#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:32:45 +0300 (Fri, 05 May 2023) $
#$Revision: 283115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131527.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_7131527
loop_
_publ_author_name
'Jackson, Ross A.'
'Matthews, Aidan J. R.'
'Vasko, Petra'
'Mahon, Mary F.'
'Hicks, Jamie'
'Liptrot, David J.'
_publ_section_title
;
 An acyclic aluminyl anion.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5277
_journal_page_last               5280
_journal_paper_doi               10.1039/d3cc01317k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C42 H76 Al I N2 Si2'
_chemical_formula_sum            'C42 H76 Al I N2 Si2'
_chemical_formula_weight         819.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8002(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8006(2)
_cell_length_b                   13.66544(13)
_cell_length_c                   18.6649(2)
_cell_measurement_reflns_used    16707
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      4.7630
_cell_volume                     4420.66(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.682
_diffrn_reflns_theta_min         4.120
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.523
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1404P)²+11.7192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8446
_reflns_number_total             8869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01317k2.cif
_cod_data_source_block           ajrm067
_cod_depositor_comments
'Adding full bibliography for 7131527--7131531.cif.'
_cod_original_cell_volume        4420.64(10)
_cod_database_code               7131527
_shelxl_version_number           2014-3
_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_max   0.778
_shelx_estimated_absorpt_t_min   0.242
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13
 with sigma of 0.005
 Al1-N2 \\sim Al2-N2
 with sigma of 0.005
 Al1-N1 \\sim Al2-N1
 with sigma of 0.005
 I1A-Al2 \\sim I1-Al1
 with sigma of 0.005
 Si2-C40 \\sim Si2-C40A
 with sigma of 0.005
 C41-C40 \\sim C42-C40 \\sim C42A-C40A \\sim C41A-C40A
 with sigma of 0.005
3. Restrained planarity
 N1, N2, I1A, Al2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Al1 \\sim Al2: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
C14 \\sim C14A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
I1 \\sim I1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
Uanis(Al2) = Uanis(Al1)
5. Others
 Fixed Sof: H13(0.7) H13A(0.3) I1(0.96) Al1(0.96) C14(0.7) H14A(0.7) H14B(0.7)
 H14C(0.7) C40(0.7) H40(0.7) C41(0.7) H41A(0.7) H41B(0.7) H41C(0.7) C42(0.7)
 H42A(0.7) H42B(0.7) H42C(0.7) C14A(0.3) H14D(0.3) H14E(0.3) H14F(0.3)
 C40A(0.3) H40A(0.3) C41A(0.3) H41D(0.3) H41E(0.3) H41F(0.3) C42A(0.3)
 H42D(0.3) H42E(0.3) H42F(0.3) I1A(0.04) Al2(0.04)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C13(H13A), C16(H16), C28(H28), C31(H31), C34(H34),
  C37(H37), C19(H19), C40(H40), C40A(H40A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C24(H24), C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C14A(H14D,H14E,H14F), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Si1 Si 0.18584(6) 0.23875(7) 0.75038(6) 0.0198(2) Uani 1 1 d . . . . .
Si2 Si 0.21001(6) 0.66061(8) 0.62138(6) 0.0225(2) Uani 1 1 d D . . . .
N1 N 0.23011(18) 0.3572(2) 0.77345(16) 0.0154(6) Uani 1 1 d D . . . .
N2 N 0.25804(18) 0.5608(2) 0.68579(17) 0.0168(6) Uani 1 1 d D . . . .
C1 C 0.2683(2) 0.3769(3) 0.8570(2) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.2266(2) 0.4246(3) 0.8962(2) 0.0229(8) Uani 1 1 d . . . . .
C3 C 0.2620(3) 0.4376(4) 0.9766(3) 0.0353(10) Uani 1 1 d . . . . .
H3 H 0.2339 0.4682 1.0031 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3367(3) 0.4073(4) 1.0187(3) 0.0417(12) Uani 1 1 d . . . . .
H4 H 0.3592 0.4165 1.0734 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3777(3) 0.3644(4) 0.9812(3) 0.0366(11) Uani 1 1 d . . . . .
H5 H 0.4295 0.3452 1.0103 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3456(2) 0.3475(3) 0.9005(2) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.3992(2) 0.3060(4) 0.8647(3) 0.0314(10) Uani 1 1 d . . . . .
H7 H 0.3673 0.2869 0.8098 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4448(3) 0.2161(4) 0.9071(3) 0.0422(12) Uani 1 1 d . . . . .
H8A H 0.4814 0.2353 0.9588 0.063 Uiso 1 1 calc R U . . .
H8B H 0.4730 0.1885 0.8774 0.063 Uiso 1 1 calc R U . . .
H8C H 0.4091 0.1669 0.9122 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4566(3) 0.3842(5) 0.8631(3) 0.0427(13) Uani 1 1 d . . . . .
H9A H 0.4285 0.4418 0.8350 0.064 Uiso 1 1 calc R U . . .
H9B H 0.4888 0.3582 0.8369 0.064 Uiso 1 1 calc R U . . .
H9C H 0.4895 0.4027 0.9165 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1484(3) 0.4692(3) 0.8540(3) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.1228 0.4326 0.8041 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1581(3) 0.5748(4) 0.8341(3) 0.0359(10) Uani 1 1 d . . . . .
H11A H 0.1076 0.6022 0.8018 0.054 Uiso 1 1 calc R U . . .
H11B H 0.1921 0.5775 0.8054 0.054 Uiso 1 1 calc R U . . .
H11C H 0.1808 0.6130 0.8820 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0944(4) 0.4671(4) 0.8978(4) 0.0416(13) Uani 1 1 d . . . . .
H12A H 0.1135 0.5125 0.9419 0.062 Uiso 1 1 calc R U . . .
H12B H 0.0927 0.4007 0.9169 0.062 Uiso 1 1 calc R U . . .
H12C H 0.0424 0.4868 0.8627 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1098(3) 0.2148(5) 0.7926(3) 0.0423(12) Uani 1 1 d D . . . .
H13 H 0.0997 0.1439 0.7792 0.051 Uiso 0.7 1 calc R U P A 1
H13A H 0.0884 0.2827 0.7871 0.051 Uiso 0.3 1 calc R U P B 2
C15 C 0.1397(4) 0.2079(4) 0.8808(3) 0.0431(12) Uani 1 1 d . . . . .
H15A H 0.1888 0.1723 0.9003 0.065 Uiso 1 1 calc R U . . .
H15B H 0.1021 0.1730 0.8958 0.065 Uiso 1 1 calc R U . . .
H15C H 0.1476 0.2739 0.9030 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2597(3) 0.1368(3) 0.7905(3) 0.0369(10) Uani 1 1 d . . . . .
H16 H 0.2971 0.1599 0.8421 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2271(5) 0.0384(4) 0.8054(5) 0.0575(18) Uani 1 1 d . . . . .
H17A H 0.2089 0.0465 0.8476 0.086 Uiso 1 1 calc R U . . .
H17B H 0.2677 -0.0114 0.8198 0.086 Uiso 1 1 calc R U . . .
H17C H 0.1840 0.0179 0.7580 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3068(4) 0.1141(4) 0.7421(4) 0.0531(15) Uani 1 1 d . . . . .
H18A H 0.2752 0.0768 0.6959 0.080 Uiso 1 1 calc R U . . .
H18B H 0.3523 0.0756 0.7731 0.080 Uiso 1 1 calc R U . . .
H18C H 0.3234 0.1755 0.7261 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3423(2) 0.5652(3) 0.7174(2) 0.0225(8) Uani 1 1 d . . . . .
C23 C 0.3821(3) 0.6260(4) 0.7816(2) 0.0307(9) Uani 1 1 d . . . . .
C24 C 0.4620(3) 0.6367(5) 0.8057(3) 0.0475(15) Uani 1 1 d . . . . .
H24 H 0.4891 0.6792 0.8478 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5023(3) 0.5860(6) 0.7687(3) 0.0558(18) Uani 1 1 d . . . . .
H25 H 0.5563 0.5952 0.7849 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4639(3) 0.5221(5) 0.7085(3) 0.0476(15) Uani 1 1 d . . . . .
H26 H 0.4924 0.4854 0.6854 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3844(3) 0.5110(4) 0.6815(3) 0.0321(10) Uani 1 1 d . . . . .
C28 C 0.3486(3) 0.4383(4) 0.6154(3) 0.0371(11) Uani 1 1 d . . . . .
H28 H 0.2913 0.4433 0.5975 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3719(4) 0.3341(5) 0.6444(4) 0.0547(16) Uani 1 1 d . . . . .
H29A H 0.4283 0.3293 0.6679 0.082 Uiso 1 1 calc R U . . .
H29B H 0.3517 0.2884 0.6006 0.082 Uiso 1 1 calc R U . . .
H29C H 0.3507 0.3176 0.6832 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3696(5) 0.4569(6) 0.5449(4) 0.0592(18) Uani 1 1 d . . . . .
H30A H 0.3552 0.5239 0.5261 0.089 Uiso 1 1 calc R U . . .
H30B H 0.3418 0.4105 0.5034 0.089 Uiso 1 1 calc R U . . .
H30C H 0.4253 0.4482 0.5600 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3443(3) 0.6774(4) 0.8296(3) 0.0350(10) Uani 1 1 d . . . . .
H31 H 0.2872 0.6760 0.7995 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3613(3) 0.6223(4) 0.9058(3) 0.0397(11) Uani 1 1 d . . . . .
H32A H 0.3447 0.5540 0.8944 0.060 Uiso 1 1 calc R U . . .
H32B H 0.3333 0.6531 0.9345 0.060 Uiso 1 1 calc R U . . .
H32C H 0.4168 0.6244 0.9372 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3687(5) 0.7853(4) 0.8488(4) 0.0590(18) Uani 1 1 d . . . . .
H33A H 0.4233 0.7883 0.8835 0.089 Uiso 1 1 calc R U . . .
H33B H 0.3374 0.8154 0.8744 0.089 Uiso 1 1 calc R U . . .
H33C H 0.3607 0.8208 0.8007 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2856(4) 0.7570(4) 0.6269(3) 0.0462(13) Uani 1 1 d . . . . .
H34 H 0.3183 0.7656 0.6833 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3414(4) 0.7275(6) 0.5874(5) 0.0634(19) Uani 1 1 d . . . . .
H35A H 0.3117 0.7131 0.5324 0.095 Uiso 1 1 calc R U . . .
H35B H 0.3707 0.6693 0.6131 0.095 Uiso 1 1 calc R U . . .
H35C H 0.3772 0.7815 0.5918 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2525(5) 0.8585(5) 0.5966(4) 0.0646(19) Uani 1 1 d . . . . .
H36A H 0.2931 0.9079 0.6175 0.097 Uiso 1 1 calc R U . . .
H36B H 0.2102 0.8733 0.6132 0.097 Uiso 1 1 calc R U . . .
H36C H 0.2329 0.8589 0.5397 0.097 Uiso 1 1 calc R U . . .
C37 C 0.1351(3) 0.7228(4) 0.6545(3) 0.0438(12) Uani 1 1 d . . . . .
H37 H 0.1112 0.6677 0.6725 0.053 Uiso 1 1 calc R U . . .
C38 C 0.0669(5) 0.7721(7) 0.5887(5) 0.075(2) Uani 1 1 d . . . . .
H38A H 0.0863 0.8254 0.5661 0.112 Uiso 1 1 calc R U . . .
H38B H 0.0307 0.7986 0.6099 0.112 Uiso 1 1 calc R U . . .
H38C H 0.0404 0.7237 0.5484 0.112 Uiso 1 1 calc R U . . .
C39 C 0.1652(5) 0.7935(5) 0.7242(4) 0.0596(17) Uani 1 1 d . . . . .
H39A H 0.1877 0.7557 0.7725 0.089 Uiso 1 1 calc R U . . .
H39B H 0.1224 0.8333 0.7256 0.089 Uiso 1 1 calc R U . . .
H39C H 0.2047 0.8362 0.7190 0.089 Uiso 1 1 calc R U . . .
I1 I 0.05999(2) 0.47150(2) 0.62608(2) 0.03787(15) Uani 0.96 1 d D U P C 1
Al1 Al 0.20429(7) 0.46069(8) 0.70657(7) 0.0164(2) Uani 0.96 1 d D U P C 1
C14 C 0.0308(4) 0.2531(6) 0.7538(5) 0.0438(17) Uani 0.7 1 d D U P D 1
H14A H 0.0314 0.3244 0.7592 0.066 Uiso 0.7 1 calc R U P D 1
H14B H -0.0024 0.2245 0.7779 0.066 Uiso 0.7 1 calc R U P D 1
H14C H 0.0108 0.2358 0.6986 0.066 Uiso 0.7 1 calc R U P D 1
C19 C 0.1334(3) 0.2264(4) 0.6407(3) 0.0381(11) Uani 1 1 d . . . E 1
H19 H 0.0860 0.2680 0.6257 0.046 Uiso 1 1 calc R U . E 1
C20 C 0.1054(5) 0.1206(5) 0.6144(4) 0.0604(18) Uani 1 1 d . . . E 1
H20A H 0.1501 0.0773 0.6266 0.091 Uiso 1 1 calc R U . E 1
H20B H 0.0751 0.1198 0.5582 0.091 Uiso 1 1 calc R U . E 1
H20C H 0.0732 0.0978 0.6417 0.091 Uiso 1 1 calc R U . E 1
C21 C 0.1784(4) 0.2628(4) 0.5926(3) 0.0467(13) Uani 1 1 d . . . E 1
H21A H 0.1945 0.3307 0.6067 0.070 Uiso 1 1 calc R U . E 1
H21B H 0.1454 0.2592 0.5372 0.070 Uiso 1 1 calc R U . E 1
H21C H 0.2241 0.2217 0.6033 0.070 Uiso 1 1 calc R U . E 1
C40 C 0.1478(4) 0.6231(4) 0.5161(3) 0.0270(11) Uani 0.7 1 d D U P F 1
H40 H 0.0957 0.6076 0.5159 0.032 Uiso 0.7 1 calc R U P F 1
C41 C 0.1733(5) 0.5302(6) 0.4865(6) 0.0308(16) Uani 0.7 1 d D U P F 1
H41A H 0.2271 0.5373 0.4922 0.046 Uiso 0.7 1 calc R U P F 1
H41B H 0.1404 0.5202 0.4316 0.046 Uiso 0.7 1 calc R U P F 1
H41C H 0.1688 0.4738 0.5169 0.046 Uiso 0.7 1 calc R U P F 1
C42 C 0.1341(5) 0.7043(6) 0.4555(4) 0.0356(16) Uani 0.7 1 d D U P F 1
H42A H 0.1143 0.7628 0.4720 0.053 Uiso 0.7 1 calc R U P F 1
H42B H 0.0965 0.6820 0.4052 0.053 Uiso 0.7 1 calc R U P F 1
H42C H 0.1829 0.7202 0.4506 0.053 Uiso 0.7 1 calc R U P F 1
C14A C 0.0368(8) 0.1632(14) 0.7536(9) 0.042(3) Uani 0.3 1 d D U P D 2
H14D H 0.0192 0.1723 0.6973 0.063 Uiso 0.3 1 calc R U P D 2
H14E H -0.0020 0.1893 0.7716 0.063 Uiso 0.3 1 calc R U P D 2
H14F H 0.0443 0.0932 0.7659 0.063 Uiso 0.3 1 calc R U P D 2
C40A C 0.2000(10) 0.6186(10) 0.5195(5) 0.040(3) Uani 0.3 1 d D U P F 2
H40A H 0.2527 0.6020 0.5219 0.048 Uiso 0.3 1 calc R U P F 2
C41A C 0.1472(14) 0.5310(14) 0.4839(16) 0.042(4) Uani 0.3 1 d D U P F 2
H41D H 0.1738 0.4704 0.5074 0.062 Uiso 0.3 1 calc R U P F 2
H41E H 0.1341 0.5294 0.4277 0.062 Uiso 0.3 1 calc R U P F 2
H41F H 0.0999 0.5373 0.4938 0.062 Uiso 0.3 1 calc R U P F 2
C42A C 0.1663(13) 0.6979(15) 0.4573(11) 0.042(3) Uani 0.3 1 d D U P F 2
H42D H 0.1207 0.7267 0.4622 0.063 Uiso 0.3 1 calc R U P F 2
H42E H 0.1516 0.6686 0.4056 0.063 Uiso 0.3 1 calc R U P F 2
H42F H 0.2050 0.7489 0.4643 0.063 Uiso 0.3 1 calc R U P F 2
I1A I 0.1108(5) 0.4173(8) 0.5683(4) 0.054(2) Uani 0.04 1 d D U P C 3
Al2 Al 0.2179(5) 0.4463(5) 0.6993(4) 0.0164(2) Uani 0.04 1 d D U P C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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'
Si Si 0.2541 0.3302 '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 Si1 C13 114.0(2) . . ?
N1 Si1 C16 111.5(2) . . ?
N1 Si1 C19 109.68(19) . . ?
C16 Si1 C13 105.2(2) . . ?
C16 Si1 C19 110.6(2) . . ?
C19 Si1 C13 105.6(2) . . ?
N2 Si2 C34 108.3(2) . . ?
N2 Si2 C37 110.8(2) . . ?
N2 Si2 C40 115.22(19) . . ?
N2 Si2 C40A 105.3(4) . . ?
C34 Si2 C37 107.3(3) . . ?
C34 Si2 C40 112.5(3) . . ?
C34 Si2 C40A 92.5(5) . . ?
C40 Si2 C37 102.3(3) . . ?
C40A Si2 C37 129.8(5) . . ?
Si1 N1 Al1 124.04(17) . . ?
C1 N1 Si1 114.3(2) . . ?
C1 N1 Al1 118.4(2) . . ?
C1 N1 Al2 124.1(3) . . ?
Al2 N1 Si1 121.3(3) . . ?
Si2 N2 Al1 121.98(18) . . ?
C22 N2 Si2 114.9(2) . . ?
C22 N2 Al1 123.1(3) . . ?
C22 N2 Al2 115.3(4) . . ?
Al2 N2 Si2 128.3(3) . . ?
C2 C1 N1 119.4(3) . . ?
C6 C1 N1 121.8(3) . . ?
C6 C1 C2 118.8(3) . . ?
C1 C2 C10 122.6(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C10 118.3(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.0(3) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 116.7(4) . . ?
C6 C7 H7 108.2 . . ?
C6 C7 C8 113.9(4) . . ?
C6 C7 C9 110.0(4) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 108.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.9 . . ?
C2 C10 C11 109.2(4) . . ?
C2 C10 C12 115.4(4) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 108.4(4) . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13 99.4 . . ?
Si1 C13 H13A 97.7 . . ?
C15 C13 Si1 115.7(4) . . ?
C15 C13 H13 99.4 . . ?
C15 C13 H13A 97.7 . . ?
C14 C13 Si1 120.7(4) . . ?
C14 C13 H13 99.4 . . ?
C14 C13 C15 115.7(5) . . ?
C14A C13 Si1 125.9(7) . . ?
C14A C13 H13A 97.7 . . ?
C14A C13 C15 113.0(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16 106.4 . . ?
C17 C16 Si1 115.3(4) . . ?
C17 C16 H16 106.4 . . ?
C18 C16 Si1 114.8(4) . . ?
C18 C16 H16 106.4 . . ?
C18 C16 C17 107.0(4) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C22 N2 120.1(4) . . ?
C23 C22 C27 119.8(4) . . ?
C27 C22 N2 120.0(4) . . ?
C22 C23 C31 124.0(4) . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 C31 117.0(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C28 124.6(4) . . ?
C26 C27 C22 119.2(5) . . ?
C26 C27 C28 116.1(5) . . ?
C27 C28 H28 107.8 . . ?
C27 C28 C29 110.2(4) . . ?
C27 C28 C30 114.0(5) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 108.9(5) . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 107.8 . . ?
C23 C31 C32 110.1(4) . . ?
C23 C31 C33 114.5(5) . . ?
C32 C31 H31 107.8 . . ?
C32 C31 C33 108.6(4) . . ?
C33 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34 106.1 . . ?
C35 C34 Si2 114.9(5) . . ?
C35 C34 H34 106.1 . . ?
C36 C34 Si2 114.6(5) . . ?
C36 C34 H34 106.1 . . ?
C36 C34 C35 108.2(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37 104.7 . . ?
C38 C37 Si2 114.8(5) . . ?
C38 C37 H37 104.7 . . ?
C39 C37 Si2 117.9(4) . . ?
C39 C37 H37 104.7 . . ?
C39 C37 C38 108.6(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 Al1 N2 134.65(15) . . ?
N1 Al1 I1 112.90(11) . . ?
N2 Al1 I1 112.43(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C19 H19 106.5 . . ?
C20 C19 Si1 113.2(4) . . ?
C20 C19 H19 106.5 . . ?
C21 C19 Si1 115.2(4) . . ?
C21 C19 H19 106.5 . . ?
C21 C19 C20 108.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C40 H40 105.4 . . ?
C41 C40 Si2 115.9(5) . . ?
C41 C40 H40 105.4 . . ?
C42 C40 Si2 114.9(5) . . ?
C42 C40 H40 105.4 . . ?
C42 C40 C41 108.7(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si2 C40A H40A 107.9 . . ?
C41A C40A Si2 117.4(14) . . ?
C41A C40A H40A 107.9 . . ?
C41A C40A C42A 102.4(16) . . ?
C42A C40A Si2 113.0(11) . . ?
C42A C40A H40A 107.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N1 Al2 N2 140.0(4) . . ?
N1 Al2 I1A 117.2(4) . . ?
N2 Al2 I1A 102.8(3) . . ?
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
Si1 N1 1.794(3) . ?
Si1 C13 1.909(5) . ?
Si1 C16 1.903(5) . ?
Si1 C19 1.904(5) . ?
Si2 N2 1.811(3) . ?
Si2 C34 1.911(6) . ?
Si2 C37 1.940(6) . ?
Si2 C40 1.927(6) . ?
Si2 C40A 1.925(7) . ?
N1 C1 1.467(4) . ?
N1 Al1 1.824(3) . ?
N1 Al2 1.790(5) . ?
N2 C22 1.462(5) . ?
N2 Al1 1.829(3) . ?
N2 Al2 1.797(5) . ?
C1 C2 1.422(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.398(6) . ?
C2 C10 1.501(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(6) . ?
C6 C7 1.519(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(6) . ?
C7 C9 1.527(7) . ?
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 H10 1.0000 . ?
C10 C11 1.519(6) . ?
C10 C12 1.532(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 H13A 1.0000 . ?
C13 C15 1.523(7) . ?
C13 C14 1.472(9) . ?
C13 C14A 1.461(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.547(7) . ?
C16 C18 1.523(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C23 1.411(6) . ?
C22 C27 1.426(6) . ?
C23 C24 1.399(7) . ?
C23 C31 1.515(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(7) . ?
C27 C28 1.524(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(8) . ?
C28 C30 1.534(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.529(6) . ?
C31 C33 1.545(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.551(9) . ?
C34 C36 1.536(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.544(9) . ?
C37 C39 1.542(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
I1 Al1 2.5457(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.552(8) . ?
C19 C21 1.536(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.533(6) . ?
C40 C42 1.533(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C40A H40A 1.0000 . ?
C40A C41A 1.533(7) . ?
C40A C42A 1.533(6) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
I1A Al2 2.524(5) . ?
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
Si1 N1 C1 C2 -92.8(4) . . . . ?
Si1 N1 C1 C6 85.7(4) . . . . ?
Si1 N1 Al1 N2 -143.37(19) . . . . ?
Si1 N1 Al1 I1 38.6(2) . . . . ?
Si1 N1 Al2 N2 -166.7(7) . . . . ?
Si1 N1 Al2 I1A 15.2(6) . . . . ?
Si2 N2 C22 C23 80.6(4) . . . . ?
Si2 N2 C22 C27 -96.8(4) . . . . ?
Si2 N2 Al1 N1 -172.63(17) . . . . ?
Si2 N2 Al1 I1 5.4(2) . . . . ?
Si2 N2 Al2 N1 -149.0(7) . . . . ?
Si2 N2 Al2 I1A 29.3(6) . . . . ?
N1 C1 C2 C3 176.1(4) . . . . ?
N1 C1 C2 C10 -9.1(6) . . . . ?
N1 C1 C6 C5 -177.0(4) . . . . ?
N1 C1 C6 C7 8.5(6) . . . . ?
N2 C22 C23 C24 -173.4(4) . . . . ?
N2 C22 C23 C31 9.9(6) . . . . ?
N2 C22 C27 C26 174.9(4) . . . . ?
N2 C22 C27 C28 -6.6(6) . . . . ?
C1 N1 Al1 N2 58.2(3) . . . . ?
C1 N1 Al1 I1 -119.8(2) . . . . ?
C1 N1 Al2 N2 20.6(11) . . . . ?
C1 N1 Al2 I1A -157.5(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C10 C11 -89.4(5) . . . . ?
C1 C2 C10 C12 148.3(4) . . . . ?
C1 C6 C7 C8 -135.4(5) . . . . ?
C1 C6 C7 C9 102.9(5) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
C2 C1 C6 C7 -173.1(4) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C2 C10 C11 85.5(5) . . . . ?
C3 C2 C10 C12 -36.9(6) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C4 C5 C6 C7 175.5(5) . . . . ?
C5 C6 C7 C8 49.9(6) . . . . ?
C5 C6 C7 C9 -71.8(5) . . . . ?
C6 C1 C2 C3 -2.4(6) . . . . ?
C6 C1 C2 C10 172.4(4) . . . . ?
C10 C2 C3 C4 -173.6(5) . . . . ?
C13 Si1 N1 C1 58.3(3) . . . . ?
C13 Si1 N1 Al1 -100.9(3) . . . . ?
C13 Si1 N1 Al2 -115.1(4) . . . . ?
C16 Si1 N1 C1 -60.6(3) . . . . ?
C16 Si1 N1 Al1 140.2(2) . . . . ?
C16 Si1 N1 Al2 126.0(4) . . . . ?
C22 N2 Al1 N1 9.3(4) . . . . ?
C22 N2 Al1 I1 -172.7(3) . . . . ?
C22 N2 Al2 N1 45.6(10) . . . . ?
C22 N2 Al2 I1A -136.2(4) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C22 C23 C31 C32 101.7(5) . . . . ?
C22 C23 C31 C33 -135.7(5) . . . . ?
C22 C27 C28 C29 -109.4(5) . . . . ?
C22 C27 C28 C30 127.7(5) . . . . ?
C23 C22 C27 C26 -2.5(6) . . . . ?
C23 C22 C27 C28 176.0(4) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C24 C23 C31 C32 -75.1(5) . . . . ?
C24 C23 C31 C33 47.5(6) . . . . ?
C24 C25 C26 C27 3.1(9) . . . . ?
C25 C26 C27 C22 -1.1(8) . . . . ?
C25 C26 C27 C28 -179.7(5) . . . . ?
C26 C27 C28 C29 69.1(6) . . . . ?
C26 C27 C28 C30 -53.7(6) . . . . ?
C27 C22 C23 C24 4.0(6) . . . . ?
C27 C22 C23 C31 -172.7(4) . . . . ?
C31 C23 C24 C25 174.9(5) . . . . ?
C34 Si2 N2 C22 -9.6(3) . . . . ?
C34 Si2 N2 Al1 172.3(3) . . . . ?
C34 Si2 N2 Al2 -175.0(4) . . . . ?
C37 Si2 N2 C22 -127.0(3) . . . . ?
C37 Si2 N2 Al1 54.8(3) . . . . ?
C37 Si2 N2 Al2 67.5(5) . . . . ?
Al1 N1 C1 C2 67.7(4) . . . . ?
Al1 N1 C1 C6 -113.9(4) . . . . ?
Al1 N1 Al2 N2 86.6(13) . . . . ?
Al1 N1 Al2 I1A -91.5(11) . . . . ?
Al1 N2 C22 C23 -101.2(4) . . . . ?
Al1 N2 C22 C27 81.4(4) . . . . ?
Al1 N2 Al2 N1 -86.6(13) . . . . ?
Al1 N2 Al2 I1A 91.6(11) . . . . ?
C19 Si1 N1 C1 176.5(3) . . . . ?
C19 Si1 N1 Al1 17.3(3) . . . . ?
C19 Si1 N1 Al2 3.1(4) . . . . ?
C40 Si2 N2 C22 117.4(3) . . . . ?
C40 Si2 N2 Al1 -60.7(3) . . . . ?
C40 Si2 N2 Al2 -48.0(5) . . . . ?
C40A Si2 N2 C22 88.4(6) . . . . ?
C40A Si2 N2 Al1 -89.8(6) . . . . ?
C40A Si2 N2 Al2 -77.0(7) . . . . ?
Al2 N1 C1 C2 80.4(5) . . . . ?
Al2 N1 C1 C6 -101.2(5) . . . . ?
Al2 N1 Al1 N2 -62.4(10) . . . . ?
Al2 N1 Al1 I1 119.6(10) . . . . ?
Al2 N2 C22 C23 -112.0(5) . . . . ?
Al2 N2 C22 C27 70.6(5) . . . . ?
Al2 N2 Al1 N1 62.3(10) . . . . ?
Al2 N2 Al1 I1 -119.7(10) . . . . ?
