#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/39/2223966.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223966
loop_
_publ_author_name
'Eisenberg, Audrey C.'
'Tanski, Joseph M.'
'Getzler, Yutan D. Y. L.'
_publ_section_title
{2-[Bis(3-methyl-1H-indol-2-yl)methyl]phenolato-κO}dimethyl(tetrahydrofuran-κO)aluminium(III)
_journal_coeditor_code           PK2190
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1353
_journal_paper_doi               10.1107/S1600536809040598
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Al (C1 H3)2 (C25 H21 N2 O1) (C4 H8 O1)]'
_chemical_formula_moiety         'C31 H35 Al N2 O2'
_chemical_formula_sum            'C31 H35 Al N2 O2'
_chemical_formula_weight         494.59
_chemical_name_systematic
;
{2-[Bis(3-methyl-1H-indol-2-yl)methyl]phenolato-
κO}dimethyl(tetrahydrofuran-κO)aluminium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.5370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.20450(10)
_cell_length_b                   19.4191(3)
_cell_length_c                   12.5543(2)
_cell_measurement_reflns_used    6863
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.64
_cell_volume                     2701.32(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'enCIFer (Allen et al.,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55902
_diffrn_reflns_theta_full        32.66
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         9864
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0509
_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)+(0.0719P)²+0.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                7340
_reflns_number_total             9864
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2190.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223966
_cod_database_fobs_code          2223966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 1.01187(3) 0.14505(2) 0.20418(3) 0.02200(9) Uani d . 1 . .
N N1 0.57741(10) 0.09740(5) 0.12462(8) 0.02006(19) Uani d D 1 . .
H H1 0.5904(14) 0.0533(7) 0.1342(13) 0.024 Uiso d D 1 . .
N N2 0.47850(9) 0.08185(5) -0.12975(8) 0.01998(19) Uani d D 1 . .
H H2 0.4441(13) 0.0848(8) -0.0723(11) 0.024 Uiso d D 1 . .
O O1 0.90038(8) 0.10626(5) 0.11103(7) 0.02398(18) Uani d . 1 . .
C C1 0.86433(10) 0.04405(6) 0.07380(9) 0.0192(2) Uani d . 1 . .
C C2 0.93110(11) -0.01616(6) 0.10154(10) 0.0228(2) Uani d . 1 . .
H H2B 1.0040 -0.0137 0.1509 0.027 Uiso calc R 1 . .
C C3 0.89153(12) -0.07922(7) 0.05754(10) 0.0250(2) Uani d . 1 . .
H H3A 0.9377 -0.1196 0.0769 0.030 Uiso calc R 1 . .
C C4 0.78513(12) -0.08382(6) -0.01458(10) 0.0247(2) Uani d . 1 . .
H H4A 0.7578 -0.1271 -0.0441 0.030 Uiso calc R 1 . .
C C5 0.71913(11) -0.02421(6) -0.04303(9) 0.0212(2) Uani d . 1 . .
H H5A 0.6468 -0.0271 -0.0931 0.025 Uiso calc R 1 . .
C C6 0.75665(10) 0.03961(6) 0.00020(9) 0.0178(2) Uani d . 1 . .
C C7 0.68922(10) 0.10618(6) -0.03436(9) 0.0177(2) Uani d . 1 . .
H H7A 0.7507 0.1398 -0.0526 0.021 Uiso calc R 1 . .
C C8 1.11591(13) 0.08255(8) 0.29899(12) 0.0338(3) Uani d . 1 . .
H H8A 1.0665 0.0467 0.3258 0.051 Uiso calc R 1 . .
H H8B 1.1586 0.1085 0.3599 0.051 Uiso calc R 1 . .
H H8C 1.1747 0.0612 0.2587 0.051 Uiso calc R 1 . .
C C9 1.07672(16) 0.22760(8) 0.14422(14) 0.0394(4) Uani d . 1 . .
H H9A 1.0100 0.2562 0.1095 0.059 Uiso calc R 1 . .
H H9B 1.1281 0.2141 0.0909 0.059 Uiso calc R 1 . .
H H9C 1.1246 0.2538 0.2022 0.059 Uiso calc R 1 . .
C C11 0.63063(10) 0.13818(6) 0.05412(9) 0.0171(2) Uani d . 1 . .
C C12 0.61172(11) 0.20616(6) 0.07482(9) 0.0191(2) Uani d . 1 . .
C C13 0.65235(14) 0.26706(7) 0.01607(11) 0.0289(3) Uani d . 1 . .
H H13A 0.6934 0.2511 -0.0430 0.043 Uiso calc R 1 . .
H H13B 0.7081 0.2950 0.0660 0.043 Uiso calc R 1 . .
H H13C 0.5821 0.2949 -0.0131 0.043 Uiso calc R 1 . .
C C14 0.54458(10) 0.20819(6) 0.16404(9) 0.0190(2) Uani d . 1 . .
C C15 0.50018(12) 0.26175(7) 0.22256(10) 0.0254(2) Uani d . 1 . .
H H15A 0.5110 0.3085 0.2039 0.030 Uiso calc R 1 . .
C C16 0.44039(12) 0.24503(7) 0.30784(11) 0.0280(3) Uani d . 1 . .
H H16A 0.4102 0.2809 0.3479 0.034 Uiso calc R 1 . .
C C17 0.42337(12) 0.17622(7) 0.33649(11) 0.0271(3) Uani d . 1 . .
H H17A 0.3821 0.1665 0.3956 0.033 Uiso calc R 1 . .
C C18 0.46554(12) 0.12220(7) 0.28017(10) 0.0249(2) Uani d . 1 . .
H H18A 0.4539 0.0756 0.2992 0.030 Uiso calc R 1 . .
C C19 0.52584(11) 0.13945(6) 0.19429(9) 0.0192(2) Uani d . 1 . .
C C21 0.59924(10) 0.09616(6) -0.13497(9) 0.0182(2) Uani d . 1 . .
C C22 0.61934(11) 0.09319(6) -0.23992(9) 0.0188(2) Uani d . 1 . .
C C23 0.73747(11) 0.10156(7) -0.28045(10) 0.0241(2) Uani d . 1 . .
H H23A 0.8034 0.0993 -0.2198 0.036 Uiso calc R 1 . .
H H23B 0.7393 0.1463 -0.3164 0.036 Uiso calc R 1 . .
H H23C 0.7471 0.0646 -0.3317 0.036 Uiso calc R 1 . .
C C24 0.50504(11) 0.07783(6) -0.30392(9) 0.0189(2) Uani d . 1 . .
C C25 0.46808(12) 0.06826(7) -0.41469(10) 0.0243(2) Uani d . 1 . .
H H25A 0.5242 0.0723 -0.4641 0.029 Uiso calc R 1 . .
C C26 0.34840(13) 0.05292(7) -0.45055(10) 0.0287(3) Uani d . 1 . .
H H26A 0.3228 0.0459 -0.5253 0.034 Uiso calc R 1 . .
C C27 0.26399(12) 0.04754(7) -0.37887(11) 0.0282(3) Uani d . 1 . .
H H27A 0.1822 0.0374 -0.4062 0.034 Uiso calc R 1 . .
C C28 0.29754(11) 0.05678(7) -0.26873(10) 0.0239(2) Uani d . 1 . .
H H28A 0.2405 0.0533 -0.2200 0.029 Uiso calc R 1 . .
C C29 0.41869(11) 0.07144(6) -0.23296(9) 0.0194(2) Uani d . 1 . .
O O2 0.91231(9) 0.18169(5) 0.30148(8) 0.0269(2) Uani d . 1 . .
C C31 0.83901(18) 0.13759(9) 0.35943(18) 0.0520(5) Uani d . 1 . .
H H31A 0.8909 0.1064 0.4086 0.062 Uiso calc R 1 . .
H H31B 0.7834 0.1094 0.3084 0.062 Uiso calc R 1 . .
C C32 0.76950(18) 0.18470(12) 0.42187(15) 0.0518(5) Uani d . 1 . .
H H32A 0.7866 0.1739 0.4997 0.062 Uiso calc R 1 . .
H H32B 0.6818 0.1795 0.3977 0.062 Uiso calc R 1 . .
C C33 0.80926(15) 0.25690(10) 0.40136(14) 0.0440(4) Uani d . 1 . .
H H33A 0.7398 0.2889 0.3925 0.053 Uiso calc R 1 . .
H H33B 0.8701 0.2733 0.4613 0.053 Uiso calc R 1 . .
C C34 0.86274(15) 0.25129(8) 0.29894(13) 0.0359(3) Uani d . 1 . .
H H34A 0.8001 0.2577 0.2353 0.043 Uiso calc R 1 . .
H H34B 0.9270 0.2861 0.2969 0.043 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Al O2 . . 99.27(5) y
O1 Al C9 . . 111.39(7) ?
O2 Al C9 . . 103.09(6) ?
O1 Al C8 . . 116.16(6) ?
O2 Al C8 . . 101.16(6) y
C9 Al C8 . . 121.34(8) y
C19 N1 C11 . . 109.02(10) ?
C19 N1 H1 . . 124.6(10) ?
C11 N1 H1 . . 124.7(10) ?
C29 N2 C21 . . 108.92(9) ?
C29 N2 H2 . . 125.1(10) ?
C21 N2 H2 . . 125.4(10) ?
C1 O1 Al . . 140.52(8) y
O1 C1 C2 . . 122.96(11) ?
O1 C1 C6 . . 118.01(10) ?
C2 C1 C6 . . 118.99(11) ?
C3 C2 C1 . . 120.59(12) ?
C3 C2 H2B . . 119.7 ?
C1 C2 H2B . . 119.7 ?
C2 C3 C4 . . 120.57(12) ?
C2 C3 H3A . . 119.7 ?
C4 C3 H3A . . 119.7 ?
C3 C4 C5 . . 119.07(12) ?
C3 C4 H4A . . 120.5 ?
C5 C4 H4A . . 120.5 ?
C4 C5 C6 . . 121.48(11) ?
C4 C5 H5A . . 119.3 ?
C6 C5 H5A . . 119.3 ?
C5 C6 C1 . . 119.30(11) ?
C5 C6 C7 . . 122.31(10) ?
C1 C6 C7 . . 118.28(10) ?
C11 C7 C21 . . 111.15(9) ?
C11 C7 C6 . . 113.02(9) ?
C21 C7 C6 . . 111.72(9) ?
C11 C7 H7A . . 106.8 ?
C21 C7 H7A . . 106.8 ?
C6 C7 H7A . . 106.8 ?
Al C8 H8A . . 109.5 ?
Al C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Al C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Al C9 H9A . . 109.5 ?
Al C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Al C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C12 C11 N1 . . 109.66(10) ?
C12 C11 C7 . . 129.43(10) ?
N1 C11 C7 . . 120.74(10) ?
C11 C12 C14 . . 106.73(10) ?
C11 C12 C13 . . 126.92(11) ?
C14 C12 C13 . . 126.36(11) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C19 . . 118.71(11) ?
C15 C14 C12 . . 133.87(11) ?
C19 C14 C12 . . 107.40(10) ?
C16 C15 C14 . . 118.70(12) ?
C16 C15 H15A . . 120.6 ?
C14 C15 H15A . . 120.6 ?
C15 C16 C17 . . 121.43(12) ?
C15 C16 H16A . . 119.3 ?
C17 C16 H16A . . 119.3 ?
C18 C17 C16 . . 121.32(12) ?
C18 C17 H17A . . 119.3 ?
C16 C17 H17A . . 119.3 ?
C17 C18 C19 . . 116.94(12) ?
C17 C18 H18A . . 121.5 ?
C19 C18 H18A . . 121.5 ?
N1 C19 C18 . . 129.94(11) ?
N1 C19 C14 . . 107.16(10) ?
C18 C19 C14 . . 122.90(11) ?
C22 C21 N2 . . 109.66(10) ?
C22 C21 C7 . . 128.77(11) ?
N2 C21 C7 . . 121.34(10) ?
C21 C22 C24 . . 106.62(10) ?
C21 C22 C23 . . 127.05(11) ?
C24 C22 C23 . . 126.30(10) ?
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 ?
C25 C24 C29 . . 118.93(11) ?
C25 C24 C22 . . 133.50(11) ?
C29 C24 C22 . . 107.57(10) ?
C26 C25 C24 . . 118.73(12) ?
C26 C25 H25A . . 120.6 ?
C24 C25 H25A . . 120.6 ?
C25 C26 C27 . . 121.40(12) ?
C25 C26 H26A . . 119.3 ?
C27 C26 H26A . . 119.3 ?
C28 C27 C26 . . 121.34(12) ?
C28 C27 H27A . . 119.3 ?
C26 C27 H27A . . 119.3 ?
C27 C28 C29 . . 116.96(12) ?
C27 C28 H28A . . 121.5 ?
C29 C28 H28A . . 121.5 ?
N2 C29 C28 . . 130.16(11) ?
N2 C29 C24 . . 107.20(10) ?
C28 C29 C24 . . 122.64(11) ?
C31 O2 C34 . . 108.35(11) ?
C31 O2 Al . . 121.84(9) ?
C34 O2 Al . . 125.98(9) ?
O2 C31 C32 . . 106.18(15) ?
O2 C31 H31A . . 110.5 ?
C32 C31 H31A . . 110.5 ?
O2 C31 H31B . . 110.5 ?
C32 C31 H31B . . 110.5 ?
H31A C31 H31B . . 108.7 ?
C31 C32 C33 . . 106.83(14) ?
C31 C32 H32A . . 110.4 ?
C33 C32 H32A . . 110.4 ?
C31 C32 H32B . . 110.4 ?
C33 C32 H32B . . 110.4 ?
H32A C32 H32B . . 108.6 ?
C34 C33 C32 . . 104.18(13) ?
C34 C33 H33A . . 110.9 ?
C32 C33 H33A . . 110.9 ?
C34 C33 H33B . . 110.9 ?
C32 C33 H33B . . 110.9 ?
H33A C33 H33B . . 108.9 ?
O2 C34 C33 . . 104.33(13) ?
O2 C34 H34A . . 110.9 ?
C33 C34 H34A . . 110.9 ?
O2 C34 H34B . . 110.9 ?
C33 C34 H34B . . 110.9 ?
H34A C34 H34B . . 108.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al O1 . 1.7498(9) y
Al O2 . 1.9097(10) y
Al C9 . 1.9562(16) y
Al C8 . 1.9588(15) y
N1 C19 . 1.3841(15) ?
N1 C11 . 1.3866(15) ?
N1 H1 . 0.874(13) ?
N2 C29 . 1.3824(15) ?
N2 C21 . 1.3922(15) ?
N2 H2 . 0.869(13) ?
O1 C1 . 1.3361(14) ?
C1 C2 . 1.4038(17) ?
C1 C6 . 1.4092(16) ?
C2 C3 . 1.3887(18) ?
C2 H2B . 0.9500 ?
C3 C4 . 1.3888(19) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.3914(18) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.3928(16) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.5273(16) ?
C7 C11 . 1.5058(15) ?
C7 C21 . 1.5072(16) ?
C7 H7A . 1.0000 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C11 C12 . 1.3680(16) ?
C12 C14 . 1.4396(16) ?
C12 C13 . 1.4999(17) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C15 . 1.4063(17) ?
C14 C19 . 1.4120(16) ?
C15 C16 . 1.3833(19) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.404(2) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.3866(18) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.3955(16) ?
C18 H18A . 0.9500 ?
C21 C22 . 1.3705(15) ?
C22 C24 . 1.4384(16) ?
C22 C23 . 1.4958(16) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.4032(16) ?
C24 C29 . 1.4146(16) ?
C25 C26 . 1.3822(19) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.403(2) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.3896(18) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.3944(17) ?
C28 H28A . 0.9500 ?
O2 C31 . 1.4541(19) ?
O2 C34 . 1.4598(17) ?
C31 C32 . 1.496(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.505(3) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.501(2) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 N1 . 0.869(13) 2.703(15) 3.2353(14) 120.8(12)
N1 H1 N2 3_655 0.874(13) 2.734(14) 3.5391(15) 153.8(14)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Al O1 C1 . . . . -114.62(13) ?
C9 Al O1 C1 . . . . 137.30(13) ?
C8 Al O1 C1 . . . . -7.24(15) ?
Al O1 C1 C2 . . . . -7.9(2) ?
Al O1 C1 C6 . . . . 174.60(10) ?
O1 C1 C2 C3 . . . . -177.73(11) ?
C6 C1 C2 C3 . . . . -0.25(18) ?
C1 C2 C3 C4 . . . . -0.09(19) ?
C2 C3 C4 C5 . . . . 0.61(19) ?
C3 C4 C5 C6 . . . . -0.81(18) ?
C4 C5 C6 C1 . . . . 0.48(17) ?
C4 C5 C6 C7 . . . . 176.69(11) ?
O1 C1 C6 C5 . . . . 177.66(10) ?
C2 C1 C6 C5 . . . . 0.05(16) ?
O1 C1 C6 C7 . . . . 1.30(15) ?
C2 C1 C6 C7 . . . . -176.31(10) ?
C5 C6 C7 C11 . . . . 113.18(12) ?
C1 C6 C7 C11 . . . . -70.57(13) ?
C5 C6 C7 C21 . . . . -13.06(15) ?
C1 C6 C7 C21 . . . . 163.18(10) ?
C19 N1 C11 C12 . . . . -1.64(13) ?
C19 N1 C11 C7 . . . . -177.26(10) ?
C21 C7 C11 C12 . . . . -86.14(15) ?
C6 C7 C11 C12 . . . . 147.32(12) ?
C21 C7 C11 N1 . . . . 88.52(12) ?
C6 C7 C11 N1 . . . . -38.02(14) ?
N1 C11 C12 C14 . . . . 0.85(13) ?
C7 C11 C12 C14 . . . . 175.98(11) ?
N1 C11 C12 C13 . . . . -178.94(12) ?
C7 C11 C12 C13 . . . . -3.8(2) ?
C11 C12 C14 C15 . . . . 178.93(13) ?
C13 C12 C14 C15 . . . . -1.3(2) ?
C11 C12 C14 C19 . . . . 0.22(13) ?
C13 C12 C14 C19 . . . . -179.99(12) ?
C19 C14 C15 C16 . . . . 0.32(18) ?
C12 C14 C15 C16 . . . . -178.27(13) ?
C14 C15 C16 C17 . . . . -0.1(2) ?
C15 C16 C17 C18 . . . . -0.2(2) ?
C16 C17 C18 C19 . . . . 0.2(2) ?
C11 N1 C19 C18 . . . . -178.09(12) ?
C11 N1 C19 C14 . . . . 1.73(13) ?
C17 C18 C19 N1 . . . . 179.81(12) ?
C17 C18 C19 C14 . . . . 0.01(19) ?
C15 C14 C19 N1 . . . . 179.87(11) ?
C12 C14 C19 N1 . . . . -1.19(13) ?
C15 C14 C19 C18 . . . . -0.29(18) ?
C12 C14 C19 C18 . . . . 178.64(11) ?
C29 N2 C21 C22 . . . . -1.74(14) ?
C29 N2 C21 C7 . . . . -176.69(10) ?
C11 C7 C21 C22 . . . . 153.80(12) ?
C6 C7 C21 C22 . . . . -78.94(15) ?
C11 C7 C21 N2 . . . . -32.31(15) ?
C6 C7 C21 N2 . . . . 94.95(13) ?
N2 C21 C22 C24 . . . . 1.35(13) ?
C7 C21 C22 C24 . . . . 175.81(11) ?
N2 C21 C22 C23 . . . . -176.55(11) ?
C7 C21 C22 C23 . . . . -2.1(2) ?
C21 C22 C24 C25 . . . . -179.78(13) ?
C23 C22 C24 C25 . . . . -1.9(2) ?
C21 C22 C24 C29 . . . . -0.48(13) ?
C23 C22 C24 C29 . . . . 177.43(11) ?
C29 C24 C25 C26 . . . . 0.00(18) ?
C22 C24 C25 C26 . . . . 179.24(13) ?
C24 C25 C26 C27 . . . . 0.7(2) ?
C25 C26 C27 C28 . . . . -0.6(2) ?
C26 C27 C28 C29 . . . . -0.1(2) ?
C21 N2 C29 C28 . . . . -179.01(12) ?
C21 N2 C29 C24 . . . . 1.39(13) ?
C27 C28 C29 N2 . . . . -178.71(12) ?
C27 C28 C29 C24 . . . . 0.83(18) ?
C25 C24 C29 N2 . . . . 178.86(11) ?
C22 C24 C29 N2 . . . . -0.56(13) ?
C25 C24 C29 C28 . . . . -0.78(18) ?
C22 C24 C29 C28 . . . . 179.80(11) ?
O1 Al O2 C31 . . . . 61.17(14) ?
C9 Al O2 C31 . . . . 175.83(14) ?
C8 Al O2 C31 . . . . -58.00(14) ?
O1 Al O2 C34 . . . . -94.15(11) ?
C9 Al O2 C34 . . . . 20.51(13) ?
C8 Al O2 C34 . . . . 146.67(11) ?
C34 O2 C31 C32 . . . . -17.7(2) ?
Al O2 C31 C32 . . . . -176.89(12) ?
O2 C31 C32 C33 . . . . -2.3(2) ?
C31 C32 C33 C34 . . . . 20.5(2) ?
C31 O2 C34 C33 . . . . 30.70(17) ?
Al O2 C34 C33 . . . . -171.24(9) ?
C32 C33 C34 O2 . . . . -30.95(17) ?
