#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010241.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_7010241
loop_
_publ_author_name
'Robson, David A.'
'Bylikin, Sergei Y.'
'Cantuel, Martine'
'Male, Nigel A. H.'
'Rees, Leigh H.'
'Mountford, Philip'
'Schröder, Martin'
_publ_section_title
;
 Neutral and cationic organometallic aluminium and indium complexes of
 mono-pendant arm triazacyclononane ligands
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              157
_journal_paper_doi               10.1039/b007323g
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H33 Al1 N3 O1'
_chemical_formula_structural     'C16 H33 AL1 N3 O1'
_chemical_formula_sum            'C34 H76 Al2 N6 O2'
_chemical_formula_weight         654.97
_chemical_name_systematic
;
 [Al2(L-4)2Me4] 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.998(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2690(5)
_cell_length_b                   13.4100(6)
_cell_length_c                   12.4290(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2033.71(14)
_computing_cell_refinement       DENZO
_computing_data_collection       'Enraf-Nonius DIP2000 Software - XPRESS'
_computing_data_reduction        'DENZO & SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4232
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(28)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.298
_refine_ls_goodness_of_fit_obs   1.311
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.342
_refine_ls_restrained_S_obs      1.310
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_obs          0.0691
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²+1.6410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1740
_refine_ls_wR_factor_obs         0.1677
_reflns_number_observed          4128
_reflns_number_total             4232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007323g.txt
_cod_data_source_block           compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+1.6410P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+1.6410P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7010241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al1 Al 0.71753(11) 0.95307(10) 0.74961(10) 0.0161(3) Uani 1 d . .
Al2 Al 0.71583(10) 1.12201(10) 0.59199(10) 0.0158(3) Uani 1 d . .
N1 N 0.8669(3) 0.8556(3) 0.7579(3) 0.0198(8) Uani 1 d . .
C2 C 0.8583(4) 0.7551(4) 0.8075(4) 0.0227(10) Uani 1 d . .
H2A H 0.9273(4) 0.7206(4) 0.8037(4) 0.027 Uiso 1 calc R .
H2B H 0.8023(4) 0.7178(4) 0.7637(4) 0.027 Uiso 1 calc R .
C3 C 0.8317(4) 0.7519(4) 0.9234(4) 0.0263(11) Uani 1 d . .
H3A H 0.7659(4) 0.7908(4) 0.9290(4) 0.032 Uiso 1 calc R .
H3B H 0.8155(4) 0.6834(4) 0.9414(4) 0.032 Uiso 1 calc R .
N4 N 0.9176(3) 0.7888(3) 1.0025(3) 0.0242(9) Uani 1 d . .
C41 C 0.8778(5) 0.8070(5) 1.1080(4) 0.0337(13) Uani 1 d . .
H41 H 0.8098(5) 0.8454(5) 1.0938(4) 0.040 Uiso 1 calc R .
C42 C 0.9573(6) 0.8726(6) 1.1770(5) 0.045(2) Uani 1 d . .
H42A H 0.9249(17) 0.8929(31) 1.2406(21) 0.067 Uiso 1 calc R .
H42B H 0.9741(33) 0.9305(19) 1.1364(15) 0.067 Uiso 1 calc R .
H42C H 1.0234(17) 0.8361(13) 1.1979(34) 0.067 Uiso 1 calc R .
C43 C 0.8487(6) 0.7132(6) 1.1688(5) 0.047(2) Uani 1 d . .
H43A H 0.8188(39) 0.7319(6) 1.2343(21) 0.071 Uiso 1 calc R .
H43B H 0.9134(9) 0.6738(19) 1.1862(36) 0.071 Uiso 1 calc R .
H43C H 0.7955(31) 0.6749(20) 1.1241(17) 0.071 Uiso 1 calc R .
C5 C 1.0193(4) 0.7309(4) 1.0065(4) 0.0281(11) Uani 1 d . .
H5A H 1.0041(4) 0.6687(4) 0.9678(4) 0.034 Uiso 1 calc R .
H5B H 1.0430(4) 0.7145(4) 1.0813(4) 0.034 Uiso 1 calc R .
C6 C 1.1132(4) 0.7845(5) 0.9579(4) 0.0292(11) Uani 1 d . .
H6A H 1.1169(4) 0.8525(5) 0.9845(4) 0.035 Uiso 1 calc R .
H6B H 1.1815(4) 0.7519(5) 0.9839(4) 0.035 Uiso 1 calc R .
N7 N 1.1039(3) 0.7868(3) 0.8390(3) 0.0254(9) Uani 1 d . .
C71 C 1.1963(5) 0.7400(5) 0.7908(5) 0.0332(12) Uani 1 d . .
H71 H 1.1812(5) 0.7485(5) 0.7124(5) 0.040 Uiso 1 calc R .
C72 C 1.3065(5) 0.7889(7) 0.8229(6) 0.055(2) Uani 1 d . .
H72A H 1.3609(11) 0.7594(31) 0.7826(35) 0.083 Uiso 1 calc R .
H72B H 1.3270(23) 0.7792(38) 0.8988(12) 0.083 Uiso 1 calc R .
H72C H 1.3015(14) 0.8590(10) 0.8075(44) 0.083 Uiso 1 calc R .
C73 C 1.1972(6) 0.6289(6) 0.8115(5) 0.051(2) Uani 1 d . .
H73A H 1.2173(40) 0.6165(6) 0.8871(9) 0.076 Uiso 1 calc R .
H73B H 1.2493(30) 0.5975(8) 0.7700(32) 0.076 Uiso 1 calc R .
H73C H 1.1256(12) 0.6020(9) 0.7907(38) 0.076 Uiso 1 calc R .
C8 C 1.0750(4) 0.8842(4) 0.7939(4) 0.0266(11) Uani 1 d . .
H8A H 1.0836(4) 0.8833(4) 0.7172(4) 0.032 Uiso 1 calc R .
H8B H 1.1258(4) 0.9331(4) 0.8277(4) 0.032 Uiso 1 calc R .
C9 C 0.9590(4) 0.9169(4) 0.8085(4) 0.0208(10) Uani 1 d . .
H9A H 0.9525(4) 0.9200(4) 0.8856(4) 0.025 Uiso 1 calc R .
H9B H 0.9494(4) 0.9842(4) 0.7806(4) 0.025 Uiso 1 calc R .
C10 C 0.8754(4) 0.8398(4) 0.6417(4) 0.0213(10) Uani 1 d . .
H10A H 0.8196(4) 0.7930(4) 0.6129(4) 0.026 Uiso 1 calc R .
H10B H 0.9465(4) 0.8116(4) 0.6320(4) 0.026 Uiso 1 calc R .
C11 C 0.8610(4) 0.9377(4) 0.5807(4) 0.0213(10) Uani 1 d . .
H11 H 0.9286(4) 0.9768(4) 0.5932(4) 0.026 Uiso 1 calc R .
C12 C 0.8362(5) 0.9175(5) 0.4610(4) 0.0326(12) Uani 1 d . .
H12A H 0.8935(19) 0.8772(27) 0.4366(8) 0.049 Uiso 1 calc R .
H12B H 0.8319(34) 0.9796(5) 0.4223(5) 0.049 Uiso 1 calc R .
H12C H 0.7676(18) 0.8829(28) 0.4481(6) 0.049 Uiso 1 calc R .
O13 O 0.7751(3) 0.9893(2) 0.6236(2) 0.0183(7) Uani 1 d . .
C14 C 0.7527(4) 1.0093(4) 0.8961(4) 0.0231(10) Uani 1 d . .
H14A H 0.7981(26) 0.9633(13) 0.9398(10) 0.035 Uiso 1 calc R .
H14B H 0.6861(4) 1.0206(26) 0.9286(12) 0.035 Uiso 1 calc R .
H14C H 0.7910(27) 1.0713(14) 0.8913(4) 0.035 Uiso 1 calc R .
C15 C 0.6090(4) 0.8448(4) 0.7256(5) 0.0273(11) Uani 1 d . .
H15A H 0.5396(9) 0.8721(5) 0.6971(30) 0.041 Uiso 1 calc R .
H15B H 0.6013(24) 0.8118(19) 0.7930(7) 0.041 Uiso 1 calc R .
H15C H 0.6332(16) 0.7977(16) 0.6751(25) 0.041 Uiso 1 calc R .
N16 N 0.6268(3) 1.2606(3) 0.6395(3) 0.0190(8) Uani 1 d . .
C17 C 0.5905(4) 1.3326(4) 0.5514(4) 0.0226(10) Uani 1 d . .
H17A H 0.5460(4) 1.3834(4) 0.5812(4) 0.027 Uiso 1 calc R .
H17B H 0.5438(4) 1.2972(4) 0.4963(4) 0.027 Uiso 1 calc R .
C18 C 0.6797(4) 1.3839(4) 0.4975(4) 0.0241(10) Uani 1 d . .
H18A H 0.7310(4) 1.3339(4) 0.4774(4) 0.029 Uiso 1 calc R .
H18B H 0.6471(4) 1.4152(4) 0.4315(4) 0.029 Uiso 1 calc R .
N19 N 0.7403(3) 1.4594(3) 0.5640(3) 0.0239(9) Uani 1 d . .
C191 C 0.8379(4) 1.4948(4) 0.5177(4) 0.0254(10) Uani 1 d . .
H191 H 0.8772(4) 1.4353(4) 0.4972(4) 0.030 Uiso 1 calc R .
C192 C 0.9137(4) 1.5484(5) 0.6019(5) 0.0315(12) Uani 1 d . .
H19A H 0.9810(14) 1.5638(29) 0.5726(12) 0.047 Uiso 1 calc R .
H19B H 0.9286(28) 1.5064(13) 0.6643(14) 0.047 Uiso 1 calc R .
H19C H 0.8796(15) 1.6090(16) 0.6223(26) 0.047 Uiso 1 calc R .
C193 C 0.8155(5) 1.5577(5) 0.4153(5) 0.0336(13) Uani 1 d . .
H19D H 0.8836(5) 1.5741(28) 0.3880(20) 0.050 Uiso 1 calc R .
H19E H 0.7785(32) 1.6180(15) 0.4320(8) 0.050 Uiso 1 calc R .
H19F H 0.7702(30) 1.5207(13) 0.3617(13) 0.050 Uiso 1 calc R .
C20 C 0.6706(4) 1.5382(4) 0.6011(5) 0.0285(11) Uani 1 d . .
H20A H 0.5988(4) 1.5334(4) 0.5606(5) 0.034 Uiso 1 calc R .
H20B H 0.7014(4) 1.6023(4) 0.5842(5) 0.034 Uiso 1 calc R .
C21 C 0.6563(4) 1.5360(4) 0.7215(4) 0.0289(11) Uani 1 d . .
H21A H 0.7279(4) 1.5266(4) 0.7613(4) 0.035 Uiso 1 calc R .
H21B H 0.6296(4) 1.6008(4) 0.7416(4) 0.035 Uiso 1 calc R .
N22 N 0.5826(3) 1.4598(3) 0.7569(3) 0.0233(8) Uani 1 d . .
C221 C 0.5006(5) 1.5032(4) 0.8230(4) 0.0293(11) Uani 1 d . .
H221 H 0.4699(5) 1.5619(4) 0.7839(4) 0.035 Uiso 1 calc R .
C222 C 0.4064(5) 1.4315(5) 0.8318(5) 0.0379(14) Uani 1 d . .
H22A H 0.3508(18) 1.4636(12) 0.8683(34) 0.057 Uiso 1 calc R .
H22B H 0.4326(9) 1.3736(16) 0.8719(33) 0.057 Uiso 1 calc R .
H22C H 0.3760(25) 1.4118(27) 0.7606(5) 0.057 Uiso 1 calc R .
C223 C 0.5484(6) 1.5390(5) 0.9337(5) 0.046(2) Uani 1 d . .
H22D H 0.4924(12) 1.5717(34) 0.9692(18) 0.068 Uiso 1 calc R .
H22E H 0.6070(29) 1.5850(30) 0.9258(6) 0.068 Uiso 1 calc R .
H22F H 0.5761(38) 1.4830(7) 0.9763(15) 0.068 Uiso 1 calc R .
C23 C 0.6403(4) 1.3749(4) 0.8078(4) 0.0255(10) Uani 1 d . .
H23A H 0.5888(4) 1.3353(4) 0.8439(4) 0.031 Uiso 1 calc R .
H23B H 0.6959(4) 1.3991(4) 0.8627(4) 0.031 Uiso 1 calc R .
C24 C 0.6950(4) 1.3077(3) 0.7306(4) 0.0189(9) Uani 1 d . .
H24A H 0.7510(4) 1.3466(3) 0.7004(4) 0.023 Uiso 1 calc R .
H24B H 0.7321(4) 1.2547(3) 0.7731(4) 0.023 Uiso 1 calc R .
C25 C 0.5279(4) 1.2144(4) 0.6739(4) 0.0201(10) Uani 1 d . .
H25A H 0.4815(4) 1.1907(4) 0.6111(4) 0.024 Uiso 1 calc R .
H25B H 0.4869(4) 1.2633(4) 0.7108(4) 0.024 Uiso 1 calc R .
C26 C 0.5594(4) 1.1280(4) 0.7492(3) 0.0198(9) Uani 1 d . .
H26 H 0.5930(4) 1.1540(4) 0.8186(3) 0.024 Uiso 1 calc R .
C27 C 0.4611(4) 1.0653(4) 0.7683(5) 0.0297(11) Uani 1 d . .
H27A H 0.4094(16) 1.1053(9) 0.8020(30) 0.044 Uiso 1 calc R .
H27B H 0.4841(6) 1.0103(18) 0.8147(27) 0.044 Uiso 1 calc R .
H27C H 0.4274(20) 1.0404(26) 0.7004(6) 0.044 Uiso 1 calc R .
O28 O 0.6384(3) 1.0719(2) 0.6995(3) 0.0179(7) Uani 1 d . .
C29 C 0.6394(4) 1.1074(4) 0.4457(4) 0.0253(11) Uani 1 d . .
H29A H 0.6275(28) 1.0380(4) 0.4299(12) 0.038 Uiso 1 calc R .
H29B H 0.6833(15) 1.1360(26) 0.3940(5) 0.038 Uiso 1 calc R .
H29C H 0.5702(15) 1.1412(25) 0.4419(10) 0.038 Uiso 1 calc R .
C30 C 0.8624(4) 1.1859(4) 0.6065(5) 0.0252(11) Uani 1 d . .
H30A H 0.8542(4) 1.2567(5) 0.5972(31) 0.038 Uiso 1 calc R .
H30B H 0.9050(12) 1.1598(21) 0.5524(20) 0.038 Uiso 1 calc R .
H30C H 0.8990(13) 1.1722(24) 0.6771(12) 0.038 Uiso 1 calc R .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Al1 O28 74.56(14) . . ?
O13 Al1 C15 112.2(2) . . ?
O28 Al1 C15 104.5(2) . . ?
O13 Al1 C14 127.9(2) . . ?
O28 Al1 C14 92.1(2) . . ?
C15 Al1 C14 120.0(2) . . ?
O13 Al1 N1 79.05(15) . . ?
O28 Al1 N1 151.0(2) . . ?
C15 Al1 N1 96.5(2) . . ?
C14 Al1 N1 94.7(2) . . ?
O13 Al1 Al2 39.09(11) . . ?
O28 Al1 Al2 36.59(10) . . ?
C15 Al1 Al2 120.0(2) . . ?
C14 Al1 Al2 107.5(2) . . ?
N1 Al1 Al2 114.88(11) . . ?
O28 Al2 O13 74.36(14) . . ?
O28 Al2 C29 113.7(2) . . ?
O13 Al2 C29 103.2(2) . . ?
O28 Al2 C30 128.4(2) . . ?
O13 Al2 C30 93.5(2) . . ?
C29 Al2 C30 117.9(2) . . ?
O28 Al2 N16 79.12(15) . . ?
O13 Al2 N16 151.33(15) . . ?
C29 Al2 N16 97.2(2) . . ?
C30 Al2 N16 94.5(2) . . ?
O28 Al2 Al1 38.68(10) . . ?
O13 Al2 Al1 36.79(10) . . ?
C29 Al2 Al1 120.0(2) . . ?
C30 Al2 Al1 108.8(2) . . ?
N16 Al2 Al1 114.89(11) . . ?
C10 N1 C9 111.5(4) . . ?
C10 N1 C2 106.9(4) . . ?
C9 N1 C2 114.2(4) . . ?
C10 N1 Al1 100.3(3) . . ?
C9 N1 Al1 106.2(3) . . ?
C2 N1 Al1 116.9(3) . . ?
N1 C2 C3 116.9(4) . . ?
N4 C3 C2 115.0(4) . . ?
C3 N4 C5 113.4(4) . . ?
C3 N4 C41 112.1(4) . . ?
C5 N4 C41 114.8(4) . . ?
N4 C41 C42 110.4(5) . . ?
N4 C41 C43 114.9(5) . . ?
C42 C41 C43 111.6(5) . . ?
N4 C5 C6 114.2(4) . . ?
N7 C6 C5 115.0(4) . . ?
C8 N7 C6 113.5(4) . . ?
C8 N7 C71 113.2(4) . . ?
C6 N7 C71 114.6(4) . . ?
N7 C71 C73 110.0(5) . . ?
N7 C71 C72 114.2(5) . . ?
C73 C71 C72 113.0(6) . . ?
N7 C8 C9 114.0(4) . . ?
N1 C9 C8 118.1(4) . . ?
N1 C10 C11 110.4(4) . . ?
O13 C11 C12 112.2(4) . . ?
O13 C11 C10 106.8(4) . . ?
C12 C11 C10 109.8(4) . . ?
C11 O13 Al1 123.9(3) . . ?
C11 O13 Al2 130.6(3) . . ?
Al1 O13 Al2 104.1(2) . . ?
C25 N16 C24 112.1(4) . . ?
C25 N16 C17 107.2(4) . . ?
C24 N16 C17 112.8(4) . . ?
C25 N16 Al2 99.5(3) . . ?
C24 N16 Al2 107.5(3) . . ?
C17 N16 Al2 117.0(3) . . ?
N16 C17 C18 116.5(4) . . ?
N19 C18 C17 114.6(4) . . ?
C191 N19 C18 113.1(4) . . ?
C191 N19 C20 114.8(4) . . ?
C18 N19 C20 113.5(4) . . ?
N19 C191 C192 110.7(4) . . ?
N19 C191 C193 115.1(4) . . ?
C192 C191 C193 111.1(5) . . ?
N19 C20 C21 115.2(4) . . ?
N22 C21 C20 116.5(4) . . ?
C23 N22 C21 113.0(4) . . ?
C23 N22 C221 113.2(4) . . ?
C21 N22 C221 111.7(4) . . ?
N22 C221 C223 114.0(5) . . ?
N22 C221 C222 110.9(5) . . ?
C223 C221 C222 111.2(5) . . ?
N22 C23 C24 114.6(4) . . ?
N16 C24 C23 119.0(4) . . ?
N16 C25 C26 109.8(4) . . ?
O28 C26 C27 111.5(4) . . ?
O28 C26 C25 106.2(3) . . ?
C27 C26 C25 111.5(4) . . ?
C26 O28 Al2 123.3(3) . . ?
C26 O28 Al1 129.7(3) . . ?
Al2 O28 Al1 104.7(2) . . ?
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 O13 1.849(3) . ?
Al1 O28 1.935(3) . ?
Al1 C15 1.972(5) . ?
Al1 C14 1.977(5) . ?
Al1 N1 2.245(4) . ?
Al1 Al2 2.994(2) . ?
Al2 O28 1.845(3) . ?
Al2 O13 1.946(3) . ?
Al2 C29 1.966(5) . ?
Al2 C30 1.983(5) . ?
Al2 N16 2.265(4) . ?
N1 C10 1.474(6) . ?
N1 C9 1.484(6) . ?
N1 C2 1.490(6) . ?
C2 C3 1.510(7) . ?
C3 N4 1.452(7) . ?
N4 C5 1.466(7) . ?
N4 C41 1.467(7) . ?
C41 C42 1.512(9) . ?
C41 C43 1.530(9) . ?
C5 C6 1.534(8) . ?
C6 N7 1.471(6) . ?
N7 C8 1.451(7) . ?
N7 C71 1.477(7) . ?
C71 C73 1.512(10) . ?
C71 C72 1.519(9) . ?
C8 C9 1.518(7) . ?
C10 C11 1.517(7) . ?
C11 O13 1.412(5) . ?
C11 C12 1.512(7) . ?
N16 C25 1.466(6) . ?
N16 C24 1.477(6) . ?
N16 C17 1.492(6) . ?
C17 C18 1.508(7) . ?
C18 N19 1.461(7) . ?
N19 C191 1.460(6) . ?
N19 C20 1.464(6) . ?
C191 C192 1.507(8) . ?
C191 C193 1.528(7) . ?
C20 C21 1.525(7) . ?
C21 N22 1.463(7) . ?
N22 C23 1.451(7) . ?
N22 C221 1.482(6) . ?
C221 C223 1.516(9) . ?
C221 C222 1.517(8) . ?
C23 C24 1.522(7) . ?
C25 C26 1.513(7) . ?
C26 O28 1.419(6) . ?
C26 C27 1.509(7) . ?
