#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022520.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_7022520
loop_
_publ_author_name
'Hancock, Stuart L.'
'Mahon, Mary F.'
'Jones, Matthew D.'
_publ_section_title
;
 Aluminium salalen complexes based on 1,2-diaminocyclohexane and their
 exploitation for the polymerisation of rac-lactide.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9279
_journal_page_last               9285
_journal_paper_doi               10.1039/c3dt00021d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C39.5 H51 Al N2 O3'
_chemical_formula_weight         628.80
_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                 100.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7960(3)
_cell_length_b                   12.55700(10)
_cell_length_c                   21.7940(2)
_cell_measurement_reflns_used    35162
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     6940.84(12)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55806
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav, Blessing 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+6.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                6084
_reflns_number_total             7910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00021d.txt
_cod_data_source_block           Al(4)OCh2Ph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C39.50 H51 Al N2 O3'
_cod_database_code               7022520
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
Al1 Al 0.662590(17) 0.20464(3) 0.647865(19) 0.01879(10) Uani 1 1 d .
O1 O 0.70440(4) 0.09808(8) 0.63523(5) 0.0248(2) Uani 1 1 d .
N1 N 0.71588(5) 0.31118(9) 0.61646(5) 0.0187(2) Uani 1 1 d .
C1 C 0.75123(6) 0.08782(11) 0.61762(6) 0.0223(3) Uani 1 1 d .
O2 O 0.62630(4) 0.11771(8) 0.69080(4) 0.0217(2) Uani 1 1 d .
N2 N 0.67667(5) 0.30087(9) 0.72011(5) 0.0191(2) Uani 1 1 d .
C2 C 0.76576(6) -0.01164(12) 0.59678(7) 0.0260(3) Uani 1 1 d .
H2 H 0.7419 -0.0698 0.5941 0.031 Uiso 1 1 calc R
O3 O 0.61237(4) 0.24904(8) 0.58950(5) 0.0252(2) Uani 1 1 d .
C3 C 0.81469(7) -0.02577(12) 0.58013(7) 0.0282(3) Uani 1 1 d .
H3 H 0.8240 -0.0935 0.5660 0.034 Uiso 1 1 calc R
C4 C 0.85012(6) 0.05783(12) 0.58384(7) 0.0270(3) Uani 1 1 d .
H4 H 0.8839 0.0477 0.5732 0.032 Uiso 1 1 calc R
C5 C 0.83539(6) 0.15708(12) 0.60346(7) 0.0242(3) Uani 1 1 d .
H5 H 0.8594 0.2149 0.6056 0.029 Uiso 1 1 calc R
C6 C 0.78643(6) 0.17381(11) 0.61997(6) 0.0212(3) Uani 1 1 d .
C7 C 0.77153(6) 0.28140(11) 0.64247(7) 0.0212(3) Uani 1 1 d .
H7A H 0.7765 0.2806 0.6886 0.025 Uiso 1 1 calc R
H7B H 0.7954 0.3361 0.6303 0.025 Uiso 1 1 calc R
C8 C 0.70737(6) 0.31344(12) 0.54730(6) 0.0225(3) Uani 1 1 d .
H8A H 0.6723 0.3426 0.5309 0.034 Uiso 1 1 calc R
H8B H 0.7098 0.2409 0.5315 0.034 Uiso 1 1 calc R
H8C H 0.7343 0.3583 0.5339 0.034 Uiso 1 1 calc R
C9 C 0.70048(6) 0.41576(11) 0.64051(6) 0.0196(3) Uani 1 1 d .
H9 H 0.6631 0.4284 0.6199 0.023 Uiso 1 1 calc R
C10 C 0.73121(6) 0.51485(11) 0.62759(7) 0.0240(3) Uani 1 1 d .
H10A H 0.7321 0.5199 0.5825 0.029 Uiso 1 1 calc R
H10B H 0.7680 0.5105 0.6507 0.029 Uiso 1 1 calc R
C11 C 0.70394(7) 0.61310(12) 0.64869(7) 0.0269(3) Uani 1 1 d .
H11A H 0.7247 0.6775 0.6430 0.032 Uiso 1 1 calc R
H11B H 0.6686 0.6210 0.6223 0.032 Uiso 1 1 calc R
C12 C 0.69826(7) 0.60439(12) 0.71716(7) 0.0274(3) Uani 1 1 d .
H12A H 0.6780 0.6663 0.7281 0.033 Uiso 1 1 calc R
H12B H 0.7337 0.6068 0.7438 0.033 Uiso 1 1 calc R
C13 C 0.67039(6) 0.50162(11) 0.73069(7) 0.0236(3) Uani 1 1 d .
H13A H 0.6696 0.4966 0.7759 0.028 Uiso 1 1 calc R
H13B H 0.6336 0.5018 0.7076 0.028 Uiso 1 1 calc R
C14 C 0.70013(6) 0.40623(11) 0.71040(6) 0.0199(3) Uani 1 1 d .
H14 H 0.7373 0.4078 0.7336 0.024 Uiso 1 1 calc R
C15 C 0.67060(6) 0.27674(11) 0.77629(6) 0.0208(3) Uani 1 1 d .
H15 H 0.6814 0.3284 0.8079 0.025 Uiso 1 1 calc R
C16 C 0.64910(6) 0.17928(11) 0.79488(6) 0.0195(3) Uani 1 1 d .
C17 C 0.64659(6) 0.16534(11) 0.85872(7) 0.0216(3) Uani 1 1 d .
H17 H 0.6596 0.2200 0.8876 0.026 Uiso 1 1 calc R
C18 C 0.62581(6) 0.07451(11) 0.87991(6) 0.0209(3) Uani 1 1 d .
C19 C 0.60900(6) -0.00594(11) 0.83499(7) 0.0212(3) Uani 1 1 d .
H19 H 0.5957 -0.0702 0.8492 0.025 Uiso 1 1 calc R
C20 C 0.61048(5) 0.00204(11) 0.77188(6) 0.0192(3) Uani 1 1 d .
C21 C 0.62894(5) 0.10046(11) 0.75061(6) 0.0191(3) Uani 1 1 d .
C22 C 0.62037(6) 0.05745(12) 0.94825(7) 0.0237(3) Uani 1 1 d .
C23 C 0.56205(7) 0.04307(16) 0.95224(8) 0.0374(4) Uani 1 1 d .
H23A H 0.5423 0.1066 0.9356 0.056 Uiso 1 1 calc R
H23B H 0.5586 0.0328 0.9959 0.056 Uiso 1 1 calc R
H23C H 0.5480 -0.0194 0.9278 0.056 Uiso 1 1 calc R
C24 C 0.64209(8) 0.15221(13) 0.98947(7) 0.0344(4) Uani 1 1 d .
H24A H 0.6794 0.1626 0.9874 0.052 Uiso 1 1 calc R
H24B H 0.6385 0.1380 1.0327 0.052 Uiso 1 1 calc R
H24C H 0.6222 0.2166 0.9746 0.052 Uiso 1 1 calc R
C25 C 0.65115(7) -0.04220(13) 0.97430(7) 0.0304(4) Uani 1 1 d .
H25A H 0.6379 -0.1041 0.9487 0.046 Uiso 1 1 calc R
H25B H 0.6465 -0.0541 1.0174 0.046 Uiso 1 1 calc R
H25C H 0.6887 -0.0321 0.9734 0.046 Uiso 1 1 calc R
C26 C 0.59283(6) -0.08797(11) 0.72493(7) 0.0212(3) Uani 1 1 d .
C27 C 0.54411(6) -0.05331(12) 0.67731(7) 0.0271(3) Uani 1 1 d .
H27A H 0.5157 -0.0333 0.6994 0.041 Uiso 1 1 calc R
H27B H 0.5324 -0.1124 0.6488 0.041 Uiso 1 1 calc R
H27C H 0.5532 0.0079 0.6535 0.041 Uiso 1 1 calc R
C28 C 0.63779(6) -0.11682(12) 0.68986(7) 0.0261(3) Uani 1 1 d .
H28A H 0.6469 -0.0542 0.6671 0.039 Uiso 1 1 calc R
H28B H 0.6262 -0.1746 0.6603 0.039 Uiso 1 1 calc R
H28C H 0.6688 -0.1399 0.7199 0.039 Uiso 1 1 calc R
C29 C 0.57873(6) -0.18995(12) 0.75726(7) 0.0265(3) Uani 1 1 d .
H29A H 0.6095 -0.2140 0.7874 0.040 Uiso 1 1 calc R
H29B H 0.5683 -0.2456 0.7259 0.040 Uiso 1 1 calc R
H29C H 0.5495 -0.1753 0.7791 0.040 Uiso 1 1 calc R
C30 C 0.55926(7) 0.26343(18) 0.59330(8) 0.0422(5) Uani 1 1 d .
H30A H 0.5566 0.3157 0.6266 0.051 Uiso 1 1 calc R
H30B H 0.5445 0.1950 0.6048 0.051 Uiso 1 1 calc R
C31 C 0.52713(6) 0.30238(13) 0.53249(7) 0.0298(3) Uani 1 1 d .
C32 C 0.48059(7) 0.35798(15) 0.53233(9) 0.0403(4) Uani 1 1 d .
H32 H 0.4694 0.3718 0.5707 0.048 Uiso 1 1 calc R
C33 C 0.45027(8) 0.39360(17) 0.47703(10) 0.0476(5) Uani 1 1 d .
H33 H 0.4184 0.4311 0.4777 0.057 Uiso 1 1 calc R
C34 C 0.46628(8) 0.37480(16) 0.42101(9) 0.0447(5) Uani 1 1 d .
H34 H 0.4457 0.3997 0.3831 0.054 Uiso 1 1 calc R
C35 C 0.51251(7) 0.31948(15) 0.42040(8) 0.0392(4) Uani 1 1 d .
H35 H 0.5236 0.3058 0.3819 0.047 Uiso 1 1 calc R
C36 C 0.54277(7) 0.28392(14) 0.47594(8) 0.0336(4) Uani 1 1 d .
H36 H 0.5746 0.2464 0.4751 0.040 Uiso 1 1 calc R
C37 C 0.5000 0.2085(2) 0.7500 0.0684(11) Uani 1 2 d S
H37A H 0.5357 0.1825 0.7495 0.103 Uiso 0.50 1 calc PR
H37B H 0.4760 0.1825 0.7129 0.103 Uiso 0.50 1 calc PR
H37C H 0.4883 0.1825 0.7876 0.103 Uiso 0.50 1 calc PR
C38 C 0.5000 0.3288(2) 0.7500 0.0374(6) Uani 1 2 d S
C39 C 0.53991(7) 0.38574(15) 0.78691(9) 0.0410(4) Uani 1 1 d .
H39 H 0.5676 0.3486 0.8130 0.049 Uiso 1 1 calc R
C40 C 0.54004(7) 0.49574(16) 0.78642(9) 0.0421(4) Uani 1 1 d .
H40 H 0.5681 0.5334 0.8115 0.051 Uiso 1 1 calc R
C41 C 0.5000 0.5509(2) 0.7500 0.0402(6) Uani 1 2 d S
H41 H 0.5000 0.6266 0.7500 0.048 Uiso 1 2 calc SR
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'
O O 0.0106 0.0060 '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_
_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
O3 Al1 O1 121.57(5) . .
O3 Al1 O2 100.71(5) . .
O1 Al1 O2 90.68(5) . .
O3 Al1 N2 113.22(5) . .
O1 Al1 N2 124.07(5) . .
O2 Al1 N2 89.65(5) . .
O3 Al1 N1 90.11(5) . .
O1 Al1 N1 88.71(5) . .
O2 Al1 N1 167.62(5) . .
N2 Al1 N1 80.49(5) . .
C1 O1 Al1 136.39(9) . .
C8 N1 C7 110.15(11) . .
C8 N1 C9 109.88(11) . .
C7 N1 C9 112.71(11) . .
C8 N1 Al1 110.85(9) . .
C7 N1 Al1 110.80(8) . .
C9 N1 Al1 102.23(8) . .
O1 C1 C2 119.13(13) . .
O1 C1 C6 121.75(13) . .
C2 C1 C6 119.12(13) . .
C21 O2 Al1 132.62(9) . .
C15 N2 C14 117.68(12) . .
C15 N2 Al1 125.14(10) . .
C14 N2 Al1 116.99(8) . .
C3 C2 C1 120.55(14) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C30 O3 Al1 127.36(10) . .
C4 C3 C2 120.68(14) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.83(14) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 121.74(14) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 119.04(13) . .
C5 C6 C7 121.06(13) . .
C1 C6 C7 119.86(12) . .
N1 C7 C6 112.65(12) . .
N1 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
N1 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 118.08(11) . .
N1 C9 C14 109.32(11) . .
C10 C9 C14 110.15(11) . .
N1 C9 H9 106.2 . .
C10 C9 H9 106.2 . .
C14 C9 H9 106.2 . .
C9 C10 C11 108.55(12) . .
C9 C10 H10A 110.0 . .
C11 C10 H10A 110.0 . .
C9 C10 H10B 110.0 . .
C11 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
C12 C11 C10 111.48(12) . .
C12 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 112.34(12) . .
C11 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 109.03(12) . .
C14 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
N2 C14 C9 106.74(11) . .
N2 C14 C13 114.65(11) . .
C9 C14 C13 108.72(11) . .
N2 C14 H14 108.9 . .
C9 C14 H14 108.9 . .
C13 C14 H14 108.9 . .
N2 C15 C16 125.86(13) . .
N2 C15 H15 117.1 . .
C16 C15 H15 117.1 . .
C21 C16 C17 120.48(13) . .
C21 C16 C15 121.23(12) . .
C17 C16 C15 118.24(13) . .
C18 C17 C16 121.54(13) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 116.60(13) . .
C17 C18 C22 123.45(13) . .
C19 C18 C22 119.95(13) . .
C20 C19 C18 124.95(13) . .
C20 C19 H19 117.5 . .
C18 C19 H19 117.5 . .
C19 C20 C21 117.04(13) . .
C19 C20 C26 123.29(12) . .
C21 C20 C26 119.66(12) . .
O2 C21 C16 120.60(12) . .
O2 C21 C20 120.31(12) . .
C16 C21 C20 119.09(12) . .
C23 C22 C24 108.38(13) . .
C23 C22 C25 109.25(13) . .
C24 C22 C25 107.88(13) . .
C23 C22 C18 109.61(13) . .
C24 C22 C18 111.80(12) . .
C25 C22 C18 109.86(12) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 C29 111.94(12) . .
C20 C26 C27 110.30(12) . .
C29 C26 C27 108.19(12) . .
C20 C26 C28 110.13(12) . .
C29 C26 C28 107.07(12) . .
C27 C26 C28 109.10(12) . .
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 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O3 C30 C31 112.10(13) . .
O3 C30 H30A 109.2 . .
C31 C30 H30A 109.2 . .
O3 C30 H30B 109.2 . .
C31 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C36 C31 C32 118.32(16) . .
C36 C31 C30 121.63(15) . .
C32 C31 C30 120.05(15) . .
C33 C32 C31 121.00(17) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C34 C33 C32 120.15(18) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 119.53(17) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C34 C35 C36 120.13(17) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 120.88(16) . .
C31 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
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 . .
C39 C38 C39 117.8(2) . 2_656
C39 C38 C37 121.10(12) . .
C39 C38 C37 121.10(12) 2_656 .
C40 C39 C38 120.98(18) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C41 C40 C39 120.49(19) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C40 119.3(2) 2_656 .
C40 C41 H41 120.4 2_656 .
C40 C41 H41 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O3 1.7335(11) .
Al1 O1 1.7714(11) .
Al1 O2 1.8065(10) .
Al1 N2 1.9652(12) .
Al1 N1 2.1192(12) .
O1 C1 1.3389(18) .
N1 C8 1.4832(17) .
N1 C7 1.4915(18) .
N1 C9 1.4943(17) .
C1 C2 1.403(2) .
C1 C6 1.406(2) .
O2 C21 1.3108(16) .
N2 C15 1.2984(18) .
N2 C14 1.4860(17) .
C2 C3 1.387(2) .
C2 H2 0.9500 .
O3 C30 1.3993(19) .
C3 C4 1.385(2) .
C3 H3 0.9500 .
C4 C5 1.393(2) .
C4 H4 0.9500 .
C5 C6 1.391(2) .
C5 H5 0.9500 .
C6 C7 1.5107(19) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.5289(19) .
C9 C14 1.5296(19) .
C9 H9 1.0000 .
C10 C11 1.532(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.530(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.532(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5305(19) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14 1.0000 .
C15 C16 1.4322(19) .
C15 H15 0.9500 .
C16 C21 1.413(2) .
C16 C17 1.4154(19) .
C17 C18 1.376(2) .
C17 H17 0.9500 .
C18 C19 1.418(2) .
C18 C22 1.5363(19) .
C19 C20 1.387(2) .
C19 H19 0.9500 .
C20 C21 1.4317(19) .
C20 C26 1.5368(19) .
C22 C23 1.533(2) .
C22 C24 1.534(2) .
C22 C25 1.534(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C29 1.5370(19) .
C26 C27 1.539(2) .
C26 C28 1.544(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.510(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.385(2) .
C31 C32 1.388(2) .
C32 C33 1.386(3) .
C32 H32 0.9500 .
C33 C34 1.379(3) .
C33 H33 0.9500 .
C34 C35 1.382(3) .
C34 H34 0.9500 .
C35 C36 1.389(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.510(4) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.384(2) .
C38 C39 1.384(2) 2_656
C39 C40 1.381(3) .
C39 H39 0.9500 .
C40 C41 1.370(2) .
C40 H40 0.9500 .
C41 C40 1.370(2) 2_656
C41 H41 0.9500 .
