#------------------------------------------------------------------------------
#$Date: 2022-04-08 01:54:47 +0300 (Fri, 08 Apr 2022) $
#$Revision: 274419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709940.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_7709940
loop_
_publ_author_name
'Schumann, Erik'
'Böhme, Uwe'
'Brendler, Erica'
'Mertens, Florian'
_publ_section_title
;
 Synthesis and temperature-dependent NMR studies of monomeric and dimeric
 tris(dialkylamido)alanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00508E
_journal_year                    2022
_chemical_formula_moiety         'C24 H60 Al2 N6'
_chemical_formula_sum            'C24 H60 Al2 N6'
_chemical_formula_weight         486.74
_chemical_melting_point          443
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                99.136(3)
_cell_angle_beta                 91.058(3)
_cell_angle_gamma                96.911(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4271(4)
_cell_length_b                   15.5764(6)
_cell_length_c                   19.2818(7)
_cell_measurement_reflns_used    53724
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.70
_cell_volume                     3067.2(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ' 395 frames, detector distance = 114 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.844
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED; Stoe, 2009'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         14073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0374
_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)+(0.0423P)²+0.9636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11588
_reflns_number_total             14073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00508e2.cif
_cod_data_source_block           ES101_4
_cod_database_code               7709940
_shelx_shelxl_version_number     2017/1
_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   0.955
_shelx_estimated_absorpt_t_max   0.972
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
Al1A Al 0.34978(3) 0.71467(2) 0.89946(2) 0.01914(8) Uani 1 1 d . . . . .
Al2A Al 0.13950(3) 0.78300(2) 0.84199(2) 0.02133(8) Uani 1 1 d . . . . .
N1A N 0.18769(10) 0.75566(6) 0.93534(5) 0.02060(19) Uani 1 1 d . . . . .
C1A C 0.20838(13) 0.83031(8) 0.99538(7) 0.0270(3) Uani 1 1 d . . . . .
H1A H 0.124916 0.853458 1.004631 0.032 Uiso 1 1 calc R U . . .
H1B H 0.268932 0.877713 0.980984 0.032 Uiso 1 1 calc R U . . .
C2A C 0.26111(15) 0.80815(10) 1.06331(7) 0.0349(3) Uani 1 1 d . . . . .
H2A H 0.201717 0.761674 1.078558 0.052 Uiso 1 1 calc R U . . .
H2B H 0.269675 0.860406 1.099642 0.052 Uiso 1 1 calc R U . . .
H2C H 0.346002 0.788043 1.055632 0.052 Uiso 1 1 calc R U . . .
C3A C 0.09173(12) 0.68392(8) 0.95451(7) 0.0243(2) Uani 1 1 d . . . . .
H3A H 0.131034 0.658424 0.992414 0.029 Uiso 1 1 calc R U . . .
H3B H 0.074655 0.637044 0.913126 0.029 Uiso 1 1 calc R U . . .
C4A C -0.03679(13) 0.71304(10) 0.97884(7) 0.0323(3) Uani 1 1 d . . . . .
H4A H -0.023394 0.751293 1.024568 0.049 Uiso 1 1 calc R U . . .
H4B H -0.098071 0.661469 0.983178 0.049 Uiso 1 1 calc R U . . .
H4C H -0.071519 0.745085 0.944430 0.049 Uiso 1 1 calc R U . . .
N2A N 0.29072(9) 0.72671(6) 0.80371(5) 0.02056(19) Uani 1 1 d . . . . .
C5A C 0.38696(12) 0.78454(8) 0.76961(7) 0.0263(3) Uani 1 1 d . . . . .
H5A H 0.409978 0.840397 0.802195 0.032 Uiso 1 1 calc R U . . .
H5B H 0.345408 0.798302 0.726804 0.032 Uiso 1 1 calc R U . . .
C6A C 0.51079(13) 0.74560(9) 0.74927(8) 0.0321(3) Uani 1 1 d . . . . .
H6A H 0.551037 0.729262 0.790812 0.048 Uiso 1 1 calc R U . . .
H6B H 0.570650 0.789026 0.730628 0.048 Uiso 1 1 calc R U . . .
H6C H 0.490337 0.693447 0.713297 0.048 Uiso 1 1 calc R U . . .
C7A C 0.25422(12) 0.64115(8) 0.75584(6) 0.0256(2) Uani 1 1 d . . . . .
H7A H 0.189609 0.604526 0.779081 0.031 Uiso 1 1 calc R U . . .
H7B H 0.331828 0.610266 0.749390 0.031 Uiso 1 1 calc R U . . .
C8A C 0.19887(14) 0.64871(10) 0.68357(7) 0.0351(3) Uani 1 1 d . . . . .
H8A H 0.128953 0.685754 0.689113 0.053 Uiso 1 1 calc R U . . .
H8B H 0.164925 0.590266 0.658782 0.053 Uiso 1 1 calc R U . . .
H8C H 0.267159 0.674950 0.656403 0.053 Uiso 1 1 calc R U . . .
N3A N 0.49325(10) 0.78920(7) 0.93155(6) 0.0261(2) Uani 1 1 d . . . . .
C9A C 0.51018(14) 0.88457(9) 0.93911(8) 0.0345(3) Uani 1 1 d . . . . .
H9A H 0.515656 0.908965 0.989870 0.041 Uiso 1 1 calc R U . . .
H9B H 0.432225 0.903059 0.918635 0.041 Uiso 1 1 calc R U . . .
C10A C 0.62919(18) 0.92490(11) 0.90476(11) 0.0518(4) Uani 1 1 d . . . . .
H10A H 0.707635 0.916946 0.930545 0.078 Uiso 1 1 calc R U . . .
H10B H 0.624905 0.987617 0.905906 0.078 Uiso 1 1 calc R U . . .
H10C H 0.631156 0.895945 0.855876 0.078 Uiso 1 1 calc R U . . .
C11A C 0.60592(13) 0.75359(10) 0.95728(8) 0.0327(3) Uani 1 1 d . . . . .
H11A H 0.683323 0.776873 0.933946 0.039 Uiso 1 1 calc R U . . .
H11B H 0.593364 0.689151 0.942920 0.039 Uiso 1 1 calc R U . . .
C12A C 0.63242(17) 0.77403(13) 1.03654(9) 0.0493(4) Uani 1 1 d . . . . .
H12A H 0.643985 0.837669 1.051701 0.074 Uiso 1 1 calc R U . . .
H12B H 0.711085 0.750049 1.048575 0.074 Uiso 1 1 calc R U . . .
H12C H 0.559234 0.747528 1.060330 0.074 Uiso 1 1 calc R U . . .
N4A N 0.36038(10) 0.60149(7) 0.90980(6) 0.0240(2) Uani 1 1 d . . . . .
C13A C 0.43478(13) 0.54589(9) 0.86179(8) 0.0299(3) Uani 1 1 d . . . . .
H13A H 0.508240 0.530926 0.888852 0.036 Uiso 1 1 calc R U . . .
H13B H 0.471252 0.580235 0.826165 0.036 Uiso 1 1 calc R U . . .
C14A C 0.35897(16) 0.46052(9) 0.82347(9) 0.0415(3) Uani 1 1 d . . . . .
H14A H 0.340563 0.419601 0.856769 0.062 Uiso 1 1 calc R U . . .
H14B H 0.410417 0.434241 0.785617 0.062 Uiso 1 1 calc R U . . .
H14C H 0.277506 0.473167 0.803537 0.062 Uiso 1 1 calc R U . . .
C15A C 0.36022(13) 0.58055(9) 0.98107(7) 0.0291(3) Uani 1 1 d . . . . .
H15A H 0.334830 0.631259 1.013273 0.035 Uiso 1 1 calc R U . . .
H15B H 0.449763 0.573493 0.994934 0.035 Uiso 1 1 calc R U . . .
C16A C 0.27173(15) 0.49854(10) 0.99225(8) 0.0383(3) Uani 1 1 d . . . . .
H16A H 0.183796 0.501962 0.974984 0.057 Uiso 1 1 calc R U . . .
H16B H 0.270984 0.494680 1.042479 0.057 Uiso 1 1 calc R U . . .
H16C H 0.303714 0.446444 0.966439 0.057 Uiso 1 1 calc R U . . .
N5A N 0.16376(12) 0.90038(7) 0.83966(6) 0.0315(2) Uani 1 1 d . . . . .
C17A C 0.17230(16) 0.92877(10) 0.77139(8) 0.0401(4) Uani 1 1 d . . . . .
H17A H 0.091690 0.953196 0.761683 0.048 Uiso 1 1 calc R U . . .
H17B H 0.176687 0.876629 0.735138 0.048 Uiso 1 1 calc R U . . .
C18A C 0.2863(2) 0.99662(13) 0.76343(15) 0.0787(8) Uani 1 1 d . . . . .
H18A H 0.279556 1.050601 0.796305 0.118 Uiso 1 1 calc R U . . .
H18B H 0.285821 1.009106 0.715192 0.118 Uiso 1 1 calc R U . . .
H18C H 0.367037 0.973911 0.773654 0.118 Uiso 1 1 calc R U . . .
C19A C 0.1547(3) 0.97620(14) 0.89532(11) 0.0381(7) Uani 0.702(5) 1 d . . P A 1
H19A H 0.227284 1.022142 0.891282 0.046 Uiso 0.702(5) 1 calc R U P A 1
H19B H 0.165020 0.957553 0.941644 0.046 Uiso 0.702(5) 1 calc R U P A 1
C20A C 0.0313(4) 1.0149(3) 0.8930(2) 0.0901(14) Uani 0.702(5) 1 d . . P A 1
H20A H 0.036903 1.068834 0.927530 0.135 Uiso 0.702(5) 1 calc R U P A 1
H20B H -0.040040 0.972964 0.904197 0.135 Uiso 0.702(5) 1 calc R U P A 1
H20C H 0.015815 1.028443 0.845900 0.135 Uiso 0.702(5) 1 calc R U P A 1
C19C C 0.0634(6) 0.9475(3) 0.8856(3) 0.0370(15) Uani 0.298(5) 1 d . . P A 2
H19C H -0.006297 0.961080 0.855114 0.044 Uiso 0.298(5) 1 calc R U P A 2
H19D H 0.024066 0.908760 0.917578 0.044 Uiso 0.298(5) 1 calc R U P A 2
C20C C 0.1299(8) 1.0301(4) 0.9275(4) 0.056(2) Uani 0.298(5) 1 d . . P A 2
H20D H 0.070727 1.055258 0.961699 0.084 Uiso 0.298(5) 1 calc R U P A 2
H20E H 0.156221 1.072040 0.895952 0.084 Uiso 0.298(5) 1 calc R U P A 2
H20F H 0.206478 1.017377 0.952318 0.084 Uiso 0.298(5) 1 calc R U P A 2
N6A N -0.01686(10) 0.72850(8) 0.80467(6) 0.0276(2) Uani 1 1 d . . . . .
C21A C -0.10940(14) 0.78421(11) 0.78286(8) 0.0367(3) Uani 1 1 d . . . . .
H21A H -0.075171 0.846354 0.799314 0.044 Uiso 1 1 calc R U . . .
H21B H -0.191706 0.772004 0.806339 0.044 Uiso 1 1 calc R U . . .
C22A C -0.13725(18) 0.77133(16) 0.70387(10) 0.0602(5) Uani 1 1 d . . . . .
H22A H -0.056020 0.781124 0.679877 0.090 Uiso 1 1 calc R U . . .
H22B H -0.194975 0.813129 0.693241 0.090 Uiso 1 1 calc R U . . .
H22C H -0.178679 0.711428 0.687624 0.090 Uiso 1 1 calc R U . . .
C23A C -0.06403(13) 0.63498(10) 0.78601(8) 0.0333(3) Uani 1 1 d . . . . .
H23A H -0.001254 0.601334 0.805476 0.040 Uiso 1 1 calc R U . . .
H23B H -0.065405 0.619130 0.734178 0.040 Uiso 1 1 calc R U . . .
C24A C -0.19791(15) 0.60580(11) 0.81119(9) 0.0415(3) Uani 1 1 d . . . . .
H24A H -0.200393 0.624893 0.862037 0.062 Uiso 1 1 calc R U . . .
H24B H -0.216062 0.541782 0.800595 0.062 Uiso 1 1 calc R U . . .
H24C H -0.263146 0.632006 0.787109 0.062 Uiso 1 1 calc R U . . .
Al1B Al 0.83723(4) 0.22629(2) 0.68270(2) 0.02329(8) Uani 1 1 d . . . . .
Al2B Al 0.69549(4) 0.28995(2) 0.57936(2) 0.02123(8) Uani 1 1 d . . . . .
N1B N 0.66139(10) 0.26122(7) 0.67415(5) 0.0238(2) Uani 1 1 d . . . . .
C1B C 0.64288(13) 0.33989(9) 0.72721(7) 0.0289(3) Uani 1 1 d . . . . .
H1C H 0.566699 0.365431 0.711977 0.035 Uiso 1 1 calc R U . . .
H1D H 0.719305 0.384371 0.727642 0.035 Uiso 1 1 calc R U . . .
C2B C 0.62376(16) 0.32149(12) 0.80186(8) 0.0433(4) Uani 1 1 d . . . . .
H2D H 0.539382 0.286950 0.804121 0.065 Uiso 1 1 calc R U . . .
H2E H 0.627401 0.377051 0.834263 0.065 Uiso 1 1 calc R U . . .
H2F H 0.692201 0.288626 0.815199 0.065 Uiso 1 1 calc R U . . .
C3B C 0.55123(13) 0.19011(9) 0.67532(8) 0.0322(3) Uani 1 1 d . . . . .
H3C H 0.550916 0.172463 0.722432 0.039 Uiso 1 1 calc R U . . .
H3D H 0.566855 0.138528 0.640831 0.039 Uiso 1 1 calc R U . . .
C4B C 0.41800(14) 0.21436(11) 0.65890(9) 0.0408(3) Uani 1 1 d . . . . .
H4D H 0.398258 0.262488 0.694764 0.061 Uiso 1 1 calc R U . . .
H4E H 0.352945 0.163370 0.658745 0.061 Uiso 1 1 calc R U . . .
H4F H 0.417086 0.232809 0.612632 0.061 Uiso 1 1 calc R U . . .
N2B N 0.87837(10) 0.27251(7) 0.59419(5) 0.0236(2) Uani 1 1 d . . . . .
C5B C 0.96959(13) 0.35625(9) 0.60633(7) 0.0294(3) Uani 1 1 d . . . . .
H5C H 0.939408 0.395902 0.646337 0.035 Uiso 1 1 calc R U . . .
H5D H 0.965130 0.384937 0.564218 0.035 Uiso 1 1 calc R U . . .
C6B C 1.11058(14) 0.34598(12) 0.62160(9) 0.0420(4) Uani 1 1 d . . . . .
H6D H 1.115603 0.311517 0.659680 0.063 Uiso 1 1 calc R U . . .
H6E H 1.160053 0.403961 0.635689 0.063 Uiso 1 1 calc R U . . .
H6F H 1.146621 0.315860 0.579247 0.063 Uiso 1 1 calc R U . . .
C7B C 0.92454(14) 0.20923(9) 0.53608(7) 0.0302(3) Uani 1 1 d . . . . .
H7C H 0.864001 0.154261 0.529570 0.036 Uiso 1 1 calc R U . . .
H7D H 1.010070 0.195086 0.550612 0.036 Uiso 1 1 calc R U . . .
C8B C 0.93645(17) 0.24167(10) 0.46578(8) 0.0388(3) Uani 1 1 d . . . . .
H8D H 0.853633 0.259037 0.451978 0.058 Uiso 1 1 calc R U . . .
H8E H 0.959834 0.194660 0.429995 0.058 Uiso 1 1 calc R U . . .
H8F H 1.003563 0.292189 0.470106 0.058 Uiso 1 1 calc R U . . .
N3B N 0.93468(11) 0.28134(8) 0.76008(6) 0.0293(2) Uani 1 1 d . . . . .
C9B C 0.97328(14) 0.37506(10) 0.78375(7) 0.0343(3) Uani 1 1 d . . . . .
H9C H 0.920083 0.408091 0.757025 0.041 Uiso 1 1 calc R U . . .
H9D H 1.064433 0.389377 0.771757 0.041 Uiso 1 1 calc R U . . .
C10B C 0.9609(2) 0.40722(12) 0.86204(9) 0.0499(4) Uani 1 1 d . . . . .
H10D H 0.873547 0.388022 0.875931 0.075 Uiso 1 1 calc R U . . .
H10E H 0.977111 0.471363 0.871403 0.075 Uiso 1 1 calc R U . . .
H10F H 1.024238 0.382917 0.889059 0.075 Uiso 1 1 calc R U . . .
C11B C 1.00268(15) 0.22676(10) 0.80019(8) 0.0363(3) Uani 1 1 d . . . . .
H11C H 0.963537 0.165038 0.786839 0.044 Uiso 1 1 calc R U . . .
H11D H 0.988584 0.244625 0.850792 0.044 Uiso 1 1 calc R U . . .
C12B C 1.14751(16) 0.23146(13) 0.78968(11) 0.0520(4) Uani 1 1 d . . . . .
H12D H 1.162914 0.210875 0.740181 0.078 Uiso 1 1 calc R U . . .
H12E H 1.185129 0.194332 0.819093 0.078 Uiso 1 1 calc R U . . .
H12F H 1.187756 0.292195 0.803004 0.078 Uiso 1 1 calc R U . . .
N4B N 0.83045(11) 0.10738(7) 0.67089(6) 0.0317(2) Uani 1 1 d . . . . .
C13B C 0.94613(17) 0.06715(11) 0.64870(9) 0.0435(4) Uani 1 1 d . . . . .
H13C H 0.984887 0.047665 0.689881 0.052 Uiso 1 1 calc R U . . .
H13D H 1.009730 0.112613 0.633950 0.052 Uiso 1 1 calc R U . . .
C14B C 0.9250(3) -0.01012(14) 0.58946(13) 0.0789(8) Uani 1 1 d . . . . .
H14D H 0.878297 -0.060540 0.606657 0.118 Uiso 1 1 calc R U . . .
H14E H 1.008771 -0.025009 0.572416 0.118 Uiso 1 1 calc R U . . .
H14F H 0.874178 0.005188 0.550967 0.118 Uiso 1 1 calc R U . . .
C15B C 0.76034(17) 0.06258(12) 0.72398(9) 0.0320(5) Uani 0.830(4) 1 d . . P B 3
H15C H 0.717497 0.106221 0.755352 0.038 Uiso 0.830(4) 1 calc R U P B 3
H15D H 0.824222 0.040486 0.753101 0.038 Uiso 0.830(4) 1 calc R U P B 3
C16B C 0.6589(2) -0.01361(13) 0.69381(13) 0.0492(6) Uani 0.830(4) 1 d . . P B 3
H16D H 0.599469 0.006042 0.661389 0.074 Uiso 0.830(4) 1 calc R U P B 3
H16E H 0.610326 -0.034605 0.732150 0.074 Uiso 0.830(4) 1 calc R U P B 3
H16F H 0.701584 -0.061281 0.668491 0.074 Uiso 0.830(4) 1 calc R U P B 3
C15C C 0.7260(9) 0.0298(5) 0.6730(5) 0.035(3) Uani 0.170(4) 1 d . . P B 4
H15E H 0.641789 0.042361 0.655079 0.042 Uiso 0.170(4) 1 calc R U P B 4
H15F H 0.749514 -0.023777 0.643786 0.042 Uiso 0.170(4) 1 calc R U P B 4
C16C C 0.7183(15) 0.0182(9) 0.7461(8) 0.075(5) Uani 0.170(4) 1 d . . P B 4
H16G H 0.647302 -0.027606 0.750758 0.113 Uiso 0.170(4) 1 calc R U P B 4
H16H H 0.702606 0.073336 0.774929 0.113 Uiso 0.170(4) 1 calc R U P B 4
H16I H 0.799874 0.000861 0.761899 0.113 Uiso 0.170(4) 1 calc R U P B 4
N5B N 0.67361(11) 0.40287(7) 0.57329(6) 0.0265(2) Uani 1 1 d . . . . .
C17B C 0.74456(16) 0.44938(10) 0.52283(8) 0.0365(3) Uani 1 1 d . . . . .
H17C H 0.681719 0.460262 0.487089 0.044 Uiso 1 1 calc R U . . .
H17D H 0.803589 0.410403 0.498327 0.044 Uiso 1 1 calc R U . . .
C18B C 0.8240(2) 0.53670(11) 0.55316(12) 0.0577(5) Uani 1 1 d . . . . .
H18D H 0.765665 0.579237 0.571145 0.087 Uiso 1 1 calc R U . . .
H18E H 0.875521 0.558675 0.516235 0.087 Uiso 1 1 calc R U . . .
H18F H 0.881574 0.528176 0.591543 0.087 Uiso 1 1 calc R U . . .
C19B C 0.54489(14) 0.42956(9) 0.58567(7) 0.0328(3) Uani 1 1 d . . . . .
H19E H 0.492472 0.383271 0.606242 0.039 Uiso 1 1 calc R U . . .
H19F H 0.503391 0.432385 0.539625 0.039 Uiso 1 1 calc R U . . .
C20B C 0.53960(19) 0.51706(11) 0.63353(9) 0.0476(4) Uani 1 1 d . . . . .
H20G H 0.589731 0.518413 0.677265 0.071 Uiso 1 1 calc R U . . .
H20H H 0.449544 0.523894 0.644295 0.071 Uiso 1 1 calc R U . . .
H20I H 0.576119 0.565014 0.609727 0.071 Uiso 1 1 calc R U . . .
N6B N 0.61296(11) 0.21078(7) 0.50874(6) 0.0302(2) Uani 1 1 d . . . . .
C21B C 0.54136(16) 0.24116(11) 0.45330(8) 0.0393(3) Uani 1 1 d . . . . .
H21C H 0.567475 0.212019 0.407227 0.047 Uiso 1 1 calc R U . . .
H21D H 0.567074 0.304927 0.456031 0.047 Uiso 1 1 calc R U . . .
C22B C 0.39455(18) 0.22458(15) 0.45591(10) 0.0576(5) Uani 1 1 d . . . . .
H22D H 0.367718 0.161912 0.455059 0.086 Uiso 1 1 calc R U . . .
H22E H 0.355201 0.243267 0.415142 0.086 Uiso 1 1 calc R U . . .
H22F H 0.366377 0.257898 0.499188 0.086 Uiso 1 1 calc R U . . .
C23B C 0.60324(16) 0.11534(10) 0.50141(9) 0.0415(4) Uani 1 1 d . . . . .
H23C H 0.511444 0.092043 0.505103 0.050 Uiso 1 1 calc R U . . .
H23D H 0.652283 0.100227 0.541288 0.050 Uiso 1 1 calc R U . . .
C24B C 0.6528(2) 0.06892(11) 0.43277(10) 0.0549(5) Uani 1 1 d . . . . .
H24D H 0.596462 0.075457 0.393212 0.082 Uiso 1 1 calc R U . . .
H24E H 0.652687 0.006540 0.435190 0.082 Uiso 1 1 calc R U . . .
H24F H 0.741079 0.095119 0.426072 0.082 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 7 -30 0.0888
5 -9 30 0.0237
-17 11 -30 0.0359
-1 4 -30 0.4553
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
N3A Al1A N4A 113.68(5) . . ?
N3A Al1A N1A 113.48(5) . . ?
N4A Al1A N1A 112.26(5) . . ?
N3A Al1A N2A 113.19(5) . . ?
N4A Al1A N2A 113.13(5) . . ?
N1A Al1A N2A 88.74(4) . . ?
N3A Al1A Al2A 118.63(4) . . ?
N4A Al1A Al2A 127.68(4) . . ?
N1A Al1A Al2A 44.47(3) . . ?
N2A Al1A Al2A 44.73(3) . . ?
N5A Al2A N6A 113.82(5) . . ?
N5A Al2A N1A 112.15(5) . . ?
N6A Al2A N1A 115.03(5) . . ?
N5A Al2A N2A 110.60(5) . . ?
N6A Al2A N2A 114.50(5) . . ?
N1A Al2A N2A 88.17(4) . . ?
N5A Al2A Al1A 115.52(4) . . ?
N6A Al2A Al1A 130.65(4) . . ?
N1A Al2A Al1A 44.26(3) . . ?
N2A Al2A Al1A 44.36(3) . . ?
C1A N1A C3A 109.75(9) . . ?
C1A N1A Al1A 113.64(8) . . ?
C3A N1A Al1A 113.65(7) . . ?
C1A N1A Al2A 117.38(8) . . ?
C3A N1A Al2A 110.17(7) . . ?
Al1A N1A Al2A 91.28(4) . . ?
N1A C1A C2A 115.30(11) . . ?
N1A C1A H1A 108.4 . . ?
C2A C1A H1A 108.4 . . ?
N1A C1A H1B 108.4 . . ?
C2A C1A H1B 108.4 . . ?
H1A C1A H1B 107.5 . . ?
C1A C2A H2A 109.5 . . ?
C1A C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
C1A C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
N1A C3A C4A 114.65(10) . . ?
N1A C3A H3A 108.6 . . ?
C4A C3A H3A 108.6 . . ?
N1A C3A H3B 108.6 . . ?
C4A C3A H3B 108.6 . . ?
H3A C3A H3B 107.6 . . ?
C3A C4A H4A 109.5 . . ?
C3A C4A H4B 109.5 . . ?
H4A C4A H4B 109.5 . . ?
C3A C4A H4C 109.5 . . ?
H4A C4A H4C 109.5 . . ?
H4B C4A H4C 109.5 . . ?
C5A N2A C7A 109.99(9) . . ?
C5A N2A Al1A 112.17(8) . . ?
C7A N2A Al1A 114.10(7) . . ?
C5A N2A Al2A 114.95(7) . . ?
C7A N2A Al2A 113.67(7) . . ?
Al1A N2A Al2A 90.91(4) . . ?
N2A C5A C6A 114.76(10) . . ?
N2A C5A H5A 108.6 . . ?
C6A C5A H5A 108.6 . . ?
N2A C5A H5B 108.6 . . ?
C6A C5A H5B 108.6 . . ?
H5A C5A H5B 107.6 . . ?
C5A C6A H6A 109.5 . . ?
C5A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C5A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
N2A C7A C8A 114.95(11) . . ?
N2A C7A H7A 108.5 . . ?
C8A C7A H7A 108.5 . . ?
N2A C7A H7B 108.5 . . ?
C8A C7A H7B 108.5 . . ?
H7A C7A H7B 107.5 . . ?
C7A C8A H8A 109.5 . . ?
C7A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C7A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C9A N3A C11A 113.43(11) . . ?
C9A N3A Al1A 127.45(9) . . ?
C11A N3A Al1A 119.03(9) . . ?
N3A C9A C10A 115.47(12) . . ?
N3A C9A H9A 108.4 . . ?
C10A C9A H9A 108.4 . . ?
N3A C9A H9B 108.4 . . ?
C10A C9A H9B 108.4 . . ?
H9A C9A H9B 107.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N3A C11A C12A 115.22(12) . . ?
N3A C11A H11A 108.5 . . ?
C12A C11A H11A 108.5 . . ?
N3A C11A H11B 108.5 . . ?
C12A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C15A N4A C13A 113.09(10) . . ?
C15A N4A Al1A 117.87(8) . . ?
C13A N4A Al1A 120.96(9) . . ?
N4A C13A C14A 115.43(12) . . ?
N4A C13A H13A 108.4 . . ?
C14A C13A H13A 108.4 . . ?
N4A C13A H13B 108.4 . . ?
C14A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N4A C15A C16A 116.30(12) . . ?
N4A C15A H15A 108.2 . . ?
C16A C15A H15A 108.2 . . ?
N4A C15A H15B 108.2 . . ?
C16A C15A H15B 108.2 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C17A N5A C19A 110.12(13) . . ?
C17A N5A C19C 111.3(2) . . ?
C17A N5A Al2A 118.09(10) . . ?
C19A N5A Al2A 130.89(12) . . ?
C19C N5A Al2A 110.3(2) . . ?
N5A C17A C18A 115.78(17) . . ?
N5A C17A H17A 108.3 . . ?
C18A C17A H17A 108.3 . . ?
N5A C17A H17B 108.3 . . ?
C18A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N5A C19A C20A 114.4(2) . . ?
N5A C19A H19A 108.7 . . ?
C20A C19A H19A 108.7 . . ?
N5A C19A H19B 108.7 . . ?
C20A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C20C C19C N5A 109.2(5) . . ?
C20C C19C H19C 109.8 . . ?
N5A C19C H19C 109.8 . . ?
C20C C19C H19D 109.8 . . ?
N5A C19C H19D 109.8 . . ?
H19C C19C H19D 108.3 . . ?
C19C C20C H20D 109.5 . . ?
C19C C20C H20E 109.5 . . ?
H20D C20C H20E 109.5 . . ?
C19C C20C H20F 109.5 . . ?
H20D C20C H20F 109.5 . . ?
H20E C20C H20F 109.5 . . ?
C23A N6A C21A 112.18(11) . . ?
C23A N6A Al2A 130.31(9) . . ?
C21A N6A Al2A 117.24(10) . . ?
N6A C21A C22A 114.28(13) . . ?
N6A C21A H21A 108.7 . . ?
C22A C21A H21A 108.7 . . ?
N6A C21A H21B 108.7 . . ?
C22A C21A H21B 108.7 . . ?
H21A C21A H21B 107.6 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N6A C23A C24A 116.07(12) . . ?
N6A C23A H23A 108.3 . . ?
C24A C23A H23A 108.3 . . ?
N6A C23A H23B 108.3 . . ?
C24A C23A H23B 108.3 . . ?
H23A C23A H23B 107.4 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N4B Al1B N3B 112.85(6) . . ?
N4B Al1B N1B 110.74(5) . . ?
N3B Al1B N1B 115.76(5) . . ?
N4B Al1B N2B 111.86(5) . . ?
N3B Al1B N2B 115.19(5) . . ?
N1B Al1B N2B 88.16(4) . . ?
N4B Al1B Al2B 114.74(4) . . ?
N3B Al1B Al2B 132.41(4) . . ?
N1B Al1B Al2B 44.33(3) . . ?
N2B Al1B Al2B 44.40(3) . . ?
N6B Al2B N5B 113.48(5) . . ?
N6B Al2B N1B 113.84(5) . . ?
N5B Al2B N1B 112.32(5) . . ?
N6B Al2B N2B 112.80(5) . . ?
N5B Al2B N2B 113.47(5) . . ?
N1B Al2B N2B 88.62(4) . . ?
N6B Al2B Al1B 117.92(4) . . ?
N5B Al2B Al1B 128.61(4) . . ?
N1B Al2B Al1B 44.54(3) . . ?
N2B Al2B Al1B 44.66(3) . . ?
C3B N1B C1B 110.05(10) . . ?
C3B N1B Al2B 113.82(8) . . ?
C1B N1B Al2B 113.05(8) . . ?
C3B N1B Al1B 115.82(8) . . ?
C1B N1B Al1B 111.93(8) . . ?
Al2B N1B Al1B 91.13(4) . . ?
N1B C1B C2B 114.77(12) . . ?
N1B C1B H1C 108.6 . . ?
C2B C1B H1C 108.6 . . ?
N1B C1B H1D 108.6 . . ?
C2B C1B H1D 108.6 . . ?
H1C C1B H1D 107.6 . . ?
C1B C2B H2D 109.5 . . ?
C1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
C1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
N1B C3B C4B 115.24(11) . . ?
N1B C3B H3C 108.5 . . ?
C4B C3B H3C 108.5 . . ?
N1B C3B H3D 108.5 . . ?
C4B C3B H3D 108.5 . . ?
H3C C3B H3D 107.5 . . ?
C3B C4B H4D 109.5 . . ?
C3B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C7B N2B C5B 109.93(10) . . ?
C7B N2B Al2B 112.62(8) . . ?
C5B N2B Al2B 113.70(8) . . ?
C7B N2B Al1B 115.94(8) . . ?
C5B N2B Al1B 112.68(8) . . ?
Al2B N2B Al1B 90.95(4) . . ?
N2B C5B C6B 115.30(12) . . ?
N2B C5B H5C 108.5 . . ?
C6B C5B H5C 108.5 . . ?
N2B C5B H5D 108.5 . . ?
C6B C5B H5D 108.5 . . ?
H5C C5B H5D 107.5 . . ?
C5B C6B H6D 109.5 . . ?
C5B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C5B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
N2B C7B C8B 114.86(11) . . ?
N2B C7B H7C 108.6 . . ?
C8B C7B H7C 108.6 . . ?
N2B C7B H7D 108.6 . . ?
C8B C7B H7D 108.6 . . ?
H7C C7B H7D 107.5 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C9B N3B C11B 112.31(11) . . ?
C9B N3B Al1B 129.42(9) . . ?
C11B N3B Al1B 117.55(10) . . ?
N3B C9B C10B 115.75(12) . . ?
N3B C9B H9C 108.3 . . ?
C10B C9B H9C 108.3 . . ?
N3B C9B H9D 108.3 . . ?
C10B C9B H9D 108.3 . . ?
H9C C9B H9D 107.4 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3B C11B C12B 115.00(13) . . ?
N3B C11B H11C 108.5 . . ?
C12B C11B H11C 108.5 . . ?
N3B C11B H11D 108.5 . . ?
C12B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C13B N4B C15B 111.89(11) . . ?
C13B N4B C15C 104.7(4) . . ?
C13B N4B Al1B 118.95(10) . . ?
C15B N4B Al1B 116.73(10) . . ?
C15C N4B Al1B 136.2(3) . . ?
N4B C13B C14B 115.74(17) . . ?
N4B C13B H13C 108.3 . . ?
C14B C13B H13C 108.3 . . ?
N4B C13B H13D 108.3 . . ?
C14B C13B H13D 108.3 . . ?
H13C C13B H13D 107.4 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N4B C15B C16B 114.95(16) . . ?
N4B C15B H15C 108.5 . . ?
C16B C15B H15C 108.5 . . ?
N4B C15B H15D 108.5 . . ?
C16B C15B H15D 108.5 . . ?
H15C C15B H15D 107.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C16C C15C N4B 106.4(8) . . ?
C16C C15C H15E 110.4 . . ?
N4B C15C H15E 110.4 . . ?
C16C C15C H15F 110.4 . . ?
N4B C15C H15F 110.4 . . ?
H15E C15C H15F 108.6 . . ?
C15C C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C15C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C17B N5B C19B 112.92(11) . . ?
C17B N5B Al2B 120.81(9) . . ?
C19B N5B Al2B 117.78(9) . . ?
N5B C17B C18B 116.14(13) . . ?
N5B C17B H17C 108.3 . . ?
C18B C17B H17C 108.3 . . ?
N5B C17B H17D 108.3 . . ?
C18B C17B H17D 108.3 . . ?
H17C C17B H17D 107.4 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N5B C19B C20B 116.39(13) . . ?
N5B C19B H19E 108.2 . . ?
C20B C19B H19E 108.2 . . ?
N5B C19B H19F 108.2 . . ?
C20B C19B H19F 108.2 . . ?
H19E C19B H19F 107.3 . . ?
C19B C20B H20G 109.5 . . ?
C19B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C19B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C23B N6B C21B 113.42(12) . . ?
C23B N6B Al2B 126.89(10) . . ?
C21B N6B Al2B 119.62(9) . . ?
N6B C21B C22B 115.32(14) . . ?
N6B C21B H21C 108.4 . . ?
C22B C21B H21C 108.4 . . ?
N6B C21B H21D 108.4 . . ?
C22B C21B H21D 108.4 . . ?
H21C C21B H21D 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N6B C23B C24B 115.45(14) . . ?
N6B C23B H23C 108.4 . . ?
C24B C23B H23C 108.4 . . ?
N6B C23B H23D 108.4 . . ?
C24B C23B H23D 108.4 . . ?
H23C C23B H23D 107.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
Al1A N3A 1.8134(11) . ?
Al1A N4A 1.8213(11) . ?
Al1A N1A 1.9763(10) . ?
Al1A N2A 1.9797(10) . ?
Al1A Al2A 2.8311(5) . ?
Al2A N5A 1.8232(12) . ?
Al2A N6A 1.8238(12) . ?
Al2A N1A 1.9836(10) . ?
Al2A N2A 1.9926(10) . ?
N1A C1A 1.4972(15) . ?
N1A C3A 1.5041(15) . ?
C1A C2A 1.5166(19) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A C4A 1.5243(18) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
N2A C5A 1.4985(15) . ?
N2A C7A 1.4991(15) . ?
C5A C6A 1.5233(17) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A C8A 1.5255(18) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
N3A C9A 1.4582(17) . ?
N3A C11A 1.4685(17) . ?
C9A C10A 1.532(2) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.524(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N4A C15A 1.4620(16) . ?
N4A C13A 1.4637(16) . ?
C13A C14A 1.534(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.5300(19) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N5A C17A 1.4545(17) . ?
N5A C19A 1.478(2) . ?
N5A C19C 1.560(5) . ?
C17A C18A 1.520(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.488(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19C C20C 1.491(9) . ?
C19C H19C 0.9900 . ?
C19C H19D 0.9900 . ?
C20C H20D 0.9800 . ?
C20C H20E 0.9800 . ?
C20C H20F 0.9800 . ?
N6A C23A 1.4656(18) . ?
N6A C21A 1.4709(16) . ?
C21A C22A 1.522(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.528(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
Al1B N4B 1.8225(12) . ?
Al1B N3B 1.8227(12) . ?
Al1B N1B 1.9854(11) . ?
Al1B N2B 1.9894(11) . ?
Al1B Al2B 2.8300(5) . ?
Al2B N6B 1.8121(12) . ?
Al2B N5B 1.8222(11) . ?
Al2B N1B 1.9781(11) . ?
Al2B N2B 1.9802(11) . ?
N1B C3B 1.4998(17) . ?
N1B C1B 1.5006(16) . ?
C1B C2B 1.5237(19) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B C4B 1.523(2) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
N2B C7B 1.4974(16) . ?
N2B C5B 1.5022(16) . ?
C5B C6B 1.5261(19) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B C8B 1.5221(18) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
N3B C9B 1.4634(18) . ?
N3B C11B 1.4687(16) . ?
C9B C10B 1.526(2) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.522(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
N4B C13B 1.4650(19) . ?
N4B C15B 1.484(2) . ?
N4B C15C 1.533(8) . ?
C13B C14B 1.514(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.524(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C15C C16C 1.451(17) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
N5B C17B 1.4630(17) . ?
N5B C19B 1.4649(17) . ?
C17B C18B 1.528(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.527(2) . ?
C19B H19E 0.9900 . ?
C19B H19F 0.9900 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
N6B C23B 1.4618(18) . ?
N6B C21B 1.4628(18) . ?
C21B C22B 1.525(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.534(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21A H21A N5A 0.99 2.60 3.256(2) 124.2 . yes
C11B H11C N4B 0.99 2.58 3.234(2) 123.1 . yes
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
C3A N1A C1A C2A 60.53(14) . . . . ?
Al1A N1A C1A C2A -67.98(12) . . . . ?
Al2A N1A C1A C2A -172.70(9) . . . . ?
C1A N1A C3A C4A 54.43(13) . . . . ?
Al1A N1A C3A C4A -177.07(8) . . . . ?
Al2A N1A C3A C4A -76.30(11) . . . . ?
C7A N2A C5A C6A -58.01(14) . . . . ?
Al1A N2A C5A C6A 70.12(12) . . . . ?
Al2A N2A C5A C6A 172.16(9) . . . . ?
C5A N2A C7A C8A -57.34(13) . . . . ?
Al1A N2A C7A C8A 175.61(9) . . . . ?
Al2A N2A C7A C8A 73.18(12) . . . . ?
N4A Al1A N3A C9A -171.78(11) . . . . ?
N1A Al1A N3A C9A -41.88(12) . . . . ?
N2A Al1A N3A C9A 57.33(12) . . . . ?
Al2A Al1A N3A C9A 7.63(13) . . . . ?
N4A Al1A N3A C11A 4.47(11) . . . . ?
N1A Al1A N3A C11A 134.37(9) . . . . ?
N2A Al1A N3A C11A -126.42(10) . . . . ?
Al2A Al1A N3A C11A -176.12(8) . . . . ?
C11A N3A C9A C10A 55.53(18) . . . . ?
Al1A N3A C9A C10A -128.04(13) . . . . ?
C9A N3A C11A C12A 67.99(16) . . . . ?
Al1A N3A C11A C12A -108.76(13) . . . . ?
N3A Al1A N4A C15A 69.07(10) . . . . ?
N1A Al1A N4A C15A -61.44(10) . . . . ?
N2A Al1A N4A C15A -160.02(8) . . . . ?
Al2A Al1A N4A C15A -110.28(9) . . . . ?
N3A Al1A N4A C13A -77.51(10) . . . . ?
N1A Al1A N4A C13A 151.97(9) . . . . ?
N2A Al1A N4A C13A 53.40(11) . . . . ?
Al2A Al1A N4A C13A 103.14(9) . . . . ?
C15A N4A C13A C14A 88.83(14) . . . . ?
Al1A N4A C13A C14A -123.12(12) . . . . ?
C13A N4A C15A C16A -76.65(15) . . . . ?
Al1A N4A C15A C16A 134.24(11) . . . . ?
N6A Al2A N5A C17A -66.27(12) . . . . ?
N1A Al2A N5A C17A 160.97(10) . . . . ?
N2A Al2A N5A C17A 64.29(12) . . . . ?
Al1A Al2A N5A C17A 112.46(10) . . . . ?
N6A Al2A N5A C19A 101.64(18) . . . . ?
N1A Al2A N5A C19A -31.12(19) . . . . ?
N2A Al2A N5A C19A -127.80(17) . . . . ?
Al1A Al2A N5A C19A -79.62(18) . . . . ?
N6A Al2A N5A C19C 63.3(3) . . . . ?
N1A Al2A N5A C19C -69.5(2) . . . . ?
N2A Al2A N5A C19C -166.2(2) . . . . ?
Al1A Al2A N5A C19C -118.0(2) . . . . ?
C19A N5A C17A C18A 59.1(2) . . . . ?
C19C N5A C17A C18A 100.3(3) . . . . ?
Al2A N5A C17A C18A -130.61(13) . . . . ?
C17A N5A C19A C20A 68.6(3) . . . . ?
Al2A N5A C19A C20A -100.1(3) . . . . ?
C17A N5A C19C C20C -89.9(4) . . . . ?
Al2A N5A C19C C20C 137.0(4) . . . . ?
N5A Al2A N6A C23A 168.34(11) . . . . ?
N1A Al2A N6A C23A -60.29(13) . . . . ?
N2A Al2A N6A C23A 39.74(13) . . . . ?
Al1A Al2A N6A C23A -10.15(14) . . . . ?
N5A Al2A N6A C21A -5.16(11) . . . . ?
N1A Al2A N6A C21A 126.21(9) . . . . ?
N2A Al2A N6A C21A -133.76(9) . . . . ?
Al1A Al2A N6A C21A 176.35(8) . . . . ?
C23A N6A C21A C22A -61.89(17) . . . . ?
Al2A N6A C21A C22A 112.76(14) . . . . ?
C21A N6A C23A C24A -53.39(16) . . . . ?
Al2A N6A C23A C24A 132.85(12) . . . . ?
C3B N1B C1B C2B 54.72(15) . . . . ?
Al2B N1B C1B C2B -176.78(10) . . . . ?
Al1B N1B C1B C2B -75.58(13) . . . . ?
C1B N1B C3B C4B 59.69(15) . . . . ?
Al2B N1B C3B C4B -68.39(14) . . . . ?
Al1B N1B C3B C4B -172.12(10) . . . . ?
C7B N2B C5B C6B -55.61(15) . . . . ?
Al2B N2B C5B C6B 177.09(10) . . . . ?
Al1B N2B C5B C6B 75.38(13) . . . . ?
C5B N2B C7B C8B -59.31(15) . . . . ?
Al2B N2B C7B C8B 68.59(13) . . . . ?
Al1B N2B C7B C8B 171.45(10) . . . . ?
N4B Al1B N3B C9B 173.72(11) . . . . ?
N1B Al1B N3B C9B -57.23(13) . . . . ?
N2B Al1B N3B C9B 43.59(13) . . . . ?
Al2B Al1B N3B C9B -6.64(14) . . . . ?
N4B Al1B N3B C11B 4.30(12) . . . . ?
N1B Al1B N3B C11B 133.35(10) . . . . ?
N2B Al1B N3B C11B -125.84(10) . . . . ?
Al2B Al1B N3B C11B -176.06(8) . . . . ?
C11B N3B C9B C10B -54.36(17) . . . . ?
Al1B N3B C9B C10B 135.77(13) . . . . ?
C9B N3B C11B C12B -66.62(17) . . . . ?
Al1B N3B C11B C12B 104.57(14) . . . . ?
N3B Al1B N4B C13B -71.43(12) . . . . ?
N1B Al1B N4B C13B 156.98(11) . . . . ?
N2B Al1B N4B C13B 60.38(12) . . . . ?
Al2B Al1B N4B C13B 108.86(11) . . . . ?
N3B Al1B N4B C15B 67.65(12) . . . . ?
N1B Al1B N4B C15B -63.94(12) . . . . ?
N2B Al1B N4B C15B -160.54(10) . . . . ?
Al2B Al1B N4B C15B -112.05(10) . . . . ?
N3B Al1B N4B C15C 114.1(5) . . . . ?
N1B Al1B N4B C15C -17.5(5) . . . . ?
N2B Al1B N4B C15C -114.1(5) . . . . ?
Al2B Al1B N4B C15C -65.6(5) . . . . ?
C15B N4B C13B C14B 86.07(18) . . . . ?
C15C N4B C13B C14B 43.0(4) . . . . ?
Al1B N4B C13B C14B -133.01(14) . . . . ?
C13B N4B C15B C16B -89.21(18) . . . . ?
Al1B N4B C15B C16B 128.94(14) . . . . ?
C13B N4B C15C C16C 99.2(9) . . . . ?
Al1B N4B C15C C16C -85.8(9) . . . . ?
N6B Al2B N5B C17B -76.43(12) . . . . ?
N1B Al2B N5B C17B 152.67(10) . . . . ?
N2B Al2B N5B C17B 54.05(12) . . . . ?
Al1B Al2B N5B C17B 103.83(10) . . . . ?
N6B Al2B N5B C19B 69.32(11) . . . . ?
N1B Al2B N5B C19B -61.57(10) . . . . ?
N2B Al2B N5B C19B -160.20(9) . . . . ?
Al1B Al2B N5B C19B -110.42(9) . . . . ?
C19B N5B C17B C18B 87.61(16) . . . . ?
Al2B N5B C17B C18B -125.11(13) . . . . ?
C17B N5B C19B C20B -77.16(16) . . . . ?
Al2B N5B C19B C20B 134.49(12) . . . . ?
N5B Al2B N6B C23B -174.99(11) . . . . ?
N1B Al2B N6B C23B -44.85(13) . . . . ?
N2B Al2B N6B C23B 54.20(13) . . . . ?
Al1B Al2B N6B C23B 4.78(14) . . . . ?
N5B Al2B N6B C21B 1.77(13) . . . . ?
N1B Al2B N6B C21B 131.91(10) . . . . ?
N2B Al2B N6B C21B -129.03(11) . . . . ?
Al1B Al2B N6B C21B -178.46(9) . . . . ?
C23B N6B C21B C22B 69.87(18) . . . . ?
Al2B N6B C21B C22B -107.31(15) . . . . ?
C21B N6B C23B C24B 59.49(19) . . . . ?
Al2B N6B C23B C24B -123.57(15) . . . . ?
