#------------------------------------------------------------------------------
#$Date: 2016-07-19 09:00:14 +0300 (Tue, 19 Jul 2016) $
#$Revision: 184513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225961.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_7225961
loop_
_publ_author_name
'Todd, Angela D.K.'
'McClennan, William L.'
'Masuda, Jason Douglas'
_publ_section_title
;
 Organoaluminum(III) complexes of the
 bis-N,N’-(2,6-diisopropylphenyl)imidazolin-2-imine ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15507C
_journal_year                    2016
_chemical_formula_sum            'C67 H100 Al2 N6'
_chemical_formula_weight         1043.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.186(3)
_cell_angle_beta                 96.123(2)
_cell_angle_gamma                111.258(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3542(18)
_cell_length_b                   9.5893(18)
_cell_length_c                   19.621(4)
_cell_measurement_reflns_used    5594
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.28
_cell_volume                     1629.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10772
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+0.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4420
_reflns_number_total             5605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra15507c2.cif
_cod_data_source_block           2014_11_15_IMAlMe3_0m
_cod_original_cell_volume        1629.2(5)
_cod_database_code               7225961
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Al1 Al 0.51684(7) 0.58858(7) 0.25571(3) 0.02847(19) Uani 1 1 d . . .
N1 N 0.49787(19) 0.39354(19) 0.21588(9) 0.0291(4) Uani 1 1 d . . .
H1 H 0.452(2) 0.393(2) 0.1754(12) 0.033(6) Uiso 1 1 d . . .
N2 N 0.61660(17) 0.23196(18) 0.27120(8) 0.0246(4) Uani 1 1 d . . .
N3 N 0.50611(17) 0.17000(18) 0.16616(8) 0.0259(4) Uani 1 1 d . . .
C1 C 0.5383(2) 0.2759(2) 0.21808(10) 0.0247(4) Uani 1 1 d . . .
C2 C 0.6290(2) 0.0967(2) 0.25159(11) 0.0295(5) Uani 1 1 d . . .
H2 H 0.6768 0.0411 0.2794 0.035 Uiso 1 1 calc R U .
C3 C 0.5624(2) 0.0591(2) 0.18733(11) 0.0299(5) Uani 1 1 d . . .
H3 H 0.5547 -0.0271 0.1609 0.036 Uiso 1 1 calc R U .
C4 C 0.4787(3) 0.5849(2) 0.35271(11) 0.0371(5) Uani 1 1 d . . .
H4A H 0.3795 0.5056 0.3580 0.056 Uiso 1 1 calc R U .
H4B H 0.4762 0.6818 0.3671 0.056 Uiso 1 1 calc R U .
H4C H 0.5616 0.5654 0.3812 0.056 Uiso 1 1 calc R U .
C5 C 0.7203(2) 0.7355(3) 0.23586(13) 0.0393(5) Uani 1 1 d . . .
H5A H 0.7824 0.6817 0.2197 0.059 Uiso 1 1 calc R U .
H5B H 0.7745 0.7955 0.2778 0.059 Uiso 1 1 calc R U .
H5C H 0.7038 0.8015 0.2003 0.059 Uiso 1 1 calc R U .
C6 C 0.3453(3) 0.6129(3) 0.19310(13) 0.0416(6) Uani 1 1 d . . .
H6A H 0.3640 0.6042 0.1453 0.062 Uiso 1 1 calc R U .
H6B H 0.3407 0.7116 0.2023 0.062 Uiso 1 1 calc R U .
H6C H 0.2472 0.5347 0.2010 0.062 Uiso 1 1 calc R U .
C7 C 0.6485(2) 0.2923(2) 0.34089(10) 0.0242(4) Uani 1 1 d . . .
C8 C 0.5357(2) 0.2301(2) 0.38516(10) 0.0274(5) Uani 1 1 d . . .
C9 C 0.5679(2) 0.2876(2) 0.45241(11) 0.0325(5) Uani 1 1 d . . .
H9 H 0.4932 0.2493 0.4835 0.039 Uiso 1 1 calc R U .
C10 C 0.7075(2) 0.3999(2) 0.47471(11) 0.0350(5) Uani 1 1 d . . .
H10 H 0.7277 0.4381 0.5209 0.042 Uiso 1 1 calc R U .
C11 C 0.8183(2) 0.4572(2) 0.43008(11) 0.0326(5) Uani 1 1 d . . .
H11 H 0.9141 0.5335 0.4464 0.039 Uiso 1 1 calc R U .
C12 C 0.7916(2) 0.4054(2) 0.36220(10) 0.0259(4) Uani 1 1 d . . .
C13 C 0.3838(2) 0.1025(2) 0.36165(12) 0.0339(5) Uani 1 1 d . . .
H13 H 0.3892 0.0697 0.3139 0.041 Uiso 1 1 calc R U .
C14 C 0.2470(2) 0.1536(3) 0.35950(14) 0.0483(6) Uani 1 1 d . . .
H14A H 0.2403 0.1887 0.4056 0.073 Uiso 1 1 calc R U .
H14B H 0.1517 0.0695 0.3436 0.073 Uiso 1 1 calc R U .
H14C H 0.2612 0.2353 0.3280 0.073 Uiso 1 1 calc R U .
C15 C 0.3618(3) -0.0317(3) 0.40681(15) 0.0530(7) Uani 1 1 d . . .
H15A H 0.4476 -0.0666 0.4045 0.080 Uiso 1 1 calc R U .
H15B H 0.2643 -0.1127 0.3905 0.080 Uiso 1 1 calc R U .
H15C H 0.3595 -0.0019 0.4544 0.080 Uiso 1 1 calc R U .
C16 C 0.9148(2) 0.4612(2) 0.31335(11) 0.0325(5) Uani 1 1 d . . .
H16 H 0.8617 0.4595 0.2662 0.039 Uiso 1 1 calc R U .
C17 C 1.0290(3) 0.6212(3) 0.33169(13) 0.0436(6) Uani 1 1 d . . .
H17A H 0.9718 0.6870 0.3383 0.065 Uiso 1 1 calc R U .
H17B H 1.0932 0.6569 0.2944 0.065 Uiso 1 1 calc R U .
H17C H 1.0949 0.6219 0.3741 0.065 Uiso 1 1 calc R U .
C18 C 1.0046(3) 0.3557(3) 0.31214(14) 0.0485(6) Uani 1 1 d . . .
H18A H 1.0548 0.3531 0.3583 0.073 Uiso 1 1 calc R U .
H18B H 1.0832 0.3919 0.2805 0.073 Uiso 1 1 calc R U .
H18C H 0.9333 0.2547 0.2968 0.073 Uiso 1 1 calc R U .
C19 C 0.4311(2) 0.1792(2) 0.09910(10) 0.0270(4) Uani 1 1 d . . .
C20 C 0.2704(2) 0.1435(2) 0.09123(11) 0.0311(5) Uani 1 1 d . . .
C21 C 0.2022(3) 0.1556(3) 0.02606(11) 0.0379(5) Uani 1 1 d . . .
H21 H 0.0940 0.1329 0.0186 0.046 Uiso 1 1 calc R U .
C22 C 0.2892(3) 0.1999(3) -0.02797(12) 0.0408(6) Uani 1 1 d . . .
H22 H 0.2399 0.2061 -0.0721 0.049 Uiso 1 1 calc R U .
C23 C 0.4475(3) 0.2354(3) -0.01869(11) 0.0382(5) Uani 1 1 d . . .
H23 H 0.5054 0.2659 -0.0565 0.046 Uiso 1 1 calc R U .
C24 C 0.5229(2) 0.2270(2) 0.04556(11) 0.0311(5) Uani 1 1 d . . .
C25 C 0.1741(2) 0.0880(3) 0.15036(11) 0.0368(5) Uani 1 1 d . . .
H25 H 0.2417 0.1336 0.1938 0.044 Uiso 1 1 calc R U .
C26 C 0.1245(3) -0.0819(3) 0.15395(14) 0.0471(6) Uani 1 1 d . . .
H26A H 0.0650 -0.1155 0.1929 0.071 Uiso 1 1 calc R U .
H26B H 0.2163 -0.1092 0.1599 0.071 Uiso 1 1 calc R U .
H26C H 0.0605 -0.1301 0.1114 0.071 Uiso 1 1 calc R U .
C27 C 0.0338(3) 0.1345(3) 0.14729(13) 0.0469(6) Uani 1 1 d . . .
H27A H 0.0667 0.2429 0.1422 0.070 Uiso 1 1 calc R U .
H27B H -0.0147 0.1082 0.1897 0.070 Uiso 1 1 calc R U .
H27C H -0.0406 0.0822 0.1080 0.070 Uiso 1 1 calc R U .
C28 C 0.6982(2) 0.2768(3) 0.05763(12) 0.0360(5) Uani 1 1 d . . .
H28 H 0.7244 0.2270 0.0993 0.043 Uiso 1 1 calc R U .
C29 C 0.7711(3) 0.4461(3) 0.07285(19) 0.0725(9) Uani 1 1 d . . .
H29A H 0.8837 0.4765 0.0809 0.109 Uiso 1 1 calc R U .
H29B H 0.7329 0.4723 0.1138 0.109 Uiso 1 1 calc R U .
H29C H 0.7435 0.4981 0.0336 0.109 Uiso 1 1 calc R U .
C30 C 0.7665(3) 0.2309(3) -0.00148(13) 0.0466(6) Uani 1 1 d . . .
H30A H 0.7177 0.1224 -0.0107 0.070 Uiso 1 1 calc R U .
H30B H 0.8779 0.2580 0.0106 0.070 Uiso 1 1 calc R U .
H30C H 0.7480 0.2827 -0.0425 0.070 Uiso 1 1 calc R U .
C31 C 0.9363(4) 1.0030(4) 0.47173(19) 0.0458(5) Uani 0.5 1 d G U P
C32 C 0.9785(4) 0.8803(3) 0.48610(18) 0.0458(5) Uani 0.5 1 d G U P
H32 H 0.9233 0.7868 0.4620 0.055 Uiso 0.5 1 calc R U P
C33 C 1.1013(4) 0.8945(3) 0.53565(18) 0.0458(5) Uani 0.5 1 d G U P
H33 H 1.1301 0.8107 0.5455 0.055 Uiso 0.5 1 calc R U P
C34 C 1.1820(4) 1.0313(4) 0.57084(18) 0.0458(5) Uani 0.5 1 d G U P
H34 H 1.2660 1.0410 0.6047 0.055 Uiso 0.5 1 calc R U P
C35 C 1.1399(4) 1.1539(3) 0.55647(18) 0.0458(5) Uani 0.5 1 d G U P
H35 H 1.1951 1.2474 0.5805 0.055 Uiso 0.5 1 calc R U P
C36 C 1.0171(4) 1.1398(3) 0.50692(19) 0.0458(5) Uani 0.5 1 d G U P
H36 H 0.9883 1.2236 0.4971 0.055 Uiso 0.5 1 calc R U P
C37 C 0.8102(7) 0.9979(9) 0.4181(3) 0.0670(19) Uani 0.5 1 d . . P
H37A H 0.7683 1.0739 0.4295 0.101 Uiso 0.5 1 calc R U P
H37B H 0.7282 0.8985 0.4157 0.101 Uiso 0.5 1 calc R U P
H37C H 0.8506 1.0179 0.3736 0.101 Uiso 0.5 1 calc R U P
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'
Al Al 0.0645 0.0514 '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'
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_3
N1 Al1 C4 114.13(9) .
N1 Al1 C5 106.84(9) .
C4 Al1 C5 115.19(10) .
N1 Al1 C6 96.25(10) .
C4 Al1 C6 112.20(10) .
C5 Al1 C6 110.57(10) .
C1 N1 Al1 149.51(15) .
C1 N1 H1 107.2(15) .
Al1 N1 H1 102.3(15) .
C1 N2 C2 108.73(17) .
C1 N2 C7 125.82(16) .
C2 N2 C7 123.89(15) .
C1 N3 C3 109.79(16) .
C1 N3 C19 123.60(16) .
C3 N3 C19 126.55(17) .
N1 C1 N2 128.38(19) .
N1 C1 N3 125.57(17) .
N2 C1 N3 106.04(16) .
C3 C2 N2 108.32(17) .
C3 C2 H2 125.8 .
N2 C2 H2 125.8 .
C2 C3 N3 107.09(18) .
C2 C3 H3 126.5 .
N3 C3 H3 126.5 .
Al1 C4 H4A 109.5 .
Al1 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
Al1 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
Al1 C5 H5A 109.5 .
Al1 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
Al1 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
Al1 C6 H6A 109.5 .
Al1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
Al1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 C12 123.00(18) .
C8 C7 N2 117.74(17) .
C12 C7 N2 119.21(16) .
C9 C8 C7 117.44(18) .
C9 C8 C13 120.45(18) .
C7 C8 C13 122.10(19) .
C10 C9 C8 120.82(19) .
C10 C9 H9 119.6 .
C8 C9 H9 119.6 .
C9 C10 C11 120.5(2) .
C9 C10 H10 119.8 .
C11 C10 H10 119.8 .
C12 C11 C10 121.20(19) .
C12 C11 H11 119.4 .
C10 C11 H11 119.4 .
C11 C12 C7 117.05(18) .
C11 C12 C16 121.97(18) .
C7 C12 C16 120.89(18) .
C14 C13 C8 111.60(19) .
C14 C13 C15 111.32(19) .
C8 C13 C15 110.84(17) .
C14 C13 H13 107.6 .
C8 C13 H13 107.6 .
C15 C13 H13 107.6 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C12 C16 C17 113.40(19) .
C12 C16 C18 109.84(17) .
C17 C16 C18 109.06(18) .
C12 C16 H16 108.1 .
C17 C16 H16 108.1 .
C18 C16 H16 108.1 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C24 C19 C20 123.42(18) .
C24 C19 N3 118.14(17) .
C20 C19 N3 118.41(17) .
C21 C20 C19 116.84(19) .
C21 C20 C25 121.37(18) .
C19 C20 C25 121.74(18) .
C22 C21 C20 121.1(2) .
C22 C21 H21 119.4 .
C20 C21 H21 119.4 .
C21 C22 C23 120.9(2) .
C21 C22 H22 119.6 .
C23 C22 H22 119.6 .
C22 C23 C24 120.8(2) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C23 C24 C19 116.96(18) .
C23 C24 C28 121.25(18) .
C19 C24 C28 121.69(18) .
C20 C25 C26 110.52(19) .
C20 C25 C27 113.35(18) .
C26 C25 C27 110.45(19) .
C20 C25 H25 107.4 .
C26 C25 H25 107.4 .
C27 C25 H25 107.4 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C30 C28 C24 112.97(19) .
C30 C28 C29 110.7(2) .
C24 C28 C29 110.3(2) .
C30 C28 H28 107.5 .
C24 C28 H28 107.5 .
C29 C28 H28 107.5 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C36 120.0 .
C32 C31 C37 123.1(4) .
C36 C31 C37 116.9(4) .
C36 C31 C36 118.4(2) 2_776
C37 C31 C36 124.7(4) 2_776
C33 C32 C31 120.0 .
C33 C32 H32 120.0 .
C31 C32 H32 120.0 .
C34 C33 C32 120.0 .
C34 C33 H33 120.0 .
C32 C33 H33 120.0 .
C35 C34 C33 120.0 .
C35 C34 H34 120.0 .
C33 C34 H34 120.0 .
C34 C35 C36 120.0 .
C34 C35 H35 120.0 .
C36 C35 H35 120.0 .
C35 C36 C31 120.0 .
C35 C36 H36 120.0 .
C31 C36 H36 120.0 .
C31 C37 H37A 109.5 .
C31 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C31 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.9648(19) .
Al1 C4 1.971(2) .
Al1 C5 1.994(2) .
Al1 C6 1.997(2) .
N1 C1 1.313(3) .
N1 H1 0.86(2) .
N2 C1 1.366(2) .
N2 C2 1.400(3) .
N2 C7 1.441(3) .
N3 C1 1.366(3) .
N3 C3 1.394(2) .
N3 C19 1.442(2) .
C2 C3 1.332(3) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.402(3) .
C7 C12 1.403(3) .
C8 C9 1.388(3) .
C8 C13 1.525(3) .
C9 C10 1.382(3) .
C9 H9 0.9500 .
C10 C11 1.388(3) .
C10 H10 0.9500 .
C11 C12 1.385(3) .
C11 H11 0.9500 .
C12 C16 1.525(3) .
C13 C14 1.523(3) .
C13 C15 1.530(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.533(3) .
C16 C18 1.533(3) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.401(3) .
C19 C20 1.406(3) .
C20 C21 1.391(3) .
C20 C25 1.523(3) .
C21 C22 1.379(3) .
C21 H21 0.9500 .
C22 C23 1.385(3) .
C22 H22 0.9500 .
C23 C24 1.395(3) .
C23 H23 0.9500 .
C24 C28 1.524(3) .
C25 C26 1.528(3) .
C25 C27 1.528(3) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.518(3) .
C28 C29 1.530(3) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C31 C37 1.482(5) .
C31 C36 1.624(6) 2_776
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Al1 N1 C1 N2 13.8(4) .
Al1 N1 C1 N3 -167.41(19) .
C2 N2 C1 N1 177.76(18) .
C7 N2 C1 N1 11.6(3) .
C2 N2 C1 N3 -1.19(19) .
C7 N2 C1 N3 -167.34(16) .
C3 N3 C1 N1 -178.11(17) .
C19 N3 C1 N1 4.5(3) .
C3 N3 C1 N2 0.88(19) .
C19 N3 C1 N2 -176.55(16) .
C1 N2 C2 C3 1.1(2) .
C7 N2 C2 C3 167.57(17) .
N2 C2 C3 N3 -0.5(2) .
C1 N3 C3 C2 -0.2(2) .
C19 N3 C3 C2 177.12(17) .
C1 N2 C7 C8 86.3(2) .
C2 N2 C7 C8 -77.8(2) .
C1 N2 C7 C12 -96.2(2) .
C2 N2 C7 C12 99.7(2) .
C12 C7 C8 C9 1.9(3) .
N2 C7 C8 C9 179.27(17) .
C12 C7 C8 C13 -177.24(18) .
N2 C7 C8 C13 0.2(3) .
C7 C8 C9 C10 -1.2(3) .
C13 C8 C9 C10 177.90(19) .
C8 C9 C10 C11 -0.1(3) .
C9 C10 C11 C12 0.9(3) .
C10 C11 C12 C7 -0.3(3) .
C10 C11 C12 C16 -176.85(18) .
C8 C7 C12 C11 -1.1(3) .
N2 C7 C12 C11 -178.49(16) .
C8 C7 C12 C16 175.50(17) .
N2 C7 C12 C16 -1.9(3) .
C9 C8 C13 C14 69.1(2) .
C7 C8 C13 C14 -111.8(2) .
C9 C8 C13 C15 -55.6(3) .
C7 C8 C13 C15 123.5(2) .
C11 C12 C16 C17 -28.3(3) .
C7 C12 C16 C17 155.24(18) .
C11 C12 C16 C18 94.0(2) .
C7 C12 C16 C18 -82.5(2) .
C1 N3 C19 C24 101.1(2) .
C3 N3 C19 C24 -75.9(2) .
C1 N3 C19 C20 -77.3(2) .
C3 N3 C19 C20 105.7(2) .
C24 C19 C20 C21 0.8(3) .
N3 C19 C20 C21 179.16(18) .
C24 C19 C20 C25 178.4(2) .
N3 C19 C20 C25 -3.3(3) .
C19 C20 C21 C22 0.3(3) .
C25 C20 C21 C22 -177.2(2) .
C20 C21 C22 C23 -0.8(4) .
C21 C22 C23 C24 0.1(4) .
C22 C23 C24 C19 0.9(3) .
C22 C23 C24 C28 -175.4(2) .
C20 C19 C24 C23 -1.4(3) .
N3 C19 C24 C23 -179.78(18) .
C20 C19 C24 C28 174.9(2) .
N3 C19 C24 C28 -3.4(3) .
C21 C20 C25 C26 90.6(2) .
C19 C20 C25 C26 -86.8(3) .
C21 C20 C25 C27 -34.0(3) .
C19 C20 C25 C27 148.5(2) .
C23 C24 C28 C30 -40.4(3) .
C19 C24 C28 C30 143.5(2) .
C23 C24 C28 C29 84.2(3) .
C19 C24 C28 C29 -92.0(3) .
C36 C31 C32 C33 0.0 .
C37 C31 C32 C33 177.9(5) .
C36 C31 C32 C33 -63(4) 2_776
C31 C32 C33 C34 0.0 .
C32 C33 C34 C35 0.0 .
C33 C34 C35 C36 0.0 .
C34 C35 C36 C31 0.0 .
C32 C31 C36 C35 0.0 .
C37 C31 C36 C35 -178.1(5) .
C36 C31 C36 C35 3.4(3) 2_776
