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#$Date: 2025-08-29 01:09:22 +0300 (Fri, 29 Aug 2025) $
#$Revision: 301923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575554.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_1575554
loop_
_publ_author_name
'Yang, Wenbang'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Synthesis, properties, and chemoselective reactions of an AlH--BH
 functional group
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05133A
_journal_year                    2025
_chemical_formula_moiety         'C42 H64 Al2 N4'
_chemical_formula_sum            'C42 H64 Al2 N4'
_chemical_formula_weight         678.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9088(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.63125(14)
_cell_length_b                   20.16105(19)
_cell_length_c                   15.31570(14)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.6220
_cell_measurement_theta_min      3.6310
_cell_volume                     4146.28(7)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.797
_diffrn_reflns_theta_min         3.659
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0408
_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)+(0.0562P)²+0.7302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6642
_reflns_number_total             8227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05133a3.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575554
_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. 
;
loop_
_space_group_symop_operation_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_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 0.19962(3) 0.25566(2) 0.47839(3) 0.02510(11) Uani 1 1 d . . . . .
Al2 Al 0.32554(3) 0.22071(2) 0.62001(3) 0.02825(11) Uani 1 1 d . . . . .
H1 H 0.1022(17) 0.2171(11) 0.4585(16) 0.051(6) Uiso 1 1 d . . . . .
H2 H 0.4381(17) 0.2352(11) 0.6206(15) 0.046(6) Uiso 1 1 d . . . . .
N1 N 0.25279(9) 0.25215(6) 0.36882(8) 0.0275(3) Uani 1 1 d . . . . .
C1 C 0.21054(12) 0.28641(8) 0.29821(10) 0.0316(3) Uani 1 1 d . . . . .
C2 C 0.14605(12) 0.33987(9) 0.30339(10) 0.0353(3) Uani 1 1 d . . . . .
H2A H 0.110155 0.355994 0.248834 0.042 Uiso 1 1 calc R U . . .
C3 C 0.12885(11) 0.37205(8) 0.38033(10) 0.0312(3) Uani 1 1 d . . . . .
N3 N 0.15874(9) 0.34735(6) 0.46119(8) 0.0257(2) Uani 1 1 d . . . . .
C4 C 0.23069(15) 0.26968(10) 0.20661(11) 0.0448(4) Uani 1 1 d . . . . .
H4A H 0.296193 0.248595 0.211551 0.067 Uiso 1 1 calc R U . . .
H4B H 0.229612 0.310412 0.171540 0.067 Uiso 1 1 calc R U . . .
H4C H 0.179311 0.239194 0.177411 0.067 Uiso 1 1 calc R U . . .
C5 C 0.07630(15) 0.43819(9) 0.36951(12) 0.0449(4) Uani 1 1 d . . . . .
H5A H 0.021209 0.438128 0.403042 0.067 Uiso 1 1 calc R U . . .
H5B H 0.050151 0.445888 0.306629 0.067 Uiso 1 1 calc R U . . .
H5C H 0.123404 0.473500 0.391823 0.067 Uiso 1 1 calc R U . . .
C6 C 0.32503(11) 0.20119(8) 0.36053(9) 0.0285(3) Uani 1 1 d . . . . .
C7 C 0.42743(12) 0.21634(9) 0.38509(10) 0.0336(3) Uani 1 1 d . . . . .
C8 C 0.49565(13) 0.16547(10) 0.37939(11) 0.0407(4) Uani 1 1 d . . . . .
H8A H 0.564889 0.174495 0.394554 0.049 Uiso 1 1 calc R U . . .
C9 C 0.46471(14) 0.10216(10) 0.35214(11) 0.0426(4) Uani 1 1 d . . . . .
H9A H 0.512503 0.068321 0.349070 0.051 Uiso 1 1 calc R U . . .
C10 C 0.36453(14) 0.08834(9) 0.32950(11) 0.0397(4) Uani 1 1 d . . . . .
H10A H 0.343963 0.044665 0.311617 0.048 Uiso 1 1 calc R U . . .
C11 C 0.29265(12) 0.13732(8) 0.33234(9) 0.0328(3) Uani 1 1 d . . . . .
C12 C 0.46171(13) 0.28537(10) 0.41606(12) 0.0407(4) Uani 1 1 d . . . . .
H12A H 0.413312 0.302544 0.452823 0.049 Uiso 1 1 calc R U . . .
C13 C 0.56472(15) 0.28603(13) 0.47444(15) 0.0563(5) Uani 1 1 d . . . . .
H13A H 0.615031 0.273199 0.438976 0.084 Uiso 1 1 calc R U . . .
H13B H 0.565823 0.254585 0.523399 0.084 Uiso 1 1 calc R U . . .
H13C H 0.579311 0.330716 0.498351 0.084 Uiso 1 1 calc R U . . .
C14 C 0.46019(19) 0.33338(12) 0.33848(16) 0.0624(6) Uani 1 1 d . . . . .
H14A H 0.481703 0.377410 0.361263 0.094 Uiso 1 1 calc R U . . .
H14B H 0.392450 0.336183 0.304587 0.094 Uiso 1 1 calc R U . . .
H14C H 0.505461 0.317312 0.299896 0.094 Uiso 1 1 calc R U . . .
C15 C 0.18356(13) 0.12000(9) 0.30439(11) 0.0388(4) Uani 1 1 d . . . . .
H15A H 0.144032 0.161900 0.302850 0.047 Uiso 1 1 calc R U . . .
C16 C 0.16520(18) 0.09001(13) 0.21101(14) 0.0623(6) Uani 1 1 d . . . . .
H16A H 0.189905 0.120483 0.169891 0.093 Uiso 1 1 calc R U . . .
H16B H 0.093643 0.082836 0.191746 0.093 Uiso 1 1 calc R U . . .
H16C H 0.200321 0.047552 0.211710 0.093 Uiso 1 1 calc R U . . .
C17 C 0.14752(16) 0.07266(11) 0.37000(15) 0.0526(5) Uani 1 1 d . . . . .
H17A H 0.075867 0.065001 0.352194 0.079 Uiso 1 1 calc R U . . .
H17B H 0.160456 0.092201 0.429461 0.079 Uiso 1 1 calc R U . . .
H17C H 0.183097 0.030386 0.370455 0.079 Uiso 1 1 calc R U . . .
C18 C 0.15052(11) 0.38679(7) 0.53766(9) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.06668(11) 0.37964(7) 0.57940(9) 0.0263(3) Uani 1 1 d . . . . .
C20 C 0.06538(12) 0.41424(7) 0.65781(10) 0.0306(3) Uani 1 1 d . . . . .
H20A H 0.009526 0.409874 0.686889 0.037 Uiso 1 1 calc R U . . .
C21 C 0.14362(13) 0.45489(7) 0.69445(10) 0.0331(3) Uani 1 1 d . . . . .
H21A H 0.142190 0.477033 0.748977 0.040 Uiso 1 1 calc R U . . .
C22 C 0.22392(13) 0.46305(7) 0.65110(11) 0.0342(3) Uani 1 1 d . . . . .
H22A H 0.276678 0.491842 0.675645 0.041 Uiso 1 1 calc R U . . .
C23 C 0.22890(11) 0.42992(7) 0.57228(10) 0.0300(3) Uani 1 1 d D . . . .
C24 C -0.02086(11) 0.33537(8) 0.54225(10) 0.0325(3) Uani 1 1 d . . . . .
H24A H -0.009504 0.317936 0.483678 0.039 Uiso 1 1 calc R U . . .
C25 C -0.11780(13) 0.37512(11) 0.52691(14) 0.0492(5) Uani 1 1 d . . . . .
H25A H -0.172826 0.346362 0.500194 0.074 Uiso 1 1 calc R U . . .
H25B H -0.111716 0.412324 0.487012 0.074 Uiso 1 1 calc R U . . .
H25C H -0.131023 0.392146 0.583685 0.074 Uiso 1 1 calc R U . . .
C26 C -0.02882(15) 0.27612(9) 0.60303(13) 0.0460(4) Uani 1 1 d . . . . .
H26A H -0.036103 0.292096 0.662011 0.069 Uiso 1 1 calc R U . . .
H26B H 0.031521 0.249000 0.607679 0.069 Uiso 1 1 calc R U . . .
H26C H -0.086973 0.249309 0.578347 0.069 Uiso 1 1 calc R U . . .
C27 C 0.31666(17) 0.44106(13) 0.52417(19) 0.0371(5) Uani 0.931(5) 1 d D U P A 1
H27A H 0.303110 0.416686 0.466478 0.045 Uiso 0.931(5) 1 calc R U P A 1
C28 C 0.41339(14) 0.41424(11) 0.57796(14) 0.0465(6) Uani 0.931(5) 1 d D . P A 1
H28A H 0.405162 0.367162 0.590879 0.070 Uiso 0.931(5) 1 calc R U P A 1
H28B H 0.467476 0.419411 0.543830 0.070 Uiso 0.931(5) 1 calc R U P A 1
H28C H 0.429551 0.438970 0.633675 0.070 Uiso 0.931(5) 1 calc R U P A 1
C29 C 0.33087(19) 0.51427(13) 0.5047(2) 0.0652(8) Uani 0.931(5) 1 d D . P A 1
H29A H 0.387738 0.519376 0.473904 0.098 Uiso 0.931(5) 1 calc R U P A 1
H29B H 0.270637 0.531387 0.467265 0.098 Uiso 0.931(5) 1 calc R U P A 1
H29C H 0.343379 0.539112 0.560548 0.098 Uiso 0.931(5) 1 calc R U P A 1
C27' C 0.3310(14) 0.4335(15) 0.5431(16) 0.029(8) Uiso 0.069(5) 1 d D U P A 2
H27B H 0.354814 0.388232 0.530329 0.034 Uiso 0.069(5) 1 calc R U P A 2
C28' C 0.409(2) 0.4700(15) 0.6090(16) 0.052(8) Uiso 0.069(5) 1 d D . P A 2
H28D H 0.424609 0.444305 0.663985 0.078 Uiso 0.069(5) 1 calc R U P A 2
H28E H 0.470178 0.475336 0.583481 0.078 Uiso 0.069(5) 1 calc R U P A 2
H28F H 0.383993 0.513744 0.621781 0.078 Uiso 0.069(5) 1 calc R U P A 2
C29' C 0.3095(18) 0.4749(13) 0.4588(14) 0.037(6) Uiso 0.069(5) 1 d D . P A 2
H29D H 0.259219 0.452483 0.415331 0.056 Uiso 0.069(5) 1 calc R U P A 2
H29E H 0.284687 0.518618 0.472527 0.056 Uiso 0.069(5) 1 calc R U P A 2
H29F H 0.370873 0.480210 0.434227 0.056 Uiso 0.069(5) 1 calc R U P A 2
N31 N 0.32079(10) 0.26012(6) 0.74371(8) 0.0314(3) Uani 1 1 d . . . . .
C32 C 0.36170(14) 0.20279(8) 0.79942(10) 0.0393(4) Uani 1 1 d . . . . .
H32A H 0.353688 0.210581 0.861631 0.047 Uiso 1 1 calc R U . . .
H32B H 0.433672 0.198073 0.797898 0.047 Uiso 1 1 calc R U . . .
C33 C 0.30768(16) 0.13983(8) 0.76540(11) 0.0431(4) Uani 1 1 d . . . . .
H33A H 0.346609 0.100494 0.789595 0.052 Uiso 1 1 calc R U . . .
H33B H 0.241675 0.137958 0.783992 0.052 Uiso 1 1 calc R U . . .
N34 N 0.29595(10) 0.14052(6) 0.66891(8) 0.0313(3) Uani 1 1 d . . . . .
C35 C 0.21892(15) 0.27526(10) 0.75767(13) 0.0457(4) Uani 1 1 d . . . . .
H35A H 0.193986 0.314281 0.722572 0.069 Uiso 1 1 calc R U . . .
H35B H 0.219500 0.284332 0.820626 0.069 Uiso 1 1 calc R U . . .
H35C H 0.175487 0.237260 0.739122 0.069 Uiso 1 1 calc R U . . .
C36 C 0.38483(17) 0.31867(10) 0.76973(12) 0.0493(5) Uani 1 1 d . . . . .
H36A H 0.451851 0.310116 0.757313 0.074 Uiso 1 1 calc R U . . .
H36B H 0.388488 0.327173 0.833212 0.074 Uiso 1 1 calc R U . . .
H36C H 0.356509 0.357461 0.735889 0.074 Uiso 1 1 calc R U . . .
C37 C 0.26892(12) 0.07896(7) 0.62623(10) 0.0306(3) Uani 1 1 d . . . . .
C38 C 0.33809(12) 0.04533(8) 0.58356(10) 0.0330(3) Uani 1 1 d . . . . .
C39 C 0.31217(14) -0.01524(8) 0.54211(11) 0.0380(4) Uani 1 1 d . . . . .
H39A H 0.359105 -0.037081 0.512861 0.046 Uiso 1 1 calc R U . . .
C40 C 0.22034(15) -0.04472(9) 0.54205(12) 0.0421(4) Uani 1 1 d . . . . .
C41 C 0.15249(15) -0.01097(9) 0.58357(13) 0.0433(4) Uani 1 1 d . . . . .
H41A H 0.088938 -0.030149 0.584116 0.052 Uiso 1 1 calc R U . . .
C42 C 0.17484(13) 0.05034(8) 0.62457(12) 0.0381(4) Uani 1 1 d . . . . .
C43 C 0.44006(14) 0.07416(9) 0.58347(12) 0.0418(4) Uani 1 1 d . . . . .
H43A H 0.482871 0.040530 0.563090 0.063 Uiso 1 1 calc R U . . .
H43B H 0.469063 0.088189 0.643654 0.063 Uiso 1 1 calc R U . . .
H43C H 0.434572 0.112515 0.543617 0.063 Uiso 1 1 calc R U . . .
C44 C 0.19362(19) -0.10984(10) 0.49499(15) 0.0575(5) Uani 1 1 d . . . . .
H44A H 0.134971 -0.128782 0.514784 0.086 Uiso 1 1 calc R U . . .
H44B H 0.249699 -0.140693 0.508805 0.086 Uiso 1 1 calc R U . . .
H44C H 0.178876 -0.102255 0.430860 0.086 Uiso 1 1 calc R U . . .
C45 C 0.09460(15) 0.08592(10) 0.66293(16) 0.0518(5) Uani 1 1 d . . . . .
H45A H 0.029467 0.067190 0.637933 0.078 Uiso 1 1 calc R U . . .
H45B H 0.095643 0.133206 0.648302 0.078 Uiso 1 1 calc R U . . .
H45C H 0.106570 0.080467 0.727478 0.078 Uiso 1 1 calc R U . . .
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
N3 Al1 N1 93.37(5) . . ?
N3 Al1 Al2 120.12(4) . . ?
N1 Al1 Al2 114.65(4) . . ?
N34 Al2 N31 85.51(6) . . ?
N34 Al2 Al1 114.31(5) . . ?
N31 Al2 Al1 122.43(4) . . ?
C1 N1 C6 120.35(12) . . ?
C1 N1 Al1 120.74(10) . . ?
C6 N1 Al1 117.64(9) . . ?
N1 C1 C2 122.83(13) . . ?
N1 C1 C4 121.10(14) . . ?
C2 C1 C4 116.07(14) . . ?
C3 C2 C1 126.98(14) . . ?
N3 C3 C2 122.74(14) . . ?
N3 C3 C5 119.72(14) . . ?
C2 C3 C5 117.52(14) . . ?
C3 N3 C18 119.81(12) . . ?
C3 N3 Al1 121.22(10) . . ?
C18 N3 Al1 118.61(9) . . ?
C11 C6 C7 121.52(14) . . ?
C11 C6 N1 119.75(14) . . ?
C7 C6 N1 118.66(14) . . ?
C8 C7 C6 117.50(16) . . ?
C8 C7 C12 121.34(15) . . ?
C6 C7 C12 121.16(15) . . ?
C9 C8 C7 121.57(16) . . ?
C10 C9 C8 119.92(16) . . ?
C9 C10 C11 121.27(17) . . ?
C10 C11 C6 118.20(15) . . ?
C10 C11 C15 119.18(16) . . ?
C6 C11 C15 122.62(14) . . ?
C7 C12 C13 113.14(17) . . ?
C7 C12 C14 112.03(16) . . ?
C13 C12 C14 109.68(17) . . ?
C11 C15 C17 111.67(15) . . ?
C11 C15 C16 110.43(15) . . ?
C17 C15 C16 110.37(17) . . ?
C23 C18 C19 120.94(13) . . ?
C23 C18 N3 119.23(13) . . ?
C19 C18 N3 119.77(13) . . ?
C20 C19 C18 118.15(14) . . ?
C20 C19 C24 119.45(13) . . ?
C18 C19 C24 122.40(13) . . ?
C21 C20 C19 121.54(14) . . ?
C22 C21 C20 119.55(14) . . ?
C21 C22 C23 121.32(15) . . ?
C22 C23 C18 118.41(14) . . ?
C22 C23 C27 120.52(16) . . ?
C18 C23 C27 121.07(16) . . ?
C22 C23 C27' 114.3(10) . . ?
C18 C23 C27' 125.9(11) . . ?
C19 C24 C25 110.61(14) . . ?
C19 C24 C26 111.35(14) . . ?
C25 C24 C26 110.66(15) . . ?
C29 C27 C23 111.92(19) . . ?
C29 C27 C28 108.71(19) . . ?
C23 C27 C28 111.3(2) . . ?
C29' C27' C28' 107.9(16) . . ?
C29' C27' C23 102.8(16) . . ?
C28' C27' C23 113(2) . . ?
C35 N31 C36 108.80(15) . . ?
C35 N31 C32 110.34(14) . . ?
C36 N31 C32 108.63(14) . . ?
C35 N31 Al2 113.09(11) . . ?
C36 N31 Al2 116.31(11) . . ?
C32 N31 Al2 99.18(9) . . ?
N31 C32 C33 110.00(14) . . ?
N34 C33 C32 107.61(13) . . ?
C37 N34 C33 115.60(13) . . ?
C37 N34 Al2 129.23(10) . . ?
C33 N34 Al2 115.07(11) . . ?
C42 C37 C38 118.43(15) . . ?
C42 C37 N34 122.10(14) . . ?
C38 C37 N34 119.47(15) . . ?
C39 C38 C37 119.69(16) . . ?
C39 C38 C43 119.95(15) . . ?
C37 C38 C43 120.36(15) . . ?
C40 C39 C38 122.30(16) . . ?
C39 C40 C41 117.57(16) . . ?
C39 C40 C44 121.08(18) . . ?
C41 C40 C44 121.30(19) . . ?
C40 C41 C42 121.95(18) . . ?
C41 C42 C37 120.04(16) . . ?
C41 C42 C45 118.63(17) . . ?
C37 C42 C45 121.27(16) . . ?
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 N3 1.9356(13) . ?
Al1 N1 1.9405(12) . ?
Al1 Al2 2.6203(6) . ?
Al2 N34 1.8550(13) . ?
Al2 N31 2.0656(13) . ?
N1 C1 1.328(2) . ?
N1 C6 1.4437(19) . ?
C1 C2 1.402(2) . ?
C1 C4 1.513(2) . ?
C2 C3 1.400(2) . ?
C3 N3 1.3319(19) . ?
C3 C5 1.509(2) . ?
N3 C18 1.4358(18) . ?
C6 C11 1.405(2) . ?
C6 C7 1.415(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.518(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.397(2) . ?
C11 C15 1.516(2) . ?
C12 C13 1.529(3) . ?
C12 C14 1.530(3) . ?
C15 C17 1.527(3) . ?
C15 C16 1.533(3) . ?
C18 C23 1.409(2) . ?
C18 C19 1.410(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.520(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.384(2) . ?
C22 C23 1.391(2) . ?
C23 C27 1.526(2) . ?
C23 C27' 1.535(18) . ?
C24 C25 1.529(2) . ?
C24 C26 1.530(3) . ?
C27 C29 1.525(3) . ?
C27 C28 1.528(3) . ?
C27' C29' 1.523(16) . ?
C27' C28' 1.527(16) . ?
N31 C35 1.473(2) . ?
N31 C36 1.482(2) . ?
N31 C32 1.4869(19) . ?
C32 C33 1.514(3) . ?
C33 N34 1.459(2) . ?
N34 C37 1.421(2) . ?
C37 C42 1.402(2) . ?
C37 C38 1.410(2) . ?
C38 C39 1.394(2) . ?
C38 C43 1.507(2) . ?
C39 C40 1.386(3) . ?
C40 C41 1.388(3) . ?
C40 C44 1.512(3) . ?
C41 C42 1.396(3) . ?
C42 C45 1.509(2) . ?
