#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013385.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_7013385
loop_
_publ_author_name
'Chen, Chi-Tien'
'Huang, Chi-An'
'Huang, Bor-Hunn'
_publ_section_title
;
 Aluminium metal complexes supported by amine bis-phenolate ligands as
 catalysts for ring-opening polymerization of ?-caprolactone
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3799
_journal_paper_doi               10.1039/b307365c
_journal_year                    2003
_chemical_formula_sum            'C41 H61 Al N2 O3'
_chemical_formula_weight         656.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.582(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9123(19)
_cell_length_b                   11.7193(12)
_cell_length_c                   18.5419(17)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.726
_cell_measurement_theta_min      2.602
_cell_volume                     3965.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22096
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.3018
_reflns_number_gt                3516
_reflns_number_total             7801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307365c.txt
_cod_data_source_block           compound_4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.31419(7) 0.75272(12) 0.38593(8) 0.0496(4) Uani 1 1 d . . .
O1 O 0.22946(16) 0.8009(3) 0.38126(17) 0.0592(8) Uani 1 1 d . . .
O2 O 0.34056(16) 0.6077(2) 0.39325(17) 0.0537(8) Uani 1 1 d . . .
O3 O 0.36729(18) 0.7917(3) 0.48289(18) 0.0667(9) Uani 1 1 d . . .
N1 N 0.26373(18) 0.7337(3) 0.2580(2) 0.0458(9) Uani 1 1 d . . .
N2 N 0.3770(2) 0.8684(3) 0.3529(2) 0.0625(11) Uani 1 1 d . . .
C1 C 0.1634(2) 0.8343(4) 0.3278(2) 0.0477(10) Uani 1 1 d . . .
C2 C 0.1155(2) 0.8999(4) 0.3496(3) 0.0505(11) Uani 1 1 d . . .
C3 C 0.0497(2) 0.9341(4) 0.2902(3) 0.0524(11) Uani 1 1 d . . .
H3A H 0.0186 0.9793 0.3043 0.063 Uiso 1 1 calc R . .
C4 C 0.0273(2) 0.9057(4) 0.2114(3) 0.0508(11) Uani 1 1 d . . .
C5 C 0.0741(2) 0.8362(4) 0.1925(3) 0.0529(11) Uani 1 1 d . . .
H5A H 0.0609 0.8146 0.1403 0.064 Uiso 1 1 calc R . .
C6 C 0.1404(2) 0.7979(4) 0.2495(2) 0.0488(11) Uani 1 1 d . . .
C7 C 0.1841(2) 0.7089(4) 0.2293(3) 0.0524(11) Uani 1 1 d . . .
H7A H 0.1778 0.6365 0.2512 0.063 Uiso 1 1 calc R . .
H7B H 0.1644 0.7005 0.1725 0.063 Uiso 1 1 calc R . .
C8 C 0.2986(2) 0.6354(4) 0.2345(3) 0.0538(12) Uani 1 1 d . . .
H8A H 0.3510 0.6488 0.2532 0.065 Uiso 1 1 calc R . .
H8B H 0.2789 0.6305 0.1776 0.065 Uiso 1 1 calc R . .
C9 C 0.2857(2) 0.5242(4) 0.2675(2) 0.0452(10) Uani 1 1 d . . .
C10 C 0.2484(2) 0.4347(4) 0.2191(3) 0.0539(11) Uani 1 1 d . . .
H10A H 0.2313 0.4435 0.1648 0.065 Uiso 1 1 calc R . .
C11 C 0.2358(2) 0.3319(4) 0.2496(3) 0.0506(11) Uani 1 1 d . . .
C12 C 0.2666(2) 0.3241(4) 0.3308(3) 0.0515(11) Uani 1 1 d . . .
H12A H 0.2620 0.2547 0.3527 0.062 Uiso 1 1 calc R . .
C13 C 0.3039(2) 0.4107(4) 0.3827(2) 0.0473(10) Uani 1 1 d . . .
C14 C 0.3102(2) 0.5152(4) 0.3485(2) 0.0471(10) Uani 1 1 d . . .
C15 C 0.1350(3) 0.9331(5) 0.4357(3) 0.0630(13) Uani 1 1 d . . .
C16 C 0.1505(4) 0.8253(5) 0.4863(3) 0.0906(19) Uani 1 1 d . . .
H16A H 0.1900 0.7838 0.4815 0.136 Uiso 1 1 calc R . .
H16B H 0.1074 0.7783 0.4689 0.136 Uiso 1 1 calc R . .
H16C H 0.1638 0.8462 0.5403 0.136 Uiso 1 1 calc R . .
C17 C 0.0720(3) 0.9961(6) 0.4477(3) 0.096(2) Uani 1 1 d . . .
H17A H 0.0606 1.0652 0.4173 0.144 Uiso 1 1 calc R . .
H17B H 0.0869 1.0144 0.5024 0.144 Uiso 1 1 calc R . .
H17C H 0.0295 0.9481 0.4308 0.144 Uiso 1 1 calc R . .
C18 C 0.2010(3) 1.0124(5) 0.4639(3) 0.0885(18) Uani 1 1 d . . .
H18A H 0.2415 0.9754 0.4580 0.133 Uiso 1 1 calc R . .
H18B H 0.2142 1.0307 0.5184 0.133 Uiso 1 1 calc R . .
H18C H 0.1890 1.0812 0.4333 0.133 Uiso 1 1 calc R . .
C19 C -0.0457(2) 0.9443(5) 0.1483(3) 0.0643(13) Uani 1 1 d . . .
C20 C -0.0927(4) 0.8378(6) 0.1121(5) 0.140(3) Uani 1 1 d . . .
H20A H -0.0659 0.7872 0.0925 0.210 Uiso 1 1 calc R . .
H20B H -0.1373 0.8606 0.0696 0.210 Uiso 1 1 calc R . .
H20C H -0.1040 0.7994 0.1516 0.210 Uiso 1 1 calc R . .
C21 C -0.0905(4) 1.0171(8) 0.1779(4) 0.150(4) Uani 1 1 d . . .
H21A H -0.0641 1.0859 0.2000 0.225 Uiso 1 1 calc R . .
H21B H -0.1002 0.9765 0.2177 0.225 Uiso 1 1 calc R . .
H21C H -0.1359 1.0359 0.1352 0.225 Uiso 1 1 calc R . .
C22 C -0.0346(4) 1.0001(9) 0.0821(4) 0.162(4) Uani 1 1 d . . .
H22A H -0.0067 1.0689 0.1004 0.243 Uiso 1 1 calc R . .
H22B H -0.0813 1.0183 0.0412 0.243 Uiso 1 1 calc R . .
H22C H -0.0086 0.9493 0.0618 0.243 Uiso 1 1 calc R . .
C23 C 0.2773(3) 0.8403(4) 0.2241(3) 0.0576(12) Uani 1 1 d . . .
H23A H 0.2469 0.9009 0.2304 0.069 Uiso 1 1 calc R . .
H23B H 0.2652 0.8302 0.1684 0.069 Uiso 1 1 calc R . .
C24 C 0.3568(3) 0.8710(4) 0.2660(3) 0.0661(13) Uani 1 1 d . . .
H24A H 0.3868 0.8170 0.2523 0.079 Uiso 1 1 calc R . .
H24B H 0.3654 0.9466 0.2502 0.079 Uiso 1 1 calc R . .
C25 C 0.3639(4) 0.9840(5) 0.3797(3) 0.0888(18) Uani 1 1 d . . .
H25A H 0.3920 1.0401 0.3660 0.133 Uiso 1 1 calc R . .
H25B H 0.3787 0.9834 0.4358 0.133 Uiso 1 1 calc R . .
H25C H 0.3128 1.0025 0.3546 0.133 Uiso 1 1 calc R . .
C26 C 0.4572(3) 0.8415(6) 0.3942(4) 0.098(2) Uani 1 1 d . . .
H26A H 0.4851 0.8953 0.3785 0.146 Uiso 1 1 calc R . .
H26B H 0.4662 0.7657 0.3805 0.146 Uiso 1 1 calc R . .
H26C H 0.4714 0.8461 0.4501 0.146 Uiso 1 1 calc R . .
C27 C 0.1917(3) 0.2373(4) 0.1945(3) 0.0624(13) Uani 1 1 d . . .
C28 C 0.1704(4) 0.1425(5) 0.2376(4) 0.0911(19) Uani 1 1 d . . .
H28A H 0.2139 0.1075 0.2753 0.137 Uiso 1 1 calc R . .
H28B H 0.1418 0.0862 0.2004 0.137 Uiso 1 1 calc R . .
H28C H 0.1422 0.1741 0.2643 0.137 Uiso 1 1 calc R . .
C29 C 0.1208(4) 0.2828(6) 0.1350(4) 0.142(4) Uani 1 1 d . . .
H29A H 0.1306 0.3427 0.1053 0.213 Uiso 1 1 calc R . .
H29B H 0.0918 0.3124 0.1616 0.213 Uiso 1 1 calc R . .
H29C H 0.0944 0.2225 0.1001 0.213 Uiso 1 1 calc R . .
C30 C 0.2344(5) 0.1855(7) 0.1537(6) 0.167(4) Uani 1 1 d . . .
H30A H 0.2480 0.2435 0.1256 0.250 Uiso 1 1 calc R . .
H30B H 0.2052 0.1287 0.1174 0.250 Uiso 1 1 calc R . .
H30C H 0.2777 0.1505 0.1917 0.250 Uiso 1 1 calc R . .
C31 C 0.3387(2) 0.3934(4) 0.4722(3) 0.0569(12) Uani 1 1 d . . .
C32 C 0.3014(3) 0.4712(5) 0.5117(3) 0.0746(15) Uani 1 1 d . . .
H32A H 0.3058 0.5493 0.4986 0.112 Uiso 1 1 calc R . .
H32B H 0.3244 0.4616 0.5677 0.112 Uiso 1 1 calc R . .
H32C H 0.2504 0.4514 0.4935 0.112 Uiso 1 1 calc R . .
C33 C 0.4206(2) 0.4202(5) 0.5031(3) 0.0722(15) Uani 1 1 d . . .
H33A H 0.4273 0.4970 0.4891 0.108 Uiso 1 1 calc R . .
H33B H 0.4438 0.3682 0.4802 0.108 Uiso 1 1 calc R . .
H33C H 0.4421 0.4123 0.5593 0.108 Uiso 1 1 calc R . .
C34 C 0.3306(3) 0.2695(5) 0.4949(3) 0.0899(19) Uani 1 1 d . . .
H34A H 0.3538 0.2190 0.4711 0.135 Uiso 1 1 calc R . .
H34B H 0.2796 0.2507 0.4768 0.135 Uiso 1 1 calc R . .
H34C H 0.3534 0.2615 0.5511 0.135 Uiso 1 1 calc R . .
C35 C 0.4065(7) 0.7367(11) 0.5508(7) 0.140(4) Uiso 0.70 1 d P . .
H35A H 0.4466 0.6968 0.5449 0.168 Uiso 0.70 1 calc PR . .
H35B H 0.3753 0.6799 0.5600 0.168 Uiso 0.70 1 calc PR . .
C35' C 0.3598(7) 0.8231(13) 0.5490(8) 0.047(3) Uiso 0.30 1 d P . .
H35C H 0.3244 0.7739 0.5575 0.057 Uiso 0.30 1 calc PR . .
H35D H 0.3420 0.9009 0.5440 0.057 Uiso 0.30 1 calc PR . .
C36 C 0.4375(3) 0.8136(5) 0.6223(3) 0.0707(14) Uiso 1 1 d . . .
C37 C 0.4099(6) 0.9093(9) 0.6257(7) 0.108(3) Uiso 0.70 1 d P . .
H37A H 0.3695 0.9357 0.5827 0.130 Uiso 0.70 1 calc PR . .
C37' C 0.4473(8) 0.8898(13) 0.6786(9) 0.049(3) Uiso 0.30 1 d P . .
H37B H 0.4074 0.9380 0.6681 0.058 Uiso 0.30 1 calc PR . .
C38 C 0.4410(7) 0.9781(12) 0.6963(7) 0.202(5) Uiso 1 1 d . . .
H38A H 0.4244 1.0484 0.7057 0.243 Uiso 1 1 calc R . .
C39 C 0.5053(5) 0.9122(7) 0.7503(5) 0.125(3) Uiso 1 1 d . . .
H39A H 0.5180(13) 0.933(2) 0.795(4) 0.150 Uiso 1 1 d R . .
C40 C 0.5431(11) 0.8344(8) 0.7547(14) 0.097(3) Uiso 0.70 1 d P . .
H40B H 0.548(9) 0.8340(11) 0.760(11) 0.117 Uiso 0.70 1 d PR . .
C40' C 0.5503(11) 0.7308(17) 0.7011(11) 0.075(5) Uiso 0.30 1 d P . .
H40A H 0.5887 0.6792 0.7128 0.090 Uiso 0.30 1 calc PR . .
C41 C 0.5081(8) 0.7721(13) 0.6859(9) 0.148(5) Uiso 0.70 1 d P . .
H41A H 0.5285 0.7037 0.6790 0.177 Uiso 0.70 1 calc PR . .
C41' C 0.4813(8) 0.7369(13) 0.6285(10) 0.051(4) Uiso 0.30 1 d P . .
H41B H 0.4716 0.6833 0.5886 0.061 Uiso 0.30 1 calc PR . .
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
O3 Al O1 98.14(16) . . ?
O3 Al O2 97.68(16) . . ?
O1 Al O2 124.44(16) . . ?
O3 Al N2 86.86(17) . . ?
O1 Al N2 116.96(16) . . ?
O2 Al N2 116.81(16) . . ?
O3 Al N1 166.37(16) . . ?
O1 Al N1 87.92(13) . . ?
O2 Al N1 88.78(14) . . ?
N2 Al N1 79.52(15) . . ?
C1 O1 Al 140.2(3) . . ?
C14 O2 Al 132.6(3) . . ?
C35' O3 C35 60.9(8) . . ?
C35' O3 Al 140.3(6) . . ?
C35 O3 Al 136.3(6) . . ?
C23 N1 C7 111.4(3) . . ?
C23 N1 C8 110.1(3) . . ?
C7 N1 C8 107.4(3) . . ?
C23 N1 Al 107.1(3) . . ?
C7 N1 Al 111.8(2) . . ?
C8 N1 Al 109.2(2) . . ?
C24 N2 C25 109.3(4) . . ?
C24 N2 C26 109.0(4) . . ?
C25 N2 C26 108.1(4) . . ?
C24 N2 Al 113.1(3) . . ?
C25 N2 Al 106.5(3) . . ?
C26 N2 Al 110.6(3) . . ?
O1 C1 C6 119.3(4) . . ?
O1 C1 C2 121.5(4) . . ?
C6 C1 C2 119.1(4) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C15 121.2(4) . . ?
C1 C2 C15 121.3(4) . . ?
C4 C3 C2 124.8(4) . . ?
C5 C4 C3 116.2(4) . . ?
C5 C4 C19 120.7(4) . . ?
C3 C4 C19 123.0(4) . . ?
C4 C5 C6 121.7(4) . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 120.2(4) . . ?
C1 C6 C7 119.3(4) . . ?
N1 C7 C6 114.7(3) . . ?
N1 C8 C9 111.9(3) . . ?
C14 C9 C10 120.6(4) . . ?
C14 C9 C8 117.5(4) . . ?
C10 C9 C8 121.8(4) . . ?
C9 C10 C11 121.8(4) . . ?
C12 C11 C10 115.1(4) . . ?
C12 C11 C27 124.6(4) . . ?
C10 C11 C27 120.3(4) . . ?
C11 C12 C13 125.9(4) . . ?
C12 C13 C14 116.3(4) . . ?
C12 C13 C31 122.4(4) . . ?
C14 C13 C31 121.3(4) . . ?
O2 C14 C9 118.8(4) . . ?
O2 C14 C13 121.3(4) . . ?
C9 C14 C13 119.9(4) . . ?
C18 C15 C16 111.0(5) . . ?
C18 C15 C2 109.7(4) . . ?
C16 C15 C2 109.5(4) . . ?
C18 C15 C17 107.3(4) . . ?
C16 C15 C17 106.4(5) . . ?
C2 C15 C17 112.9(4) . . ?
C22 C19 C21 111.2(6) . . ?
C22 C19 C4 110.7(4) . . ?
C21 C19 C4 114.5(4) . . ?
C22 C19 C20 105.1(6) . . ?
C21 C19 C20 106.1(6) . . ?
C4 C19 C20 108.6(4) . . ?
N1 C23 C24 108.6(4) . . ?
N2 C24 C23 109.0(4) . . ?
C30 C27 C29 109.6(6) . . ?
C30 C27 C11 110.4(5) . . ?
C29 C27 C11 110.7(4) . . ?
C30 C27 C28 107.9(5) . . ?
C29 C27 C28 105.5(5) . . ?
C11 C27 C28 112.6(4) . . ?
C33 C31 C13 109.3(4) . . ?
C33 C31 C32 110.3(4) . . ?
C13 C31 C32 110.0(4) . . ?
C33 C31 C34 107.7(4) . . ?
C13 C31 C34 111.7(4) . . ?
C32 C31 C34 107.8(4) . . ?
O3 C35 C36 114.5(9) . . ?
O3 C35' C36 109.4(9) . . ?
C41' C36 C37 162.8(10) . . ?
C41' C36 C37' 122.9(11) . . ?
C37 C36 C37' 45.0(7) . . ?
C41' C36 C35 70.8(9) . . ?
C37 C36 C35 122.6(9) . . ?
C37' C36 C35 165.6(10) . . ?
C41' C36 C41 44.3(8) . . ?
C37 C36 C41 122.4(9) . . ?
C37' C36 C41 78.7(10) . . ?
C35 C36 C41 114.7(9) . . ?
C41' C36 C35' 122.7(10) . . ?
C37 C36 C35' 71.9(8) . . ?
C37' C36 C35' 114.1(9) . . ?
C35 C36 C35' 51.8(7) . . ?
C41 C36 C35' 165.0(9) . . ?
C36 C37 C38 120.2(11) . . ?
C36 C37' C39 133.0(13) . . ?
C36 C37' C40 97.9(10) . . ?
C39 C37' C40 35.4(6) . . ?
C37 C38 C39 105.1(11) . . ?
C40 C39 C37' 100.7(14) . . ?
C40 C39 C38 144.3(15) . . ?
C37' C39 C38 45.1(8) . . ?
C39 C40 C41 106(2) . . ?
C39 C40 C40' 140(2) . . ?
C41 C40 C40' 34.4(8) . . ?
C39 C40 C37' 43.8(10) . . ?
C41 C40 C37' 62.0(13) . . ?
C40' C40 C37' 96.1(15) . . ?
C41' C40' C40 104.1(16) . . ?
C40 C41 C36 121.1(13) . . ?
C36 C41' C40' 118.9(15) . . ?
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
Al O3 1.743(3) . ?
Al O1 1.748(3) . ?
Al O2 1.768(3) . ?
Al N2 2.096(4) . ?
Al N1 2.186(4) . ?
O1 C1 1.350(5) . ?
O2 C14 1.351(5) . ?
O3 C35' 1.345(14) . ?
O3 C35 1.350(12) . ?
N1 C23 1.471(5) . ?
N1 C7 1.485(5) . ?
N1 C8 1.497(5) . ?
N2 C24 1.497(6) . ?
N2 C25 1.501(6) . ?
N2 C26 1.502(6) . ?
C1 C6 1.403(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.391(6) . ?
C2 C15 1.534(6) . ?
C3 C4 1.386(6) . ?
C4 C5 1.385(6) . ?
C4 C19 1.525(6) . ?
C5 C6 1.396(6) . ?
C6 C7 1.499(6) . ?
C8 C9 1.505(6) . ?
C9 C14 1.385(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.383(6) . ?
C11 C27 1.525(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.407(6) . ?
C13 C31 1.535(6) . ?
C15 C18 1.522(7) . ?
C15 C16 1.529(7) . ?
C15 C17 1.545(7) . ?
C19 C22 1.485(8) . ?
C19 C21 1.487(8) . ?
C19 C20 1.542(8) . ?
C23 C24 1.502(6) . ?
C27 C30 1.474(8) . ?
C27 C29 1.501(8) . ?
C27 C28 1.525(7) . ?
C31 C33 1.529(6) . ?
C31 C32 1.536(7) . ?
C31 C34 1.539(7) . ?
C35 C36 1.515(13) . ?
C35' C36 1.603(14) . ?
C36 C41' 1.226(15) . ?
C36 C37 1.261(11) . ?
C36 C37' 1.328(16) . ?
C36 C41 1.509(16) . ?
C37 C38 1.449(15) . ?
C37' C39 1.392(16) . ?
C37' C40 1.97(3) . ?
C38 C39 1.487(13) . ?
C39 C40 1.165(14) . ?
C40 C41 1.39(3) . ?
C40 C40' 1.61(2) . ?
C40' C41' 1.49(3) . ?
