#------------------------------------------------------------------------------
#$Date: 2026-04-09 00:48:09 +0200 (Thu 09 de Apr de 2026) $
#$Revision: 305484 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720845.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_7720845
loop_
_publ_author_name
'Kumar, Hemant'
'Kelley, Steven P.'
'Batra, Tanya'
'Nagendran, Selvarajan'
'Walensky, Justin R.'
_publ_section_title
;
 Aluminum dihydride from E(IV) precursors (E = Si, Ge) and its
 bond-activation reactivities.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d6dt00474a
_journal_year                    2026
_chemical_formula_moiety         'C30 H47 Al N4'
_chemical_formula_sum            'C30 H47 Al N4'
_chemical_formula_weight         490.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2026-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-03-16 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.307(4)
_cell_angle_beta                 109.658(4)
_cell_angle_gamma                106.332(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7577(10)
_cell_length_b                   12.7902(14)
_cell_length_c                   13.6017(15)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.29
_cell_volume                     1487.2(3)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5846
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.059
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.605727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 53935 reflections, Rint = 0.0779
 (26660 with I > 3sig(I), Rint = 0.0594)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.1046
_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)+6.5281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4354
_reflns_number_total             5846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00474a2.cif
_cod_data_source_block           s1
_cod_database_code               7720845
_shelx_shelxl_version_number     2019/3
_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   0.995
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.692(4)
 0.308(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Al(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C9(H9), C13(H13), C24(H24), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C23(H23A,H23B), C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.0122(2) 0.73979(17) 0.24520(16) 0.0259(4) Uani 1 1 d . . . . .
H H 0.103(8) 0.679(5) 0.191(5) 0.031 Uiso 1 1 d R . . . .
N1 N -0.2046(5) 0.6873(4) 0.2254(4) 0.0257(11) Uani 1 1 d . . . . .
N2 N -0.0817(6) 0.7956(4) 0.1191(4) 0.0293(12) Uani 1 1 d . . . . .
N3 N 0.1103(6) 0.8844(4) 0.3491(4) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.0875(6) 0.6921(4) 0.3789(4) 0.0251(11) Uani 1 1 d . . . . .
C1 C -0.2931(7) 0.7387(5) 0.1668(5) 0.0276(14) Uani 1 1 d . . . . .
C2 C -0.2209(7) 0.8011(5) 0.1021(5) 0.0302(14) Uani 1 1 d . . . . .
C3 C -0.2927(8) 0.8567(6) 0.0265(6) 0.0382(16) Uani 1 1 d . . . . .
H3 H -0.235743 0.884678 -0.014840 0.046 Uiso 1 1 calc R . . . .
C4 C -0.4310(9) 0.8770(6) 0.0028(7) 0.050(2) Uani 1 1 d . . . . .
H4 H -0.451284 0.918780 -0.050098 0.060 Uiso 1 1 calc R . . . .
C5 C -0.5441(8) 0.8464(6) 0.0436(7) 0.049(2) Uani 1 1 d . . . . .
H5 H -0.628432 0.872753 0.019231 0.059 Uiso 1 1 calc R . . . .
C6 C -0.5457(8) 0.7808(6) 0.1168(7) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.633462 0.767031 0.135516 0.058 Uiso 1 1 calc R . . . .
C7 C -0.4406(7) 0.7321(6) 0.1672(6) 0.0372(16) Uani 1 1 d . . . . .
H7 H -0.472964 0.685435 0.210044 0.045 Uiso 1 1 calc R . . . .
C8 C -0.2729(7) 0.6057(5) 0.2774(5) 0.0312(15) Uani 1 1 d . . . . .
H8A H -0.326497 0.638965 0.315863 0.037 Uiso 1 1 calc R . . . .
H8B H -0.188998 0.589690 0.331368 0.037 Uiso 1 1 calc R . . . .
C9 C -0.3887(8) 0.4953(6) 0.1968(5) 0.0359(16) Uani 1 1 d . . . . .
H9 H -0.476040 0.512214 0.145572 0.043 Uiso 1 1 calc R . . . .
C10 C -0.3142(12) 0.4418(7) 0.1315(8) 0.069(3) Uani 1 1 d . . . . .
H10A H -0.274894 0.494223 0.092565 0.103 Uiso 1 1 calc GR . . . .
H10B H -0.391777 0.372335 0.079962 0.103 Uiso 1 1 calc GR . . . .
H10C H -0.228162 0.424537 0.180352 0.103 Uiso 1 1 calc GR . . . .
C11 C -0.4551(9) 0.4132(7) 0.2540(7) 0.053(2) Uani 1 1 d . . . . .
H11A H -0.371605 0.394224 0.303485 0.079 Uiso 1 1 calc GR . . . .
H11B H -0.532784 0.344823 0.200854 0.079 Uiso 1 1 calc GR . . . .
H11C H -0.503980 0.447568 0.294756 0.079 Uiso 1 1 calc GR . . . .
C12 C -0.0012(8) 0.8325(6) 0.0493(5) 0.0332(15) Uani 1 1 d . . . . .
H12A H 0.108372 0.837849 0.083702 0.040 Uiso 1 1 calc R . . . .
H12B H -0.001801 0.908567 0.042771 0.040 Uiso 1 1 calc R . . . .
C13 C -0.0738(8) 0.7536(6) -0.0644(5) 0.0385(17) Uani 1 1 d . . . . .
H13 H -0.183323 0.750611 -0.099310 0.046 Uiso 1 1 calc R . . . .
C14 C 0.0143(9) 0.8025(8) -0.1300(6) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.013731 0.878881 -0.130682 0.081 Uiso 1 1 calc GR . . . .
H14B H -0.035330 0.755630 -0.203874 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.121554 0.804656 -0.097853 0.081 Uiso 1 1 calc GR . . . .
C15 C -0.0762(14) 0.6345(7) -0.0615(7) 0.074(3) Uani 1 1 d . . . . .
H15A H 0.030381 0.635488 -0.028075 0.112 Uiso 1 1 calc GR . . . .
H15B H -0.125179 0.586871 -0.135056 0.112 Uiso 1 1 calc GR . . . .
H15C H -0.135178 0.604425 -0.019384 0.112 Uiso 1 1 calc GR . . . .
C16 C 0.1371(6) 0.8806(5) 0.4521(5) 0.0249(13) Uani 1 1 d . . . . .
C17 C 0.1254(7) 0.7673(5) 0.4701(5) 0.0254(13) Uani 1 1 d . . . . .
C18 C 0.1539(8) 0.7399(6) 0.5705(5) 0.0350(15) Uani 1 1 d . . . . .
H18 H 0.145308 0.663585 0.567495 0.042 Uiso 1 1 calc R . . . .
C19 C 0.1918(8) 0.8026(6) 0.6725(6) 0.0408(17) Uani 1 1 d . . . . .
H19 H 0.204873 0.762904 0.727443 0.049 Uiso 1 1 calc R . . . .
C20 C 0.2135(8) 0.9150(7) 0.7061(6) 0.0457(19) Uani 1 1 d . . . . .
H20 H 0.236697 0.942754 0.780185 0.055 Uiso 1 1 calc R . . . .
C21 C 0.2046(8) 0.9906(6) 0.6420(6) 0.0400(17) Uani 1 1 d . . . . .
H21 H 0.222079 1.064506 0.678533 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1744(7) 0.9761(6) 0.5334(5) 0.0347(15) Uani 1 1 d . . . . .
H22 H 0.179782 1.042975 0.509103 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1448(7) 0.9945(5) 0.3226(5) 0.0304(14) Uani 1 1 d . . . . .
H23A H 0.099081 1.040834 0.356489 0.036 Uiso 1 1 calc R . . . .
H23B H 0.095479 0.983309 0.243650 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3197(8) 1.0580(6) 0.3608(6) 0.0410(17) Uani 1 1 d . . . . .
H24 H 0.368837 1.065941 0.440104 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3929(10) 0.9938(8) 0.3057(9) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.370186 0.917850 0.317462 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.505511 1.032757 0.335653 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.350627 0.989116 0.228308 0.107 Uiso 1 1 calc GR . . . .
C26 C 0.3455(10) 1.1749(7) 0.3410(8) 0.071(3) Uani 1 1 d . . . . .
H26A H 0.297513 1.168841 0.263617 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.457122 1.216589 0.367546 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.298595 1.214725 0.379060 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.0957(7) 0.5799(5) 0.3799(5) 0.0320(14) Uani 1 1 d . . . . .
H27A H 0.043896 0.532834 0.305112 0.038 Uiso 1 1 calc R . . . .
H27B H 0.037298 0.545621 0.421688 0.038 Uiso 1 1 calc R . . . .
C28 C 0.2623(7) 0.5781(5) 0.4284(5) 0.0318(14) Uani 1 1 d . . . . .
H28 H 0.311066 0.620488 0.505746 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3611(9) 0.6343(7) 0.3705(7) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.315482 0.593373 0.294549 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.466608 0.633303 0.404133 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.364741 0.712189 0.375536 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.2537(10) 0.4565(7) 0.4235(7) 0.0487(18) Uani 1 1 d . . . . .
H30A H 0.187880 0.422621 0.460006 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.358198 0.454572 0.459167 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.209469 0.414259 0.348066 0.073 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 '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'
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 H 129(2) . . ?
N1 Al1 N2 78.8(2) . . ?
N1 Al1 N4 95.5(2) . . ?
N2 Al1 H 96(2) . . ?
N3 Al1 H 124(2) . . ?
N3 Al1 N1 106.81(19) . . ?
N3 Al1 N2 96.5(2) . . ?
N3 Al1 N4 79.8(2) . . ?
N4 Al1 H 92(2) . . ?
N4 Al1 N2 172.1(2) . . ?
C1 N1 Al1 115.9(4) . . ?
C1 N1 C8 118.6(5) . . ?
C8 N1 Al1 125.2(4) . . ?
C2 N2 Al1 116.4(4) . . ?
C2 N2 C12 121.0(6) . . ?
C12 N2 Al1 122.5(4) . . ?
C16 N3 Al1 115.4(4) . . ?
C16 N3 C23 119.1(5) . . ?
C23 N3 Al1 125.3(4) . . ?
C17 N4 Al1 115.9(4) . . ?
C17 N4 C27 121.3(5) . . ?
C27 N4 Al1 122.7(4) . . ?
N1 C1 C2 112.7(5) . . ?
N1 C1 C7 122.9(6) . . ?
C7 C1 C2 124.3(6) . . ?
N2 C2 C1 111.7(6) . . ?
N2 C2 C3 123.1(6) . . ?
C3 C2 C1 125.1(6) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 C2 131.3(7) . . ?
C4 C3 H3 114.4 . . ?
C3 C4 H4 114.8 . . ?
C5 C4 C3 130.3(8) . . ?
C5 C4 H4 114.8 . . ?
C4 C5 H5 117.0 . . ?
C4 C5 C6 125.9(7) . . ?
C6 C5 H5 117.0 . . ?
C5 C6 H6 114.7 . . ?
C7 C6 C5 130.5(8) . . ?
C7 C6 H6 114.7 . . ?
C1 C7 H7 114.0 . . ?
C6 C7 C1 132.0(7) . . ?
C6 C7 H7 114.0 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C9 112.5(5) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9 108.2 . . ?
C10 C9 C8 111.6(6) . . ?
C10 C9 H9 108.2 . . ?
C11 C9 C8 110.7(6) . . ?
C11 C9 H9 108.2 . . ?
C11 C9 C10 109.9(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
N2 C12 C13 113.6(5) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13 108.2 . . ?
C14 C13 C12 108.8(6) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 111.2(7) . . ?
C15 C13 C12 112.1(6) . . ?
C15 C13 H13 108.2 . . ?
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 . . ?
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 . . ?
N3 C16 C17 113.1(5) . . ?
N3 C16 C22 122.6(6) . . ?
C22 C16 C17 124.3(6) . . ?
N4 C17 C16 111.8(5) . . ?
N4 C17 C18 122.9(6) . . ?
C18 C17 C16 125.3(6) . . ?
C17 C18 H18 113.8 . . ?
C19 C18 C17 132.4(7) . . ?
C19 C18 H18 113.8 . . ?
C18 C19 H19 115.3 . . ?
C18 C19 C20 129.4(7) . . ?
C20 C19 H19 115.3 . . ?
C19 C20 H20 117.0 . . ?
C19 C20 C21 126.1(7) . . ?
C21 C20 H20 117.0 . . ?
C20 C21 H21 114.8 . . ?
C22 C21 C20 130.5(7) . . ?
C22 C21 H21 114.8 . . ?
C16 C22 H22 114.0 . . ?
C21 C22 C16 132.0(7) . . ?
C21 C22 H22 114.0 . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
N3 C23 C24 112.7(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24 108.3 . . ?
C25 C24 C23 111.0(6) . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 111.6(7) . . ?
C26 C24 C23 109.3(6) . . ?
C26 C24 H24 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 108.7 . . ?
N4 C27 H27B 108.7 . . ?
N4 C27 C28 114.2(5) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28 108.4 . . ?
C29 C28 C27 111.5(6) . . ?
C29 C28 H28 108.4 . . ?
C30 C28 C27 108.6(6) . . ?
C30 C28 H28 108.4 . . ?
C30 C28 C29 111.6(6) . . ?
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 . . ?
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 H 1.62(6) . ?
Al1 N1 1.942(5) . ?
Al1 N2 1.978(6) . ?
Al1 N3 1.940(5) . ?
Al1 N4 1.963(5) . ?
N1 C1 1.343(8) . ?
N1 C8 1.465(8) . ?
N2 C2 1.323(8) . ?
N2 C12 1.466(8) . ?
N3 C16 1.345(8) . ?
N3 C23 1.474(8) . ?
N4 C17 1.337(8) . ?
N4 C27 1.461(8) . ?
C1 C2 1.480(9) . ?
C1 C7 1.419(9) . ?
C2 C3 1.427(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(9) . ?
C9 H9 1.0000 . ?
C9 C10 1.532(11) . ?
C9 C11 1.514(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.541(9) . ?
C13 H13 1.0000 . ?
C13 C14 1.510(10) . ?
C13 C15 1.523(11) . ?
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 C17 1.479(8) . ?
C16 C22 1.409(8) . ?
C17 C18 1.410(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(9) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(9) . ?
C24 H24 1.0000 . ?
C24 C25 1.510(11) . ?
C24 C26 1.519(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.544(9) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(9) . ?
C28 C30 1.525(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
Al1 N1 C1 C2 17.2(6) . . . . ?
Al1 N1 C1 C7 -163.4(5) . . . . ?
Al1 N1 C8 C9 -113.6(6) . . . . ?
Al1 N2 C2 C1 -13.5(7) . . . . ?
Al1 N2 C2 C3 169.1(5) . . . . ?
Al1 N2 C12 C13 110.9(6) . . . . ?
Al1 N3 C16 C17 15.4(6) . . . . ?
Al1 N3 C16 C22 -165.4(5) . . . . ?
Al1 N3 C23 C24 -112.4(6) . . . . ?
Al1 N4 C17 C16 -13.4(6) . . . . ?
Al1 N4 C17 C18 168.0(5) . . . . ?
Al1 N4 C27 C28 113.3(5) . . . . ?
N1 C1 C2 N2 -2.2(7) . . . . ?
N1 C1 C2 C3 175.1(6) . . . . ?
N1 C1 C7 C6 177.4(7) . . . . ?
N1 C8 C9 C10 56.7(8) . . . . ?
N1 C8 C9 C11 179.4(6) . . . . ?
N2 C2 C3 C4 -175.4(7) . . . . ?
N2 C12 C13 C14 177.6(6) . . . . ?
N2 C12 C13 C15 -59.0(9) . . . . ?
N3 C16 C17 N4 -1.2(7) . . . . ?
N3 C16 C17 C18 177.3(6) . . . . ?
N3 C16 C22 C21 179.4(7) . . . . ?
N3 C23 C24 C25 62.4(8) . . . . ?
N3 C23 C24 C26 -174.1(7) . . . . ?
N4 C17 C18 C19 -179.0(7) . . . . ?
N4 C27 C28 C29 -56.1(8) . . . . ?
N4 C27 C28 C30 -179.5(6) . . . . ?
C1 N1 C8 C9 72.9(7) . . . . ?
C1 C2 C3 C4 7.5(12) . . . . ?
C2 N2 C12 C13 -71.0(8) . . . . ?
C2 C1 C7 C6 -3.3(11) . . . . ?
C2 C3 C4 C5 -2.1(14) . . . . ?
C3 C4 C5 C6 -3.6(14) . . . . ?
C4 C5 C6 C7 0.9(14) . . . . ?
C5 C6 C7 C1 4.9(14) . . . . ?
C7 C1 C2 N2 178.5(6) . . . . ?
C7 C1 C2 C3 -4.2(10) . . . . ?
C8 N1 C1 C2 -168.7(5) . . . . ?
C8 N1 C1 C7 10.7(9) . . . . ?
C12 N2 C2 C1 168.3(5) . . . . ?
C12 N2 C2 C3 -9.1(9) . . . . ?
C16 N3 C23 C24 72.7(7) . . . . ?
C16 C17 C18 C19 2.6(11) . . . . ?
C17 N4 C27 C28 -69.6(7) . . . . ?
C17 C16 C22 C21 -1.5(11) . . . . ?
C17 C18 C19 C20 0.0(13) . . . . ?
C18 C19 C20 C21 -1.6(13) . . . . ?
C19 C20 C21 C22 -0.4(13) . . . . ?
C20 C21 C22 C16 2.9(13) . . . . ?
C22 C16 C17 N4 179.6(6) . . . . ?
C22 C16 C17 C18 -1.8(9) . . . . ?
C23 N3 C16 C17 -169.2(5) . . . . ?
C23 N3 C16 C22 10.0(8) . . . . ?
C27 N4 C17 C16 169.3(5) . . . . ?
C27 N4 C17 C18 -9.3(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.692(4)
2 0.308(4)
