#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:02:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179500 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/97/4339795.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_4339795
loop_
_publ_author_name
'Su, Weiping'
'Kobayashi, Junji'
'Ellern, Arkady'
'Kawashima, Takayuki'
'Verkade, John G.'
_publ_section_title
;
 Steric stabilization of a monomeric proalumatrane: experimental and
 theoretical studies.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7953
_journal_page_last               7959
_journal_paper_doi               10.1021/ic7010327
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C72 H96 Al2 N2 O6, 2(C7 H8)'
_chemical_formula_sum            'C86 H112 Al2 N2 O6'
_chemical_formula_weight         1323.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.105(5)
_cell_length_b                   12.446(3)
_cell_length_c                   24.267(5)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     7884(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25239
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1238P)²+74.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2753
_reflns_number_gt                2167
_reflns_number_total             3111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010327-file003.cif
_cod_data_source_block           ver103
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4339795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.51283(10) 0.5196(2) 0.19316(11) 0.0192(9) Uani 1 1 d .
C1 C 0.5320(4) 0.4116(7) 0.0918(4) 0.018(2) Uani 1 1 d .
C2 C 0.5090(3) 0.3740(7) 0.0435(4) 0.018(2) Uani 1 1 d .
C3 C 0.4515(3) 0.3633(8) 0.0396(4) 0.033(3) Uani 1 1 d .
H3A H 0.4374 0.4266 0.0210 0.049 Uiso 1 1 calc R
H3B H 0.4370 0.3577 0.0767 0.049 Uiso 1 1 calc R
H3C H 0.4429 0.2987 0.0185 0.049 Uiso 1 1 calc R
C4 C 0.5397(4) 0.3437(7) -0.0002(4) 0.025(3) Uani 1 1 d .
H4 H 0.5237 0.3181 -0.0328 0.030 Uiso 1 1 calc R
C5 C 0.5929(4) 0.3486(7) 0.0011(4) 0.022(3) Uani 1 1 d .
C6 C 0.6256(4) 0.3098(8) -0.0474(4) 0.029(3) Uani 1 1 d .
C7 C 0.6179(4) 0.3835(9) -0.0968(4) 0.042(3) Uani 1 1 d .
H7A H 0.5814 0.3867 -0.1061 0.063 Uiso 1 1 calc R
H7B H 0.6371 0.3555 -0.1284 0.063 Uiso 1 1 calc R
H7C H 0.6302 0.4558 -0.0878 0.063 Uiso 1 1 calc R
C8 C 0.6822(4) 0.3060(9) -0.0335(4) 0.046(3) Uani 1 1 d .
H8A H 0.6939 0.3778 -0.0227 0.069 Uiso 1 1 calc R
H8B H 0.7015 0.2820 -0.0659 0.069 Uiso 1 1 calc R
H8C H 0.6879 0.2557 -0.0031 0.069 Uiso 1 1 calc R
C9 C 0.6081(4) 0.1941(8) -0.0630(4) 0.046(3) Uani 1 1 d .
H9A H 0.6122 0.1465 -0.0311 0.069 Uiso 1 1 calc R
H9B H 0.6291 0.1675 -0.0936 0.069 Uiso 1 1 calc R
H9C H 0.5721 0.1954 -0.0741 0.069 Uiso 1 1 calc R
C10 C 0.6146(4) 0.3918(7) 0.0482(4) 0.021(2) Uani 1 1 d .
H10 H 0.6508 0.3995 0.0500 0.025 Uiso 1 1 calc R
C11 C 0.5853(4) 0.4242(7) 0.0928(4) 0.017(2) Uani 1 1 d .
C12 C 0.6107(3) 0.4696(7) 0.1429(4) 0.020(2) Uani 1 1 d .
H12A H 0.6462 0.4906 0.1334 0.024 Uiso 1 1 calc R
H12B H 0.6125 0.4131 0.1716 0.024 Uiso 1 1 calc R
C13 C 0.5057(4) 0.7443(8) 0.1694(4) 0.018(2) Uani 1 1 d .
C14 C 0.4791(3) 0.8392(9) 0.1805(4) 0.024(3) Uani 1 1 d .
C15 C 0.4277(3) 0.8389(8) 0.2080(4) 0.030(3) Uani 1 1 d .
H15A H 0.4322 0.8361 0.2480 0.044 Uiso 1 1 calc R
H15B H 0.4082 0.7760 0.1958 0.044 Uiso 1 1 calc R
H15C H 0.4091 0.9045 0.1981 0.044 Uiso 1 1 calc R
C16 C 0.5011(4) 0.9363(8) 0.1652(4) 0.031(3) Uani 1 1 d .
H16 H 0.4829 1.0005 0.1732 0.037 Uiso 1 1 calc R
C17 C 0.5478(4) 0.9450(8) 0.1390(4) 0.033(3) Uani 1 1 d .
C18 C 0.5700(4) 1.0546(9) 0.1247(6) 0.058(4) Uani 1 1 d .
C19 C 0.5315(7) 1.1052(13) 0.0795(8) 0.133(7) Uani 1 1 d .
H19A H 0.4986 1.1216 0.0969 0.199 Uiso 1 1 calc R
H19B H 0.5263 1.0534 0.0496 0.199 Uiso 1 1 calc R
H19C H 0.5464 1.1713 0.0645 0.199 Uiso 1 1 calc R
C20 C 0.5687(8) 1.1292(12) 0.1693(7) 0.144(9) Uani 1 1 d .
H20A H 0.5886 1.1007 0.2003 0.215 Uiso 1 1 calc R
H20B H 0.5332 1.1405 0.1809 0.215 Uiso 1 1 calc R
H20C H 0.5835 1.1978 0.1573 0.215 Uiso 1 1 calc R
C21 C 0.6179(6) 1.0485(10) 0.0909(7) 0.106(6) Uani 1 1 d .
H21A H 0.6257 1.1196 0.0757 0.160 Uiso 1 1 calc R
H21B H 0.6129 0.9973 0.0607 0.160 Uiso 1 1 calc R
H21C H 0.6464 1.0245 0.1141 0.160 Uiso 1 1 calc R
C22 C 0.5728(4) 0.8487(9) 0.1262(4) 0.033(3) Uani 1 1 d .
H22 H 0.6048 0.8504 0.1075 0.040 Uiso 1 1 calc R
C23 C 0.5509(3) 0.7492(7) 0.1407(4) 0.019(2) Uani 1 1 d .
C24 C 0.5775(3) 0.6481(7) 0.1213(4) 0.023(3) Uani 1 1 d .
H24A H 0.5576 0.6166 0.0906 0.028 Uiso 1 1 calc R
H24B H 0.6118 0.6672 0.1071 0.028 Uiso 1 1 calc R
C25 C 0.4058(4) 0.4594(8) 0.2277(4) 0.017(2) Uani 1 1 d .
C26 C 0.3900(4) 0.3673(8) 0.1997(4) 0.022(3) Uani 1 1 d .
C27 C 0.4266(4) 0.2760(8) 0.1883(4) 0.031(3) Uani 1 1 d .
H27A H 0.4074 0.2139 0.1745 0.046 Uiso 1 1 calc R
H27B H 0.4443 0.2562 0.2225 0.046 Uiso 1 1 calc R
H27C H 0.4517 0.2986 0.1607 0.046 Uiso 1 1 calc R
C28 C 0.3382(4) 0.3591(8) 0.1863(4) 0.031(3) Uani 1 1 d .
H28 H 0.3274 0.2987 0.1654 0.037 Uiso 1 1 calc R
C29 C 0.3018(4) 0.4338(8) 0.2015(4) 0.025(3) Uani 1 1 d .
C30 C 0.2457(4) 0.4233(8) 0.1832(5) 0.044(3) Uani 1 1 d .
C31 C 0.2433(5) 0.4526(13) 0.1225(6) 0.103(6) Uani 1 1 d .
H31A H 0.2645 0.4023 0.1012 0.155 Uiso 1 1 calc R
H31B H 0.2562 0.5258 0.1173 0.155 Uiso 1 1 calc R
H31C H 0.2078 0.4485 0.1097 0.155 Uiso 1 1 calc R
C32 C 0.2274(4) 0.3096(9) 0.1904(6) 0.066(4) Uani 1 1 d .
H32A H 0.2332 0.2867 0.2285 0.099 Uiso 1 1 calc R
H32B H 0.2462 0.2622 0.1653 0.099 Uiso 1 1 calc R
H32C H 0.1907 0.3058 0.1821 0.099 Uiso 1 1 calc R
C33 C 0.2107(4) 0.4990(12) 0.2147(7) 0.105(6) Uani 1 1 d .
H33A H 0.1762 0.4964 0.1988 0.157 Uiso 1 1 calc R
H33B H 0.2241 0.5725 0.2121 0.157 Uiso 1 1 calc R
H33C H 0.2093 0.4771 0.2534 0.157 Uiso 1 1 calc R
C34 C 0.3192(4) 0.5186(8) 0.2335(4) 0.023(3) Uani 1 1 d .
H34 H 0.2950 0.5692 0.2469 0.028 Uiso 1 1 calc R
C35 C 0.3702(4) 0.5324(7) 0.2468(3) 0.016(2) Uani 1 1 d .
C36 C 0.3867(3) 0.6151(7) 0.2875(4) 0.022(3) Uani 1 1 d .
H36A H 0.3562 0.6519 0.3026 0.027 Uiso 1 1 calc R
H36B H 0.4082 0.6695 0.2687 0.027 Uiso 1 1 calc R
C37 C 0.7163(6) 0.8382(9) 0.0717(6) 0.120(6) Uiso 1 1 d GD
H37 H 0.7095 0.9120 0.0648 0.145 Uiso 1 1 calc R
C38 C 0.7428(6) 0.8064(12) 0.1185(6) 0.203(11) Uiso 1 1 d G
H38 H 0.7542 0.8586 0.1444 0.243 Uiso 1 1 calc R
C39 C 0.7528(7) 0.6981(14) 0.1276(6) 0.263(15) Uiso 1 1 d G
H39 H 0.7710 0.6763 0.1597 0.316 Uiso 1 1 calc R
C40 C 0.7363(6) 0.6217(10) 0.0898(7) 0.144(7) Uiso 1 1 d G
H40 H 0.7431 0.5477 0.0960 0.173 Uiso 1 1 calc R
C41 C 0.7097(7) 0.6536(10) 0.0430(7) 0.198(11) Uiso 1 1 d GD
H41 H 0.6987 0.6013 0.0170 0.238 Uiso 1 1 calc R
C42 C 0.6994(10) 0.758(2) 0.0344(8) 0.200(11) Uiso 1 1 d GD
C43 C 0.6717(12) 0.7962(19) -0.0169(9) 0.299(19) Uiso 1 1 d D
H43A H 0.6350 0.8020 -0.0093 0.449 Uiso 1 1 calc R
H43B H 0.6773 0.7448 -0.0470 0.449 Uiso 1 1 calc R
H43C H 0.6851 0.8667 -0.0277 0.449 Uiso 1 1 calc R
N1 N 0.5833(3) 0.5651(6) 0.1660(3) 0.020(2) Uani 1 1 d .
O1 O 0.5032(2) 0.4354(5) 0.1370(2) 0.0227(16) Uani 1 1 d .
O2 O 0.4576(2) 0.4748(4) 0.2406(2) 0.0196(17) Uani 1 1 d .
O3 O 0.4862(2) 0.6484(5) 0.1868(2) 0.0204(16) Uani 1 1 d .
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
O1 Al1 O3 115.1(3) . .
O1 Al1 O2 123.6(3) . 3_655
O3 Al1 O2 120.9(3) . 3_655
O1 Al1 O2 100.7(3) . .
O3 Al1 O2 91.2(3) . .
O2 Al1 O2 73.1(3) 3_655 .
O1 Al1 N1 92.5(3) . .
O3 Al1 N1 94.3(3) . .
O2 Al1 N1 89.3(3) 3_655 .
O2 Al1 N1 161.9(3) . .
O1 Al1 Al1 136.7(2) . 3_655
O3 Al1 Al1 89.6(2) . 3_655
O2 Al1 Al1 42.41(18) 3_655 3_655
O2 Al1 Al1 40.79(18) . 3_655
N1 Al1 Al1 121.9(2) . 3_655
O1 C1 C2 120.8(8) . .
O1 C1 C11 120.6(9) . .
C2 C1 C11 118.6(8) . .
C4 C2 C1 119.1(8) . .
C4 C2 C3 120.2(9) . .
C1 C2 C3 120.6(8) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 C5 123.3(9) . .
C2 C4 H4 118.3 . .
C5 C4 H4 118.3 . .
C4 C5 C10 116.4(8) . .
C4 C5 C6 121.8(9) . .
C10 C5 C6 121.8(9) . .
C8 C6 C7 108.8(8) . .
C8 C6 C5 112.6(8) . .
C7 C6 C5 109.9(8) . .
C8 C6 C9 108.1(8) . .
C7 C6 C9 109.0(8) . .
C5 C6 C9 108.3(8) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C5 122.1(9) . .
C11 C10 H10 118.9 . .
C5 C10 H10 119.0 . .
C10 C11 C1 120.2(8) . .
C10 C11 C12 120.1(8) . .
C1 C11 C12 119.8(8) . .
C11 C12 N1 113.2(7) . .
C11 C12 H12A 108.9 . .
N1 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
N1 C12 H12B 108.9 . .
H12A C12 H12B 107.8 . .
C23 C13 O3 121.0(8) . .
C23 C13 C14 119.2(9) . .
O3 C13 C14 119.8(8) . .
C16 C14 C13 118.7(8) . .
C16 C14 C15 119.4(9) . .
C13 C14 C15 121.9(9) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C14 123.8(9) . .
C17 C16 H16 118.1 . .
C14 C16 H16 118.1 . .
C16 C17 C22 116.6(9) . .
C16 C17 C18 120.8(10) . .
C22 C17 C18 122.6(9) . .
C20 C18 C17 113.7(11) . .
C20 C18 C21 117.9(12) . .
C17 C18 C21 113.4(10) . .
C20 C18 C19 104.3(13) . .
C17 C18 C19 105.5(11) . .
C21 C18 C19 99.6(12) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 C23 120.5(9) . .
C17 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C13 C23 C22 121.0(9) . .
C13 C23 C24 121.1(9) . .
C22 C23 C24 117.9(8) . .
N1 C24 C23 113.2(7) . .
N1 C24 H24A 108.9 . .
C23 C24 H24A 108.9 . .
N1 C24 H24B 108.9 . .
C23 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
C35 C25 C26 120.4(8) . .
C35 C25 O2 119.0(8) . .
C26 C25 O2 120.4(8) . .
C28 C26 C25 117.5(9) . .
C28 C26 C27 121.0(9) . .
C25 C26 C27 121.4(9) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C26 123.7(9) . .
C29 C28 H28 118.1 . .
C26 C28 H28 118.1 . .
C34 C29 C28 115.9(8) . .
C34 C29 C30 122.6(9) . .
C28 C29 C30 121.5(9) . .
C32 C30 C31 109.0(10) . .
C32 C30 C33 109.5(10) . .
C31 C30 C33 108.3(12) . .
C32 C30 C29 110.5(9) . .
C31 C30 C29 107.4(9) . .
C33 C30 C29 112.0(9) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 C35 122.7(9) . .
C29 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C25 C35 C34 119.3(8) . .
C25 C35 C36 118.8(8) . .
C34 C35 C36 121.3(9) . .
C35 C36 N1 111.2(7) . 3_655
C35 C36 H36A 109.4 . .
N1 C36 H36A 109.4 3_655 .
C35 C36 H36B 109.4 . .
N1 C36 H36B 109.4 3_655 .
H36A C36 H36B 108.0 . .
C38 C37 C42 118.3(5) . .
C38 C37 H37 120.8 . .
C42 C37 H37 120.9 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.2(7) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C37 121.5(4) . .
C41 C42 C43 121.9(17) . .
C37 C42 C43 116.5(16) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.4 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C12 N1 C24 108.9(6) . .
C12 N1 C36 111.1(6) . 3_655
C24 N1 C36 107.9(7) . 3_655
C12 N1 Al1 109.4(5) . .
C24 N1 Al1 109.4(5) . .
C36 N1 Al1 110.0(5) 3_655 .
C1 O1 Al1 133.1(6) . .
C25 O2 Al1 129.2(5) . 3_655
C25 O2 Al1 128.9(5) . .
Al1 O2 Al1 96.8(3) 3_655 .
C13 O3 Al1 132.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.738(7) .
Al1 O3 1.753(6) .
Al1 O2 1.868(6) 3_655
Al1 O2 1.928(6) .
Al1 N1 2.035(7) .
Al1 Al1 2.839(5) 3_655
C1 O1 1.362(10) .
C1 C2 1.397(12) .
C1 C11 1.402(12) .
C2 C4 1.382(12) .
C2 C3 1.511(12) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.389(13) .
C4 H4 0.9500 .
C5 C10 1.386(12) .
C5 C6 1.532(13) .
C6 C8 1.515(13) .
C6 C7 1.524(13) .
C6 C9 1.558(14) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.385(12) .
C10 H10 0.9500 .
C11 C12 1.495(12) .
C12 N1 1.496(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C23 1.373(12) .
C13 O3 1.364(10) .
C13 C14 1.395(13) .
C14 C16 1.388(13) .
C14 C15 1.499(12) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.379(13) .
C16 H16 0.9500 .
C17 C22 1.400(13) .
C17 C18 1.522(15) .
C18 C20 1.427(18) .
C18 C21 1.497(17) .
C18 C19 1.62(2) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.408(13) .
C22 H22 0.9500 .
C23 C24 1.511(12) .
C24 N1 1.505(11) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C35 1.379(12) .
C25 C26 1.394(12) .
C25 O2 1.402(10) .
C26 C28 1.394(13) .
C26 C27 1.510(13) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.380(13) .
C28 H28 0.9500 .
C29 C34 1.387(13) .
C29 C30 1.535(14) .
C30 C32 1.505(15) .
C30 C31 1.519(16) .
C30 C33 1.520(16) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.380(12) .
C34 H34 0.9500 .
C35 C36 1.490(12) .
C36 N1 1.509(11) 3_655
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.3900 .
C37 C42 1.42(3) .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.34(2) .
C41 H41 0.9500 .
C42 C43 1.518(3) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 C36 1.508(11) 3_655
O2 Al1 1.868(6) 3_655
