#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:55:27 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716777.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_7716777
loop_
_publ_author_name
'Wang, Xiaobai'
'Ligorio, Raphael F.'
'Rüttger, Franziska'
'Krengel, David M. J.'
'Graw, Nico'
'Herbst-Irmer, Regine'
'Krawczuk, Anna'
'Stalke, Dietmar'
_publ_section_title
;
 Reducing hybrid ligand-based alane and chasing aluminium(I): dialane and
 unusual transient dialumene.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15441
_journal_page_last               15450
_journal_paper_doi               10.1039/d4dt01798f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H72 Al2 N4 O0.055'
_chemical_formula_sum            'C54 H72 Al2 N4 O0.06'
_chemical_formula_weight         831.99
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.397(2)
_cell_length_b                   19.267(3)
_cell_length_c                   23.219(2)
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3665
_cell_measurement_theta_min      2.298
_cell_volume                     4971.9(13)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            211152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         1.388
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       block
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10165
_refine_ls_number_restraints     581
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+2.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8898
_reflns_number_total             10165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01798f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7716775--7716778.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716777
_shelx_shelxl_version_number     2019/1
_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_min   0.959
_shelx_estimated_absorpt_t_max   0.971
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
Al1 Al 0.34390(3) 0.33678(2) 0.67472(2) 0.01564(9) Uani 1 1 d . U . . .
H2 H 0.4526(13) 0.3848(8) 0.6771(6) 0.027(4) Uiso 1 1 d . . . . .
Al2 Al 0.40712(3) 0.21050(2) 0.70779(2) 0.01483(9) Uani 1 1 d . U . . .
O1 O 0.3562(14) 0.2634(9) 0.6554(7) 0.026(3) Uani 0.055(3) 1 d D U . A 2
N2 N 0.21096(9) 0.39351(5) 0.63322(4) 0.0172(2) Uani 1 1 d D U . . .
C2 C 0.38881(10) 0.23538(6) 0.78973(5) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.32756(10) 0.29712(6) 0.79420(5) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.28924(9) 0.34381(5) 0.74629(4) 0.0163(2) Uani 1 1 d D U . . .
N3 N 0.57555(9) 0.18853(5) 0.71724(4) 0.0165(2) Uani 1 1 d D U . . .
N4 N 0.35101(9) 0.11730(5) 0.69176(4) 0.0166(2) Uani 1 1 d D U . . .
C3 C 0.41106(11) 0.19635(7) 0.84242(5) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.452930 0.153573 0.843444 0.025 Uiso 1 1 calc R U . . .
C4 C 0.37443(12) 0.21767(7) 0.89306(5) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.392858 0.189660 0.927562 0.028 Uiso 1 1 calc R U . . .
C5 C 0.31094(12) 0.27970(7) 0.89387(5) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.285333 0.293823 0.928319 0.027 Uiso 1 1 calc R U . . .
C6 C 0.28639(11) 0.31994(6) 0.84330(5) 0.0182(2) Uani 1 1 d . . . . .
C7 C 0.21586(11) 0.38662(6) 0.82710(5) 0.0184(2) Uani 1 1 d . . . . .
C8 C 0.28509(13) 0.44988(7) 0.85821(6) 0.0255(3) Uani 1 1 d . . . . .
H8A H 0.363678 0.452979 0.847787 0.038 Uiso 1 1 calc R U . . .
H8B H 0.296593 0.444602 0.901081 0.038 Uiso 1 1 calc R U . . .
H8C H 0.239018 0.492252 0.845549 0.038 Uiso 1 1 calc R U . . .
C9 C 0.08953(12) 0.38360(7) 0.83946(6) 0.0253(3) Uani 1 1 d . . . . .
H9A H 0.046275 0.426573 0.825747 0.038 Uiso 1 1 calc R U . . .
H9B H 0.095636 0.378329 0.882003 0.038 Uiso 1 1 calc R U . . .
H9C H 0.045777 0.343959 0.818551 0.038 Uiso 1 1 calc R U . . .
C10 C 0.21527(10) 0.39087(6) 0.76081(5) 0.0168(2) Uani 1 1 d . . . . .
C11 C 0.14622(11) 0.43546(6) 0.71971(5) 0.0187(2) Uani 1 1 d . . . . .
H11 H 0.098673 0.469146 0.733888 0.022 Uiso 1 1 calc R U . . .
C12 C 0.14167(10) 0.43430(6) 0.65856(5) 0.0186(2) Uani 1 1 d . . . . .
C13 C 0.05152(12) 0.48301(7) 0.62136(6) 0.0244(3) Uani 1 1 d . . . . .
H13A H 0.086889 0.529438 0.621924 0.037 Uiso 0.734(17) 1 calc R U P . .
H13B H -0.020964 0.485271 0.637441 0.037 Uiso 0.734(17) 1 calc R U P . .
H13C H 0.030254 0.465880 0.580636 0.037 Uiso 0.734(17) 1 calc R U P . .
H13D H -0.022769 0.457621 0.604743 0.037 Uiso 0.266(17) 1 calc R U P . .
H13E H 0.085083 0.501788 0.589227 0.037 Uiso 0.266(17) 1 calc R U P . .
H13F H 0.033865 0.521180 0.646031 0.037 Uiso 0.266(17) 1 calc R U P . .
C14 C 0.20504(10) 0.40078(7) 0.57042(5) 0.0183(2) Uani 1 1 d . . . . .
C15 C 0.26601(11) 0.45566(7) 0.54987(5) 0.0215(3) Uani 1 1 d . . . . .
C16 C 0.26085(12) 0.45950(7) 0.48923(6) 0.0264(3) Uani 1 1 d . . . . .
H16 H 0.300590 0.496478 0.474295 0.032 Uiso 1 1 calc R U . . .
C17 C 0.19917(13) 0.41063(8) 0.45063(6) 0.0282(3) Uani 1 1 d . . . . .
H17 H 0.196338 0.414359 0.409551 0.034 Uiso 1 1 calc R U . . .
C18 C 0.14138(12) 0.35612(8) 0.47174(6) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.099572 0.322613 0.444830 0.032 Uiso 1 1 calc R U . . .
C19 C 0.14345(11) 0.34955(7) 0.53184(5) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.08042(12) 0.28950(7) 0.55482(6) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.129782 0.277288 0.594743 0.033 Uiso 1 1 calc R U . . .
C21 C -0.04334(15) 0.30957(9) 0.56300(9) 0.0499(5) Uani 1 1 d . . . . .
H21A H -0.093489 0.324070 0.524984 0.075 Uiso 1 1 calc R U . . .
H21B H -0.036042 0.347990 0.591234 0.075 Uiso 1 1 calc R U . . .
H21C H -0.080567 0.269638 0.578081 0.075 Uiso 1 1 calc R U . . .
C22 C 0.07141(15) 0.22424(8) 0.51700(7) 0.0368(3) Uani 1 1 d . . . . .
H22A H 0.014136 0.232083 0.479351 0.055 Uiso 1 1 calc R U . . .
H22B H 0.043643 0.185433 0.537809 0.055 Uiso 1 1 calc R U . . .
H22C H 0.150672 0.213243 0.509530 0.055 Uiso 1 1 calc R U . . .
C23 C 0.33892(12) 0.50972(7) 0.59032(6) 0.0248(3) Uani 1 1 d . . . . .
H23 H 0.329854 0.500439 0.631488 0.030 Uiso 1 1 calc R U . . .
C24 C 0.47298(12) 0.50430(8) 0.58977(6) 0.0307(3) Uani 1 1 d . . . . .
H24A H 0.484868 0.517077 0.550602 0.046 Uiso 1 1 calc R U . . .
H24B H 0.500479 0.456542 0.598899 0.046 Uiso 1 1 calc R U . . .
H24C H 0.519226 0.535820 0.619439 0.046 Uiso 1 1 calc R U . . .
C25 C 0.29384(15) 0.58380(8) 0.57345(7) 0.0361(3) Uani 1 1 d . . . . .
H25A H 0.308857 0.595629 0.534669 0.054 Uiso 1 1 calc R U . . .
H25B H 0.336631 0.616585 0.603045 0.054 Uiso 1 1 calc R U . . .
H25C H 0.207321 0.586395 0.571895 0.054 Uiso 1 1 calc R U . . .
C26 C 0.75131(11) 0.11334(7) 0.75448(6) 0.0259(3) Uani 1 1 d . . . . .
H26A H 0.768611 0.068570 0.738130 0.039 Uiso 1 1 calc R U . . .
H26B H 0.777707 0.112188 0.797613 0.039 Uiso 1 1 calc R U . . .
H26C H 0.794338 0.150249 0.738679 0.039 Uiso 1 1 calc R U . . .
C27 C 0.61786(11) 0.12724(6) 0.73759(5) 0.0183(2) Uani 1 1 d . . . . .
C28 C 0.54234(11) 0.07120(7) 0.74412(5) 0.0197(2) Uani 1 1 d . . . . .
H1 H 0.5825(14) 0.0304(8) 0.7629(7) 0.030 Uiso 1 1 d . U . . .
C29 C 0.41935(11) 0.06499(6) 0.71995(5) 0.0181(2) Uani 1 1 d . . . . .
C30 C 0.36363(12) -0.00519(7) 0.72494(6) 0.0257(3) Uani 1 1 d . . . . .
H30A H 0.286490 0.000797 0.736387 0.039 Uiso 1 1 calc R U . . .
H30B H 0.417790 -0.032917 0.754913 0.039 Uiso 1 1 calc R U . . .
H30C H 0.350419 -0.029030 0.686758 0.039 Uiso 1 1 calc R U . . .
C31 C 0.65536(10) 0.24552(6) 0.71188(5) 0.0180(2) Uani 1 1 d . . . . .
C32 C 0.71531(10) 0.28187(6) 0.76237(6) 0.0198(2) Uani 1 1 d . . . . .
C33 C 0.78380(11) 0.33961(7) 0.75416(6) 0.0240(3) Uani 1 1 d . . . . .
H33 H 0.825041 0.364942 0.787666 0.029 Uiso 1 1 calc R U . . .
C34 C 0.79307(12) 0.36082(7) 0.69848(6) 0.0275(3) Uani 1 1 d . . . . .
H34 H 0.840372 0.400201 0.693968 0.033 Uiso 1 1 calc R U . . .
C35 C 0.73319(12) 0.32445(7) 0.64937(6) 0.0259(3) Uani 1 1 d . . . . .
H35 H 0.739684 0.339355 0.611195 0.031 Uiso 1 1 calc R U . . .
C36 C 0.66355(11) 0.26642(7) 0.65475(6) 0.0212(3) Uani 1 1 d . . . . .
C37 C 0.60161(12) 0.22507(7) 0.60082(5) 0.0243(3) Uani 1 1 d . . . . .
H37 H 0.526542 0.205018 0.609592 0.029 Uiso 1 1 calc R U . . .
C38 C 0.68096(14) 0.16407(9) 0.59039(7) 0.0386(4) Uani 1 1 d . . . . .
H38A H 0.638906 0.137187 0.556173 0.058 Uiso 1 1 calc R U . . .
H38B H 0.697888 0.134202 0.625415 0.058 Uiso 1 1 calc R U . . .
H38C H 0.756751 0.181874 0.582910 0.058 Uiso 1 1 calc R U . . .
C39 C 0.56441(17) 0.26886(9) 0.54517(7) 0.0447(4) Uani 1 1 d . . . . .
H39A H 0.517214 0.240395 0.513328 0.067 Uiso 1 1 calc R U . . .
H39B H 0.636433 0.286193 0.533357 0.067 Uiso 1 1 calc R U . . .
H39C H 0.515633 0.308159 0.553006 0.067 Uiso 1 1 calc R U . . .
C40 C 0.70956(11) 0.26164(7) 0.82503(5) 0.0231(3) Uani 1 1 d . . . . .
H40 H 0.657756 0.219414 0.822937 0.028 Uiso 1 1 calc R U . . .
C41 C 0.83488(13) 0.24402(8) 0.86263(6) 0.0342(3) Uani 1 1 d . . . . .
H41A H 0.873029 0.208974 0.842235 0.051 Uiso 1 1 calc R U . . .
H41B H 0.826893 0.225824 0.900993 0.051 Uiso 1 1 calc R U . . .
H41C H 0.884590 0.286023 0.868635 0.051 Uiso 1 1 calc R U . . .
C42 C 0.65364(14) 0.31945(8) 0.85557(6) 0.0315(3) Uani 1 1 d . . . . .
H42A H 0.707231 0.359847 0.861605 0.047 Uiso 1 1 calc R U . . .
H42B H 0.642346 0.302802 0.893858 0.047 Uiso 1 1 calc R U . . .
H42C H 0.575602 0.332674 0.830784 0.047 Uiso 1 1 calc R U . . .
C43 C 0.23530(11) 0.09775(6) 0.65544(5) 0.0178(2) Uani 1 1 d . . . . .
C44 C 0.12860(11) 0.11132(7) 0.67427(5) 0.0207(3) Uani 1 1 d . . . . .
C45 C 0.01983(12) 0.08783(7) 0.63936(6) 0.0261(3) Uani 1 1 d . . . . .
H45 H -0.053036 0.096758 0.651507 0.031 Uiso 1 1 calc R U . . .
C46 C 0.01629(12) 0.05195(8) 0.58766(6) 0.0307(3) Uani 1 1 d . . . . .
H46 H -0.058218 0.035275 0.565044 0.037 Uiso 1 1 calc R U . . .
C47 C 0.12174(13) 0.04027(8) 0.56875(6) 0.0294(3) Uani 1 1 d . . . . .
H47 H 0.118479 0.016087 0.532767 0.035 Uiso 1 1 calc R U . . .
C48 C 0.23247(12) 0.06332(7) 0.60150(5) 0.0223(3) Uani 1 1 d . . . . .
C49 C 0.34533(12) 0.05427(7) 0.57707(6) 0.0257(3) Uani 1 1 d . . . . .
H49 H 0.416929 0.060556 0.610414 0.031 Uiso 1 1 calc R U . . .
C50 C 0.34856(13) 0.11103(8) 0.53155(6) 0.0302(3) Uani 1 1 d . . . . .
H50A H 0.421959 0.106261 0.516480 0.045 Uiso 1 1 calc R U . . .
H50B H 0.347758 0.156641 0.550141 0.045 Uiso 1 1 calc R U . . .
H50C H 0.278027 0.106618 0.498814 0.045 Uiso 1 1 calc R U . . .
C51 C 0.35522(17) -0.01711(8) 0.54960(7) 0.0412(4) Uani 1 1 d . . . . .
H51A H 0.290171 -0.022651 0.514404 0.062 Uiso 1 1 calc R U . . .
H51B H 0.348804 -0.053374 0.578337 0.062 Uiso 1 1 calc R U . . .
H51C H 0.433032 -0.021016 0.538465 0.062 Uiso 1 1 calc R U . . .
C52 C 0.12727(11) 0.14838(7) 0.73172(6) 0.0249(3) Uani 1 1 d . . . . .
H52 H 0.211978 0.162024 0.750042 0.030 Uiso 1 1 calc R U . . .
C53 C 0.08363(13) 0.10051(8) 0.77535(6) 0.0316(3) Uani 1 1 d . . . . .
H53A H 0.001671 0.084774 0.757963 0.047 Uiso 1 1 calc R U . . .
H53B H 0.084101 0.125890 0.811979 0.047 Uiso 1 1 calc R U . . .
H53C H 0.137207 0.060259 0.784014 0.047 Uiso 1 1 calc R U . . .
C54 C 0.05206(13) 0.21486(8) 0.72138(7) 0.0326(3) Uani 1 1 d . . . . .
H54A H 0.084213 0.245813 0.695131 0.049 Uiso 1 1 calc R U . . .
H54B H 0.055408 0.238148 0.759229 0.049 Uiso 1 1 calc R U . . .
H54C H -0.031619 0.203178 0.703148 0.049 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 Al1 H2 116.7(8) . . ?
O1 Al1 N1 113.5(6) . . ?
H2 Al1 N1 110.1(5) . . ?
O1 Al1 N2 119.8(6) . . ?
H2 Al1 N2 102.3(5) . . ?
N1 Al1 N2 91.31(5) . . ?
O1 Al1 Al2 33.8(6) . . ?
H2 Al1 Al2 112.6(6) . . ?
N1 Al1 Al2 86.09(3) . . ?
N2 Al1 Al2 143.75(4) . . ?
O1 Al2 N4 113.7(6) . . ?
O1 Al2 N3 114.3(6) . . ?
N4 Al2 N3 95.58(5) . . ?
O1 Al2 C2 118.1(6) . . ?
N4 Al2 C2 107.84(5) . . ?
N3 Al2 C2 104.66(5) . . ?
O1 Al2 Al1 31.6(6) . . ?
N4 Al2 Al1 139.47(4) . . ?
N3 Al2 Al1 116.20(4) . . ?
C2 Al2 Al1 88.65(4) . . ?
Al1 O1 Al2 114.6(10) . . ?
C12 N2 C14 118.95(10) . . ?
C12 N2 Al1 125.70(8) . . ?
C14 N2 Al1 114.22(7) . . ?
C1 C2 C3 112.77(11) . . ?
C1 C2 Al2 115.52(8) . . ?
C3 C2 Al2 130.93(9) . . ?
C2 C1 C6 126.40(11) . . ?
C2 C1 N1 123.60(10) . . ?
C6 C1 N1 109.81(10) . . ?
C10 N1 C1 109.56(10) . . ?
C10 N1 Al1 128.12(8) . . ?
C1 N1 Al1 122.31(8) . . ?
C27 N3 C31 121.42(10) . . ?
C27 N3 Al2 120.73(8) . . ?
C31 N3 Al2 116.84(8) . . ?
C29 N4 C43 116.15(10) . . ?
C29 N4 Al2 118.27(8) . . ?
C43 N4 Al2 125.35(8) . . ?
C4 C3 C2 123.00(12) . . ?
C3 C4 C5 121.02(11) . . ?
C6 C5 C4 118.39(11) . . ?
C5 C6 C1 118.38(11) . . ?
C5 C6 C7 132.95(11) . . ?
C1 C6 C7 108.62(10) . . ?
C6 C7 C9 112.94(10) . . ?
C6 C7 C10 100.22(9) . . ?
C9 C7 C10 113.18(10) . . ?
C6 C7 C8 111.41(10) . . ?
C9 C7 C8 110.32(10) . . ?
C10 C7 C8 108.35(10) . . ?
N1 C10 C11 122.72(11) . . ?
N1 C10 C7 110.74(10) . . ?
C11 C10 C7 126.52(11) . . ?
C10 C11 C12 124.77(11) . . ?
N2 C12 C11 123.93(11) . . ?
N2 C12 C13 120.35(11) . . ?
C11 C12 C13 115.72(11) . . ?
C15 C14 C19 121.63(11) . . ?
C15 C14 N2 119.82(11) . . ?
C19 C14 N2 118.44(11) . . ?
C16 C15 C14 117.91(12) . . ?
C16 C15 C23 118.76(12) . . ?
C14 C15 C23 123.31(11) . . ?
C17 C16 C15 121.30(13) . . ?
C16 C17 C18 120.07(12) . . ?
C17 C18 C19 121.21(12) . . ?
C18 C19 C14 117.85(12) . . ?
C18 C19 C20 121.03(12) . . ?
C14 C19 C20 121.12(11) . . ?
C21 C20 C19 112.06(13) . . ?
C21 C20 C22 109.70(12) . . ?
C19 C20 C22 113.73(12) . . ?
C15 C23 C24 110.93(11) . . ?
C15 C23 C25 111.87(11) . . ?
C24 C23 C25 109.76(12) . . ?
N3 C27 C28 122.64(11) . . ?
N3 C27 C26 121.21(11) . . ?
C28 C27 C26 116.15(11) . . ?
C29 C28 C27 127.27(11) . . ?
N4 C29 C28 123.44(11) . . ?
N4 C29 C30 119.90(11) . . ?
C28 C29 C30 116.64(11) . . ?
C32 C31 C36 121.41(11) . . ?
C32 C31 N3 120.30(11) . . ?
C36 C31 N3 118.11(11) . . ?
C33 C32 C31 117.79(12) . . ?
C33 C32 C40 118.59(11) . . ?
C31 C32 C40 123.61(11) . . ?
C34 C33 C32 121.62(12) . . ?
C33 C34 C35 119.71(12) . . ?
C34 C35 C36 121.31(12) . . ?
C35 C36 C31 118.15(12) . . ?
C35 C36 C37 121.12(12) . . ?
C31 C36 C37 120.69(11) . . ?
C36 C37 C39 113.58(12) . . ?
C36 C37 C38 110.44(11) . . ?
C39 C37 C38 110.70(13) . . ?
C32 C40 C42 111.50(11) . . ?
C32 C40 C41 111.60(11) . . ?
C42 C40 C41 109.07(11) . . ?
C44 C43 C48 120.83(11) . . ?
C44 C43 N4 120.63(10) . . ?
C48 C43 N4 118.52(11) . . ?
C45 C44 C43 118.48(11) . . ?
C45 C44 C52 118.84(11) . . ?
C43 C44 C52 122.65(11) . . ?
C46 C45 C44 121.24(13) . . ?
C45 C46 C47 119.82(12) . . ?
C46 C47 C48 121.26(12) . . ?
C47 C48 C43 118.29(12) . . ?
C47 C48 C49 119.76(12) . . ?
C43 C48 C49 121.87(11) . . ?
C48 C49 C50 109.09(11) . . ?
C48 C49 C51 113.79(12) . . ?
C50 C49 C51 109.87(11) . . ?
C44 C52 C54 111.75(11) . . ?
C44 C52 C53 111.48(11) . . ?
C54 C52 C53 110.79(11) . . ?
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 O1 1.500(17) . ?
Al1 H2 1.538(15) . ?
Al1 N1 1.9046(10) . ?
Al1 N2 1.9422(11) . ?
Al1 Al2 2.6044(6) . ?
Al2 O1 1.594(15) . ?
Al2 N4 1.9149(11) . ?
Al2 N3 1.9303(11) . ?
Al2 C2 2.0172(12) . ?
N2 C12 1.3390(16) . ?
N2 C14 1.4514(14) . ?
C2 C1 1.3947(17) . ?
C2 C3 1.4103(17) . ?
C1 C6 1.3965(16) . ?
C1 N1 1.4220(15) . ?
N1 C10 1.3312(15) . ?
N3 C27 1.3227(16) . ?
N3 C31 1.4486(15) . ?
N4 C29 1.3509(16) . ?
N4 C43 1.4489(15) . ?
C3 C4 1.3940(18) . ?
C4 C5 1.3993(19) . ?
C5 C6 1.3829(17) . ?
C6 C7 1.5180(17) . ?
C7 C9 1.5303(17) . ?
C7 C10 1.5399(15) . ?
C7 C8 1.5418(17) . ?
C10 C11 1.3912(17) . ?
C11 C12 1.4094(17) . ?
C12 C13 1.5130(17) . ?
C14 C15 1.4054(18) . ?
C14 C19 1.4111(18) . ?
C15 C16 1.3982(17) . ?
C15 C23 1.5205(18) . ?
C16 C17 1.380(2) . ?
C17 C18 1.386(2) . ?
C18 C19 1.3959(17) . ?
C19 C20 1.5196(19) . ?
C20 C21 1.515(2) . ?
C20 C22 1.524(2) . ?
C23 C24 1.5343(19) . ?
C23 C25 1.538(2) . ?
C26 C27 1.5081(17) . ?
C27 C28 1.4097(18) . ?
C28 C29 1.3949(17) . ?
C29 C30 1.5092(17) . ?
C31 C32 1.4059(17) . ?
C31 C36 1.4092(17) . ?
C32 C33 1.3960(18) . ?
C32 C40 1.5216(17) . ?
C33 C34 1.3820(19) . ?
C34 C35 1.383(2) . ?
C35 C36 1.3927(18) . ?
C36 C37 1.5197(18) . ?
C37 C39 1.5226(19) . ?
C37 C38 1.535(2) . ?
C40 C42 1.5331(19) . ?
C40 C41 1.5379(19) . ?
C43 C44 1.4049(17) . ?
C43 C48 1.4112(17) . ?
C44 C45 1.3976(17) . ?
C44 C52 1.5161(17) . ?
C45 C46 1.3780(19) . ?
C46 C47 1.386(2) . ?
C47 C48 1.3940(18) . ?
C48 C49 1.5265(18) . ?
C49 C50 1.5269(19) . ?
C49 C51 1.531(2) . ?
C52 C54 1.530(2) . ?
C52 C53 1.5321(19) . ?
