#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000828.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_7000828
loop_
_publ_author_name
'Alexander, Sean G.'
'Cole, Marcus L.'
'Forsyth, Craig M.'
'Furfari, Samantha K.'
'Konstas, Kristina'
_publ_section_title
;
 Bulky triazenide complexes of alumino- and gallohydrides
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2326
_journal_page_last               2336
_journal_paper_doi               10.1039/b817397d
_journal_year                    2009
_chemical_compound_source        Et2O
_chemical_formula_moiety         'C58 H57 Al N6'
_chemical_formula_sum            'C58 H57 Al N6'
_chemical_formula_weight         865.08
_chemical_name_common            (AlH(DitopN3Mes)2)
_chemical_temperature_decomposition 531
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.803(2)
_cell_angle_beta                 99.288(2)
_cell_angle_gamma                116.586(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8179(5)
_cell_length_b                   11.8232(4)
_cell_length_c                   20.7647(12)
_cell_measurement_reflns_used    18948
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.03
_cell_volume                     2475.7(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.2911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18948
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.03
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         11489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.3235
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2704
_reflns_number_gt                3334
_reflns_number_total             11489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817397d.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '531
(dec.)'. The value '531 (dec.)' was changed to '531'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7000828
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.16479(16) 0.91496(16) 0.24996(8) 0.0492(5) Uani 1 1 d . . .
N1 N 0.1362(4) 0.9819(4) 0.17011(18) 0.0431(11) Uani 1 1 d . . .
N2 N 0.1819(4) 0.9198(4) 0.13328(19) 0.0417(10) Uani 1 1 d . . .
N3 N 0.2340(4) 0.8721(4) 0.17393(19) 0.0440(11) Uani 1 1 d . . .
N4 N 0.3125(4) 0.9657(4) 0.32989(19) 0.0423(11) Uani 1 1 d . . .
N5 N 0.2856(4) 1.0473(4) 0.36650(19) 0.0444(11) Uani 1 1 d . . .
N6 N 0.1973(4) 1.0594(4) 0.32551(19) 0.0470(11) Uani 1 1 d . . .
C1 C 0.0826(5) 1.0528(5) 0.1391(2) 0.0443(13) Uani 1 1 d . . .
C2 C -0.0406(5) 1.0324(5) 0.1474(2) 0.0479(14) Uani 1 1 d . . .
C3 C -0.0895(5) 1.1095(5) 0.1230(3) 0.0611(16) Uani 1 1 d . . .
H3 H -0.1687 1.1017 0.1307 0.073 Uiso 1 1 calc R . .
C4 C -0.0246(6) 1.1964(6) 0.0882(3) 0.0709(18) Uani 1 1 d . . .
H4 H -0.0595 1.2471 0.0719 0.085 Uiso 1 1 calc R . .
C5 C 0.0919(6) 1.2097(5) 0.0770(3) 0.0652(17) Uani 1 1 d . . .
H5 H 0.1335 1.2666 0.0511 0.078 Uiso 1 1 calc R . .
C6 C 0.1489(5) 1.1410(5) 0.1031(3) 0.0502(14) Uani 1 1 d . . .
C7 C -0.1214(5) 0.9271(5) 0.1766(3) 0.0457(14) Uani 1 1 d . . .
C8 C -0.1663(5) 0.7961(6) 0.1445(3) 0.0547(15) Uani 1 1 d . . .
H8 H -0.1416 0.7760 0.1053 0.066 Uiso 1 1 calc R . .
C9 C -0.2450(6) 0.6974(6) 0.1690(3) 0.0632(17) Uani 1 1 d . . .
H9 H -0.2736 0.6104 0.1463 0.076 Uiso 1 1 calc R . .
C10 C -0.2840(6) 0.7216(7) 0.2261(3) 0.0697(18) Uani 1 1 d . . .
C11 C -0.2410(6) 0.8493(7) 0.2582(3) 0.0672(17) Uani 1 1 d . . .
H11 H -0.2670 0.8680 0.2971 0.081 Uiso 1 1 calc R . .
C12 C -0.1602(5) 0.9506(6) 0.2344(3) 0.0563(15) Uani 1 1 d . . .
H12 H -0.1309 1.0374 0.2579 0.068 Uiso 1 1 calc R . .
C13 C -0.3748(7) 0.6103(7) 0.2517(4) 0.117(3) Uani 1 1 d . . .
H13A H -0.3688 0.6428 0.2986 0.175 Uiso 1 1 calc R . .
H13B H -0.3495 0.5425 0.2477 0.175 Uiso 1 1 calc R . .
H13C H -0.4642 0.5744 0.2250 0.175 Uiso 1 1 calc R . .
C14 C 0.2771(5) 1.1638(5) 0.0917(3) 0.0476(14) Uani 1 1 d . . .
C15 C 0.3893(6) 1.2157(6) 0.1440(3) 0.0740(18) Uani 1 1 d . . .
H15 H 0.3843 1.2356 0.1887 0.089 Uiso 1 1 calc R . .
C16 C 0.5079(6) 1.2389(6) 0.1321(3) 0.0783(19) Uani 1 1 d . . .
H16 H 0.5821 1.2747 0.1688 0.094 Uiso 1 1 calc R . .
C17 C 0.5208(6) 1.2108(6) 0.0675(3) 0.0675(17) Uani 1 1 d . . .
C18 C 0.4095(7) 1.1600(7) 0.0158(3) 0.080(2) Uani 1 1 d . . .
H18 H 0.4143 1.1390 -0.0288 0.096 Uiso 1 1 calc R . .
C19 C 0.2912(6) 1.1388(6) 0.0275(3) 0.0679(17) Uani 1 1 d . . .
H19 H 0.2180 1.1063 -0.0095 0.082 Uiso 1 1 calc R . .
C20 C 0.6496(6) 1.2299(8) 0.0540(3) 0.110(3) Uani 1 1 d . . .
H20A H 0.6770 1.1756 0.0754 0.165 Uiso 1 1 calc R . .
H20B H 0.7158 1.3210 0.0722 0.165 Uiso 1 1 calc R . .
H20C H 0.6386 1.2052 0.0057 0.165 Uiso 1 1 calc R . .
C21 C 0.2748(5) 0.7855(5) 0.1428(2) 0.0417(13) Uani 1 1 d . . .
C22 C 0.1803(5) 0.6597(5) 0.1040(2) 0.0468(13) Uani 1 1 d . . .
C23 C 0.2236(5) 0.5755(5) 0.0769(2) 0.0536(14) Uani 1 1 d . . .
H23 H 0.1613 0.4911 0.0504 0.064 Uiso 1 1 calc R . .
C24 C 0.3560(6) 0.6126(6) 0.0878(3) 0.0536(14) Uani 1 1 d . . .
C25 C 0.4453(5) 0.7359(6) 0.1276(3) 0.0538(15) Uani 1 1 d . . .
H25 H 0.5351 0.7616 0.1359 0.065 Uiso 1 1 calc R . .
C26 C 0.4081(5) 0.8238(5) 0.1558(2) 0.0451(13) Uani 1 1 d . . .
C27 C 0.0360(5) 0.6153(5) 0.0921(3) 0.0615(16) Uani 1 1 d . . .
H27A H 0.0162 0.6323 0.1349 0.092 Uiso 1 1 calc R . .
H27B H -0.0137 0.5223 0.0705 0.092 Uiso 1 1 calc R . .
H27C H 0.0125 0.6627 0.0632 0.092 Uiso 1 1 calc R . .
C28 C 0.4002(6) 0.5204(6) 0.0560(3) 0.085(2) Uani 1 1 d . . .
H28A H 0.4803 0.5702 0.0433 0.127 Uiso 1 1 calc R . .
H28B H 0.3325 0.4578 0.0162 0.127 Uiso 1 1 calc R . .
H28C H 0.4162 0.4743 0.0881 0.127 Uiso 1 1 calc R . .
C29 C 0.5084(5) 0.9584(5) 0.1978(3) 0.0630(16) Uani 1 1 d . . .
H29A H 0.5937 0.9777 0.1908 0.095 Uiso 1 1 calc R . .
H29B H 0.5113 0.9625 0.2451 0.095 Uiso 1 1 calc R . .
H29C H 0.4850 1.0219 0.1846 0.095 Uiso 1 1 calc R . .
C30 C 0.4128(5) 0.9421(5) 0.3608(2) 0.0397(13) Uani 1 1 d . . .
C31 C 0.3851(5) 0.8118(5) 0.3522(2) 0.0438(13) Uani 1 1 d . . .
C32 C 0.4860(6) 0.7862(6) 0.3768(3) 0.0620(16) Uani 1 1 d . . .
H32 H 0.4702 0.6993 0.3693 0.074 Uiso 1 1 calc R . .
C33 C 0.6080(6) 0.8864(6) 0.4118(3) 0.0675(18) Uani 1 1 d . . .
H33 H 0.6752 0.8681 0.4282 0.081 Uiso 1 1 calc R . .
C34 C 0.6320(5) 1.0144(6) 0.4230(3) 0.0624(16) Uani 1 1 d . . .
H34 H 0.7148 1.0818 0.4490 0.075 Uiso 1 1 calc R . .
C35 C 0.5372(5) 1.0463(5) 0.3967(2) 0.0469(14) Uani 1 1 d . . .
C36 C 0.2494(5) 0.7015(5) 0.3230(3) 0.0454(14) Uani 1 1 d . . .
C37 C 0.2174(6) 0.6059(6) 0.2654(3) 0.0570(15) Uani 1 1 d . . .
H37 H 0.2816 0.6119 0.2426 0.068 Uiso 1 1 calc R . .
C38 C 0.0910(7) 0.5010(6) 0.2408(3) 0.0673(17) Uani 1 1 d . . .
H38 H 0.0700 0.4370 0.2013 0.081 Uiso 1 1 calc R . .
C39 C -0.0035(6) 0.4906(6) 0.2742(3) 0.0670(17) Uani 1 1 d . . .
C40 C 0.0304(6) 0.5883(7) 0.3324(3) 0.0628(17) Uani 1 1 d . . .
H40 H -0.0330 0.5832 0.3557 0.075 Uiso 1 1 calc R . .
C41 C 0.1532(6) 0.6896(6) 0.3553(3) 0.0549(15) Uani 1 1 d . . .
H41 H 0.1739 0.7541 0.3945 0.066 Uiso 1 1 calc R . .
C42 C -0.1406(6) 0.3736(7) 0.2488(4) 0.114(3) Uani 1 1 d . . .
H42A H -0.2007 0.4003 0.2276 0.171 Uiso 1 1 calc R . .
H42B H -0.1686 0.3399 0.2864 0.171 Uiso 1 1 calc R . .
H42C H -0.1399 0.3059 0.2161 0.171 Uiso 1 1 calc R . .
C43 C 0.5730(5) 1.1868(5) 0.4086(3) 0.0493(14) Uani 1 1 d . . .
C44 C 0.5736(6) 1.2470(6) 0.3564(3) 0.0695(17) Uani 1 1 d . . .
H44 H 0.5498 1.1976 0.3117 0.083 Uiso 1 1 calc R . .
C45 C 0.6080(6) 1.3766(7) 0.3683(3) 0.0793(19) Uani 1 1 d . . .
H45 H 0.6073 1.4145 0.3318 0.095 Uiso 1 1 calc R . .
C46 C 0.6437(6) 1.4527(6) 0.4329(4) 0.0728(18) Uani 1 1 d . . .
C47 C 0.6446(6) 1.3937(6) 0.4845(3) 0.081(2) Uani 1 1 d . . .
H47 H 0.6684 1.4428 0.5293 0.097 Uiso 1 1 calc R . .
C48 C 0.6109(6) 1.2632(6) 0.4719(3) 0.0694(17) Uani 1 1 d . . .
H48 H 0.6145 1.2260 0.5086 0.083 Uiso 1 1 calc R . .
C49 C 0.6766(7) 1.5958(6) 0.4456(3) 0.106(3) Uani 1 1 d . . .
H49A H 0.6145 1.6045 0.4128 0.159 Uiso 1 1 calc R . .
H49B H 0.7645 1.6481 0.4413 0.159 Uiso 1 1 calc R . .
H49C H 0.6719 1.6259 0.4907 0.159 Uiso 1 1 calc R . .
C50 C 0.1405(5) 1.1305(5) 0.3568(2) 0.0420(13) Uani 1 1 d . . .
C51 C 0.1694(5) 1.2524(5) 0.3439(2) 0.0472(14) Uani 1 1 d . . .
C52 C 0.1081(5) 1.3171(5) 0.3726(3) 0.0537(15) Uani 1 1 d . . .
H52 H 0.1249 1.3983 0.3640 0.064 Uiso 1 1 calc R . .
C53 C 0.0243(6) 1.2686(6) 0.4127(3) 0.0567(15) Uani 1 1 d . . .
C54 C -0.0003(5) 1.1471(5) 0.4231(2) 0.0529(14) Uani 1 1 d . . .
H54 H -0.0579 1.1111 0.4497 0.063 Uiso 1 1 calc R . .
C55 C 0.0555(5) 1.0766(5) 0.3963(2) 0.0449(13) Uani 1 1 d . . .
C56 C 0.2610(5) 1.3113(5) 0.3016(3) 0.0625(16) Uani 1 1 d . . .
H56A H 0.2781 1.4004 0.3043 0.094 Uiso 1 1 calc R . .
H56B H 0.2213 1.2601 0.2550 0.094 Uiso 1 1 calc R . .
H56C H 0.3427 1.3115 0.3180 0.094 Uiso 1 1 calc R . .
C57 C -0.0348(6) 1.3441(6) 0.4444(3) 0.085(2) Uani 1 1 d . . .
H57A H 0.0220 1.4369 0.4506 0.127 Uiso 1 1 calc R . .
H57B H -0.0448 1.3265 0.4878 0.127 Uiso 1 1 calc R . .
H57C H -0.1200 1.3177 0.4153 0.127 Uiso 1 1 calc R . .
C58 C 0.0225(5) 0.9437(5) 0.4075(3) 0.0629(16) Uani 1 1 d . . .
H58A H -0.0012 0.8821 0.3645 0.094 Uiso 1 1 calc R . .
H58B H -0.0506 0.9143 0.4279 0.094 Uiso 1 1 calc R . .
H58C H 0.0980 0.9489 0.4372 0.094 Uiso 1 1 calc R . .
H1 H 0.035(3) 0.787(3) 0.2496(14) 0.004(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
N6 Al1 N1 102.10(16) . . ?
N6 Al1 N3 142.81(19) . . ?
N1 Al1 N3 63.42(15) . . ?
N6 Al1 N4 63.93(15) . . ?
N1 Al1 N4 136.68(18) . . ?
N3 Al1 N4 101.92(16) . . ?
N2 N1 C1 117.8(4) . . ?
N2 N1 Al1 94.6(2) . . ?
C1 N1 Al1 147.3(3) . . ?
N3 N2 N1 105.9(4) . . ?
N2 N3 C21 115.7(4) . . ?
N2 N3 Al1 94.9(3) . . ?
C21 N3 Al1 145.0(3) . . ?
N5 N4 C30 118.3(4) . . ?
N5 N4 Al1 93.8(2) . . ?
C30 N4 Al1 147.5(3) . . ?
N6 N5 N4 106.4(4) . . ?
N5 N6 C50 115.7(4) . . ?
N5 N6 Al1 94.7(3) . . ?
C50 N6 Al1 144.9(3) . . ?
C6 C1 C2 120.8(4) . . ?
C6 C1 N1 122.3(4) . . ?
C2 C1 N1 116.9(5) . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 C7 119.9(5) . . ?
C1 C2 C7 122.0(4) . . ?
C4 C3 C2 121.2(5) . . ?
C3 C4 C5 120.1(5) . . ?
C4 C5 C6 121.4(5) . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C14 118.8(5) . . ?
C1 C6 C14 122.9(4) . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 C2 123.0(5) . . ?
C8 C7 C2 120.2(5) . . ?
C9 C8 C7 121.2(5) . . ?
C8 C9 C10 121.7(6) . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 C13 121.0(6) . . ?
C9 C10 C13 121.0(7) . . ?
C10 C11 C12 121.2(6) . . ?
C11 C12 C7 121.2(5) . . ?
C19 C14 C15 116.5(5) . . ?
C19 C14 C6 120.9(5) . . ?
C15 C14 C6 122.5(5) . . ?
C16 C15 C14 121.5(6) . . ?
C15 C16 C17 121.7(6) . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 C20 121.3(6) . . ?
C16 C17 C20 122.1(6) . . ?
C17 C18 C19 121.9(6) . . ?
C14 C19 C18 121.8(5) . . ?
C26 C21 C22 121.0(4) . . ?
C26 C21 N3 119.3(5) . . ?
C22 C21 N3 119.5(4) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C27 120.5(5) . . ?
C21 C22 C27 121.4(5) . . ?
C24 C23 C22 122.0(5) . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 C28 121.2(5) . . ?
C23 C24 C28 120.9(5) . . ?
C24 C25 C26 122.6(5) . . ?
C25 C26 C21 118.4(5) . . ?
C25 C26 C29 121.0(5) . . ?
C21 C26 C29 120.6(4) . . ?
C31 C30 C35 121.5(4) . . ?
C31 C30 N4 117.5(4) . . ?
C35 C30 N4 121.0(4) . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 C36 119.6(5) . . ?
C30 C31 C36 121.6(4) . . ?
C33 C32 C31 120.7(5) . . ?
C32 C33 C34 119.9(5) . . ?
C33 C34 C35 121.9(5) . . ?
C34 C35 C30 117.2(5) . . ?
C34 C35 C43 118.4(5) . . ?
C30 C35 C43 124.4(4) . . ?
C41 C36 C37 118.2(6) . . ?
C41 C36 C31 119.9(5) . . ?
C37 C36 C31 121.8(5) . . ?
C36 C37 C38 120.6(5) . . ?
C39 C38 C37 120.2(6) . . ?
C38 C39 C40 118.6(6) . . ?
C38 C39 C42 120.3(6) . . ?
C40 C39 C42 121.1(6) . . ?
C41 C40 C39 120.4(6) . . ?
C40 C41 C36 122.0(6) . . ?
C48 C43 C44 116.7(5) . . ?
C48 C43 C35 120.9(5) . . ?
C44 C43 C35 122.3(5) . . ?
C45 C44 C43 121.5(6) . . ?
C44 C45 C46 121.3(6) . . ?
C47 C46 C45 117.3(6) . . ?
C47 C46 C49 121.8(6) . . ?
C45 C46 C49 120.9(6) . . ?
C46 C47 C48 120.9(6) . . ?
C43 C48 C47 122.3(5) . . ?
C55 C50 C51 121.8(4) . . ?
C55 C50 N6 120.3(4) . . ?
C51 C50 N6 117.8(5) . . ?
C52 C51 C50 116.7(5) . . ?
C52 C51 C56 121.2(5) . . ?
C50 C51 C56 122.2(4) . . ?
C53 C52 C51 123.8(5) . . ?
C52 C53 C54 116.4(5) . . ?
C52 C53 C57 121.7(5) . . ?
C54 C53 C57 121.9(5) . . ?
C55 C54 C53 123.4(5) . . ?
C54 C55 C50 117.9(4) . . ?
C54 C55 C58 121.2(5) . . ?
C50 C55 C58 120.8(4) . . ?
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 N6 1.981(4) . ?
Al1 N1 1.987(4) . ?
Al1 N3 1.990(4) . ?
Al1 N4 1.996(4) . ?
N1 N2 1.316(4) . ?
N1 C1 1.424(5) . ?
N2 N3 1.303(4) . ?
N3 C21 1.429(5) . ?
N4 N5 1.318(4) . ?
N4 C30 1.415(5) . ?
N5 N6 1.311(4) . ?
N6 C50 1.434(5) . ?
C1 C6 1.400(6) . ?
C1 C2 1.410(6) . ?
C2 C3 1.393(6) . ?
C2 C7 1.477(7) . ?
C3 C4 1.366(7) . ?
C4 C5 1.376(7) . ?
C5 C6 1.383(6) . ?
C6 C14 1.481(7) . ?
C7 C12 1.386(7) . ?
C7 C8 1.399(7) . ?
C8 C9 1.360(7) . ?
C9 C10 1.375(7) . ?
C10 C11 1.369(7) . ?
C10 C13 1.517(8) . ?
C11 C12 1.378(7) . ?
C14 C19 1.373(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.374(7) . ?
C16 C17 1.382(7) . ?
C17 C18 1.371(7) . ?
C17 C20 1.515(7) . ?
C18 C19 1.375(7) . ?
C21 C26 1.394(6) . ?
C21 C22 1.401(6) . ?
C22 C23 1.395(6) . ?
C22 C27 1.507(6) . ?
C23 C24 1.391(6) . ?
C24 C25 1.377(7) . ?
C24 C28 1.516(7) . ?
C25 C26 1.388(6) . ?
C26 C29 1.500(7) . ?
C30 C31 1.399(6) . ?
C30 C35 1.407(6) . ?
C31 C32 1.396(6) . ?
C31 C36 1.487(7) . ?
C32 C33 1.371(7) . ?
C33 C34 1.382(7) . ?
C34 C35 1.392(6) . ?
C35 C43 1.488(7) . ?
C36 C41 1.376(6) . ?
C36 C37 1.381(7) . ?
C37 C38 1.390(7) . ?
C38 C39 1.376(7) . ?
C39 C40 1.400(7) . ?
C39 C42 1.520(8) . ?
C40 C41 1.347(7) . ?
C43 C48 1.353(7) . ?
C43 C44 1.383(7) . ?
C44 C45 1.367(7) . ?
C45 C46 1.376(8) . ?
C46 C47 1.367(7) . ?
C46 C49 1.525(7) . ?
C47 C48 1.380(7) . ?
C50 C55 1.394(6) . ?
C50 C51 1.404(6) . ?
C51 C52 1.401(6) . ?
C51 C56 1.499(6) . ?
C52 C53 1.382(7) . ?
C53 C54 1.392(7) . ?
C53 C57 1.497(7) . ?
C54 C55 1.381(6) . ?
C55 C58 1.506(6) . ?
