7 106.4 . .
C8 C7 H7 106.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C2 C10 H10A 109.5 . .
C2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C12 Si1 C13 104.07(17) . .
C12 Si1 C17 105.18(17) . .
C13 Si1 C17 110.93(15) . .
C12 Si1 Al1 106.03(13) . .
C13 Si1 Al1 117.05(12) . .
C17 Si1 Al1 112.39(12) . .
Si1 C12 H12A 109.5 . .
Si1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C16 C13 C14 104.9(4) . .
C16 C13 C15 107.0(3) . .
C14 C13 C15 110.3(3) . .
C16 C13 Si1 110.9(3) . .
C14 C13 Si1 110.8(3) . .
C15 C13 Si1 112.6(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 108.2(3) . .
C19 C17 C20 111.7(4) . .
C18 C17 C20 108.1(4) . .
C19 C17 Si1 110.5(3) . .
C18 C17 Si1 105.8(2) . .
C20 C17 Si1 112.2(3) . .
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 . .
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 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C12A Si1A C13A 105.6(3) . .
C12A Si1A C17A 106.8(3) . .
C13A Si1A C17A 109.0(3) . .
C12A Si1A Al1 112.7(3) . .
C13A Si1A Al1 107.9(2) . .
C17A Si1A Al1 114.4(2) . .
Si1A C12A H12D 109.5 . .
Si1A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
Si1A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C16A C13A C14A 104.6(5) . .
C16A C13A C15A 108.1(5) . .
C14A C13A C15A 109.8(5) . .
C16A C13A Si1A 111.5(4) . .
C14A C13A Si1A 110.0(4) . .
C15A C13A Si1A 112.5(4) . .
C13A C14A H14D 109.5 . .
C13A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C13A C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C13A C15A H15D 109.5 . .
C13A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C13A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C13A C16A H16D 109.5 . .
C13A C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C13A C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C19A C17A C18A 108.0(5) . .
C19A C17A C20A 111.3(6) . .
C18A C17A C20A 108.6(5) . .
C19A C17A Si1A 109.8(4) . .
C18A C17A Si1A 107.0(4) . .
C20A C17A Si1A 112.0(4) . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17A C19A H19D 109.5 . .
C17A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C17A C20A H20D 109.5 . .
C17A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C1 2.073(3) .
Al1 Al1 2.3943(16) 2_666
Al1 Si1A 2.464(3) .
Al1 Si1 2.4939(13) .
N1 C1 1.351(3) .
N1 C2 1.392(3) .
N1 C4 1.482(3) .
N2 C1 1.352(3) .
N2 C3 1.395(3) .
N2 C7 1.480(3) .
C2 C3 1.349(4) .
C2 C10 1.496(4) .
C3 C11 1.490(4) .
C4 C6 1.507(5) .
C4 C5 1.516(5) .
C4 H4 1.0000 .
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 C9 1.516(5) .
C7 C8 1.518(4) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
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 .
Si1 C12 1.915(4) .
Si1 C13 1.946(3) .
Si1 C17 1.957(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C16 1.501(5) .
C13 C14 1.539(5) .
C13 C15 1.547(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.513(5) .
C17 C18 1.530(5) .
C17 C20 1.541(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Si1A C12A 1.903(4) .
Si1A C13A 1.947(4) .
Si1A C17A 1.956(4) .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13A C16A 1.497(6) .
C13A C14A 1.544(6) .
C13A C15A 1.548(6) .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17A C19A 1.518(6) .
C17A C18A 1.524(6) .
C17A C20A 1.542(6) .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 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
C2 N1 C1 N2 -0.8(3)
C4 N1 C1 N2 -176.0(2)
C2 N1 C1 Al1 173.59(18)
C4 N1 C1 Al1 -1.7(3)
C3 N2 C1 N1 1.0(3)
C7 N2 C1 N1 -178.2(2)
C3 N2 C1 Al1 -173.38(18)
C7 N2 C1 Al1 7.4(3)
C1 N1 C2 C3 0.2(3)
C4 N1 C2 C3 175.1(2)
C1 N1 C2 C10 179.5(3)
C4 N1 C2 C10 -5.6(4)
N1 C2 C3 N2 0.4(3)
C10 C2 C3 N2 -178.9(3)
N1 C2 C3 C11 -178.9(3)
C10 C2 C3 C11 1.9(5)
C1 N2 C3 C2 -0.9(3)
C7 N2 C3 C2 178.3(2)
C1 N2 C3 C11 178.4(3)
C7 N2 C3 C11 -2.5(4)
C1 N1 C4 C6 -128.0(3)
C2 N1 C4 C6 57.5(4)
C1 N1 C4 C5 102.5(4)
C2 N1 C4 C5 -71.9(4)
C1 N2 C7 C9 118.5(3)
C3 N2 C7 C9 -60.5(3)
C1 N2 C7 C8 -112.8(3)
C3 N2 C7 C8 68.1(4)
