#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:02:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179500 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/97/4339793.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_4339793
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.023(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.550(10)
_cell_length_b                   12.363(4)
_cell_length_c                   26.166(8)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.60
_cell_volume                     7944(5)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_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  0.1288
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35099
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_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          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                4313
_reflns_number_total             9377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010327-file002.cif
_cod_data_source_block           ver114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               4339793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al Al 0.47738(4) 0.31641(8) 0.19363(3) 0.0246(3) Uani 1 1 d .
C1 C 0.44544(14) 0.2084(3) 0.09496(11) 0.0281(8) Uani 1 1 d .
C2 C 0.46627(14) 0.1737(3) 0.05327(12) 0.0333(8) Uani 1 1 d .
C3 C 0.52607(16) 0.1624(4) 0.06078(15) 0.0512(11) Uani 1 1 d .
H3A H 0.5372 0.0900 0.0720 0.077 Uiso 1 1 calc R
H3B H 0.5452 0.2126 0.0874 0.077 Uiso 1 1 calc R
H3C H 0.5343 0.1772 0.0278 0.077 Uiso 1 1 calc R
C4 C 0.42861(16) 0.1513(3) 0.00441(13) 0.0394(9) Uani 1 1 d .
H4 H 0.4420 0.1279 -0.0234 0.047 Uiso 1 1 calc R
C5 C 0.37331(16) 0.1616(3) -0.00519(13) 0.0394(9) Uani 1 1 d .
C6 C 0.33227(17) 0.1358(4) -0.05891(14) 0.0607(13) Uani 1 1 d D
C7 C 0.3598(2) 0.1059(5) -0.10074(16) 0.091(2) Uani 1 1 d D
H7A H 0.3804 0.0407 -0.0905 0.137 Uiso 1 1 calc R
H7B H 0.3838 0.1633 -0.1045 0.137 Uiso 1 1 calc R
H7C H 0.3328 0.0947 -0.1340 0.137 Uiso 1 1 calc R
C8 C 0.2917(3) 0.0531(7) -0.0519(2) 0.162(4) Uani 1 1 d D
H8A H 0.2625 0.0479 -0.0840 0.242 Uiso 1 1 calc R
H8B H 0.2773 0.0747 -0.0232 0.242 Uiso 1 1 calc R
H8C H 0.3093 -0.0159 -0.0439 0.242 Uiso 1 1 calc R
C9 C 0.2992(2) 0.2369(5) -0.08037(19) 0.116(3) Uani 1 1 d D
H9A H 0.2726 0.2199 -0.1132 0.174 Uiso 1 1 calc R
H9B H 0.3230 0.2924 -0.0864 0.174 Uiso 1 1 calc R
H9C H 0.2810 0.2618 -0.0550 0.174 Uiso 1 1 calc R
C10 C 0.35425(15) 0.1984(3) 0.03651(12) 0.0335(8) Uani 1 1 d .
H10 H 0.3170 0.2081 0.0312 0.040 Uiso 1 1 calc R
C11 C 0.38996(14) 0.2209(3) 0.08616(11) 0.0271(8) Uani 1 1 d .
C12 C 0.36779(13) 0.2605(3) 0.13079(12) 0.0270(7) Uani 1 1 d .
H12A H 0.3296 0.2790 0.1166 0.032 Uiso 1 1 calc R
H12B H 0.3704 0.2030 0.1566 0.032 Uiso 1 1 calc R
C13 C 0.47750(13) 0.5431(3) 0.17174(12) 0.0287(8) Uani 1 1 d .
C14 C 0.50642(14) 0.6406(3) 0.18456(14) 0.0359(9) Uani 1 1 d .
C15 C 0.56530(15) 0.6409(3) 0.21551(16) 0.0488(11) Uani 1 1 d .
H15A H 0.5817 0.7078 0.2096 0.073 Uiso 1 1 calc R
H15B H 0.5836 0.5817 0.2040 0.073 Uiso 1 1 calc R
H15C H 0.5682 0.6331 0.2527 0.073 Uiso 1 1 calc R
C16 C 0.47997(15) 0.7363(3) 0.16648(14) 0.0401(9) Uani 1 1 d .
H16 H 0.4992 0.8006 0.1754 0.048 Uiso 1 1 calc R
C17 C 0.42617(15) 0.7421(3) 0.13569(14) 0.0365(9) Uani 1 1 d .
C18 C 0.40022(17) 0.8521(3) 0.11545(16) 0.0451(10) Uani 1 1 d .
C19 C 0.33966(19) 0.8420(3) 0.0874(2) 0.0748(16) Uani 1 1 d .
H19A H 0.3348 0.7984 0.0560 0.112 Uiso 1 1 calc R
H19B H 0.3246 0.9126 0.0776 0.112 Uiso 1 1 calc R
H19C H 0.3215 0.8085 0.1109 0.112 Uiso 1 1 calc R
C20 C 0.4296(2) 0.8990(4) 0.0774(2) 0.0825(17) Uani 1 1 d .
H20A H 0.4233 0.8539 0.0465 0.124 Uiso 1 1 calc R
H20B H 0.4680 0.9022 0.0947 0.124 Uiso 1 1 calc R
H20C H 0.4162 0.9705 0.0671 0.124 Uiso 1 1 calc R
C21 C 0.4068(2) 0.9301(4) 0.1620(2) 0.0742(15) Uani 1 1 d .
H21A H 0.3900 0.9980 0.1492 0.111 Uiso 1 1 calc R
H21B H 0.4448 0.9412 0.1790 0.111 Uiso 1 1 calc R
H21C H 0.3896 0.9000 0.1872 0.111 Uiso 1 1 calc R
C22 C 0.39923(14) 0.6443(3) 0.12233(13) 0.0326(8) Uani 1 1 d .
H22 H 0.3631 0.6446 0.1019 0.039 Uiso 1 1 calc R
C23 C 0.42440(13) 0.5463(3) 0.13851(12) 0.0275(8) Uani 1 1 d .
C24 C 0.39639(13) 0.4432(3) 0.11678(12) 0.0276(8) Uani 1 1 d .
H24A H 0.4130 0.4148 0.0904 0.033 Uiso 1 1 calc R
H24B H 0.3586 0.4589 0.0989 0.033 Uiso 1 1 calc R
C25 C 0.37184(13) 0.4031(3) 0.19794(12) 0.0257(7) Uani 1 1 d .
H25A H 0.3949 0.4588 0.2187 0.031 Uiso 1 1 calc R
H25B H 0.3373 0.4360 0.1795 0.031 Uiso 1 1 calc R
C26 C 0.36235(13) 0.3160(2) 0.23434(11) 0.0240(7) Uani 1 1 d .
C27 C 0.31080(13) 0.2944(3) 0.23855(12) 0.0276(8) Uani 1 1 d .
H27 H 0.2825 0.3411 0.2226 0.033 Uiso 1 1 calc R
C28 C 0.30007(13) 0.2046(3) 0.26597(12) 0.0299(8) Uani 1 1 d .
C29 C 0.24268(15) 0.1796(3) 0.27025(15) 0.0410(9) Uani 1 1 d .
C30 C 0.21725(18) 0.0941(4) 0.2288(2) 0.0770(16) Uani 1 1 d .
H30A H 0.1819 0.0748 0.2321 0.116 Uiso 1 1 calc R
H30B H 0.2401 0.0311 0.2343 0.116 Uiso 1 1 calc R
H30C H 0.2137 0.1225 0.1938 0.116 Uiso 1 1 calc R
C31 C 0.24536(19) 0.1349(5) 0.3258(2) 0.0771(16) Uani 1 1 d .
H31A H 0.2652 0.1844 0.3524 0.116 Uiso 1 1 calc R
H31B H 0.2634 0.0660 0.3305 0.116 Uiso 1 1 calc R
H31C H 0.2091 0.1264 0.3292 0.116 Uiso 1 1 calc R
C32 C 0.20653(16) 0.2790(3) 0.26159(19) 0.0581(12) Uani 1 1 d .
H32A H 0.2230 0.3335 0.2871 0.087 Uiso 1 1 calc R
H32B H 0.1716 0.2601 0.2659 0.087 Uiso 1 1 calc R
H32C H 0.2021 0.3063 0.2263 0.087 Uiso 1 1 calc R
C33 C 0.59471(12) 0.2478(2) 0.24179(11) 0.0238(7) Uani 1 1 d .
C34 C 0.60403(13) 0.1509(3) 0.21882(12) 0.0265(7) Uani 1 1 d .
C35 C 0.65676(15) 0.1338(3) 0.21511(13) 0.0330(8) Uani 1 1 d .
C36 C 0.56210(14) 0.0629(3) 0.20340(13) 0.0344(8) Uani 1 1 d .
H36A H 0.5421 0.0582 0.2295 0.052 Uiso 1 1 calc R
H36B H 0.5799 -0.0048 0.2016 0.052 Uiso 1 1 calc R
H36C H 0.5375 0.0791 0.1693 0.052 Uiso 1 1 calc R
C37 C 0.4711(3) 0.4028(6) 0.9464(3) 0.129(3) Uani 1 1 d .
H37A H 0.4840 0.3841 0.9834 0.193 Uiso 1 1 calc R
H37B H 0.4992 0.4406 0.9358 0.193 Uiso 1 1 calc R
H37C H 0.4617 0.3381 0.9256 0.193 Uiso 1 1 calc R
C38 C 0.4224(3) 0.4733(5) 0.9378(2) 0.0866(18) Uani 1 1 d .
C39 C 0.4092(3) 0.5485(5) 0.8969(2) 0.093(2) Uani 1 1 d .
H39 H 0.4312 0.5554 0.8740 0.112 Uiso 1 1 calc R
C40 C 0.3646(3) 0.6118(7) 0.8901(3) 0.113(2) Uani 1 1 d .
H40 H 0.3557 0.6606 0.8620 0.135 Uiso 1 1 calc R
C41 C 0.3327(3) 0.6054(8) 0.9236(3) 0.138(3) Uani 1 1 d .
H41 H 0.3033 0.6521 0.9196 0.165 Uiso 1 1 calc R
C42 C 0.3438(4) 0.5300(9) 0.9635(3) 0.151(3) Uani 1 1 d .
H42 H 0.3211 0.5230 0.9857 0.182 Uiso 1 1 calc R
C43 C 0.3884(4) 0.4654(7) 0.9705(2) 0.118(3) Uani 1 1 d .
H43 H 0.3962 0.4148 0.9978 0.142 Uiso 1 1 calc R
H35A H 0.6643(12) 0.072(3) 0.2002(13) 0.026(9) Uiso 1 1 d .
N4 N 0.39843(10) 0.3577(2) 0.15801(9) 0.0240(6) Uani 1 1 d .
O1 O 0.54307(8) 0.27305(17) 0.24650(8) 0.0256(5) Uani 1 1 d .
O2 O 0.48087(9) 0.22872(18) 0.14318(8) 0.0323(6) Uani 1 1 d .
O3 O 0.50220(9) 0.44737(18) 0.18984(9) 0.0328(6) 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
O2 Al O3 116.13(12) . .
O2 Al O1 123.18(12) . 2_655
O3 Al O1 120.26(11) . 2_655
O2 Al O1 98.91(10) . .
O3 Al O1 92.32(10) . .
O1 Al O1 73.01(11) 2_655 .
O2 Al N4 93.49(11) . .
O3 Al N4 94.06(11) . .
O1 Al N4 89.12(10) 2_655 .
O1 Al N4 161.85(11) . .
O2 Al Al 134.19(8) . 2_655
O3 Al Al 90.51(8) . 2_655
O1 Al Al 42.14(7) 2_655 2_655
O1 Al Al 40.25(7) . 2_655
N4 Al Al 122.64(9) . 2_655
O2 C1 C11 121.6(3) . .
O2 C1 C2 118.6(3) . .
C11 C1 C2 119.7(3) . .
C4 C2 C1 117.2(3) . .
C4 C2 C3 121.5(3) . .
C1 C2 C3 121.3(3) . .
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 . .
C5 C4 C2 124.3(3) . .
C5 C4 H4 117.9 . .
C2 C4 H4 117.9 . .
C4 C5 C10 117.0(3) . .
C4 C5 C6 123.8(3) . .
C10 C5 C6 119.2(3) . .
C8 C6 C7 113.6(5) . .
C8 C6 C5 110.4(3) . .
C7 C6 C5 112.3(3) . .
C8 C6 C9 105.7(5) . .
C7 C6 C9 104.9(4) . .
C5 C6 C9 109.6(3) . .
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 . .
C5 C10 C11 121.1(3) . .
C5 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C1 C11 C10 120.7(3) . .
C1 C11 C12 119.6(3) . .
C10 C11 C12 119.7(3) . .
N4 C12 C11 111.6(3) . .
N4 C12 H12A 109.3 . .
C11 C12 H12A 109.3 . .
N4 C12 H12B 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
O3 C13 C23 121.2(3) . .
O3 C13 C14 120.0(3) . .
C23 C13 C14 118.7(3) . .
C16 C14 C13 118.6(3) . .
C16 C14 C15 120.5(3) . .
C13 C14 C15 120.9(3) . .
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 . .
C14 C16 C17 123.8(3) . .
C14 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C22 C17 C16 116.3(3) . .
C22 C17 C18 123.1(3) . .
C16 C17 C18 120.5(3) . .
C20 C18 C19 109.7(4) . .
C20 C18 C21 108.5(4) . .
C19 C18 C21 108.0(4) . .
C20 C18 C17 108.6(3) . .
C19 C18 C17 112.1(3) . .
C21 C18 C17 109.9(3) . .
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 . .
C23 C22 C17 122.0(3) . .
C23 C22 H22 119.0 . .
C17 C22 H22 119.0 . .
C22 C23 C13 120.4(3) . .
C22 C23 C24 119.8(3) . .
C13 C23 C24 119.6(3) . .
C23 C24 N4 114.1(2) . .
C23 C24 H24A 108.7 . .
N4 C24 H24A 108.7 . .
C23 C24 H24B 108.7 . .
N4 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C26 C25 N4 110.9(2) . .
C26 C25 H25A 109.5 . .
N4 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
N4 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C27 C26 C33 120.1(3) . 2_655
C27 C26 C25 121.0(3) . .
C33 C26 C25 118.4(3) 2_655 .
C26 C27 C28 121.7(3) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C35 C28 C27 115.9(3) 2_655 .
C35 C28 C29 121.9(3) 2_655 .
C27 C28 C29 121.9(3) . .
C32 C29 C30 109.5(3) . .
C32 C29 C28 112.4(3) . .
C30 C29 C28 108.4(3) . .
C32 C29 C31 107.4(4) . .
C30 C29 C31 108.8(4) . .
C28 C29 C31 110.3(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 C34 120.6(3) 2_655 .
C26 C33 O1 118.3(3) 2_655 .
C34 C33 O1 120.7(3) . .
C33 C34 C35 116.4(3) . .
C33 C34 C36 123.1(3) . .
C35 C34 C36 120.2(3) . .
C28 C35 C34 124.6(3) 2_655 .
C28 C35 H35A 116(2) 2_655 .
C34 C35 H35A 119(2) . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 117.8(7) . .
C43 C38 C37 120.6(6) . .
C39 C38 C37 121.6(6) . .
C40 C39 C38 120.3(7) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 121.1(7) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C40 C41 C42 120.0(9) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 119.3(9) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C38 121.5(7) . .
C42 C43 H43 119.3 . .
C38 C43 H43 119.3 . .
C24 N4 C12 108.2(2) . .
C24 N4 C25 107.7(2) . .
C12 N4 C25 110.6(2) . .
C24 N4 Al 109.78(19) . .
C12 N4 Al 109.71(19) . .
C25 N4 Al 110.82(18) . .
C33 O1 Al 129.13(17) . 2_655
C33 O1 Al 130.91(18) . .
Al O1 Al 97.61(11) 2_655 .
C1 O2 Al 131.6(2) . .
C13 O3 Al 133.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al O2 1.729(2) .
Al O3 1.752(2) .
Al O1 1.862(2) 2_655
Al O1 1.933(2) .
Al N4 2.040(3) .
Al Al 2.8556(19) 2_655
C1 O2 1.358(3) .
C1 C11 1.381(5) .
C1 C2 1.406(5) .
C2 C4 1.399(4) .
C2 C3 1.492(5) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.371(5) .
C4 H4 0.9300 .
C5 C10 1.389(5) .
C5 C6 1.537(5) .
C6 C8 1.503(5) .
C6 C7 1.502(5) .
C6 C9 1.527(5) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.394(4) .
C10 H10 0.9300 .
C11 C12 1.513(4) .
C12 N4 1.501(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O3 1.363(4) .
C13 C23 1.395(4) .
C13 C14 1.406(5) .
C14 C16 1.379(5) .
C14 C15 1.499(5) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.390(5) .
C16 H16 0.9300 .
C17 C22 1.388(5) .
C17 C18 1.542(5) .
C18 C20 1.517(6) .
C18 C19 1.524(6) .
C18 C21 1.526(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.382(4) .
C22 H22 0.9300 .
C23 C24 1.496(4) .
C24 N4 1.501(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.501(4) .
C25 N4 1.503(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.378(5) .
C26 C33 1.387(4) 2_655
C27 C28 1.389(4) .
C27 H27 0.9300 .
C28 C35 1.388(5) 2_655
C28 C29 1.533(5) .
C29 C32 1.517(5) .
C29 C30 1.526(6) .
C29 C31 1.538(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C26 1.387(4) 2_655
C33 C34 1.390(4) .
C33 O1 1.394(4) .
C34 C35 1.393(5) .
C34 C36 1.502(4) .
C35 C28 1.388(5) 2_655
C35 H35A 0.90(3) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.486(9) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C43 1.378(9) .
C38 C39 1.387(8) .
C39 C40 1.355(9) .
C39 H39 0.9300 .
C40 C41 1.355(10) .
C40 H40 0.9300 .
C41 C42 1.369(10) .
C41 H41 0.9300 .
C42 C43 1.364(10) .
C42 H42 0.9300 .
C43 H43 0.9300 .
O1 Al 1.861(2) 2_655
