#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:37:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179386 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/83/4328333.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_4328333
loop_
_publ_author_name
'Ying Yang'
'Haipu Li'
'Chen Wang'
'Herbert W. Roesky'
_publ_contact_author
;
Herbert W. ROESKY
;
_publ_contact_author_address
;
Institut fuer Anorganische Chemie
Universitaet Goettingen
Tammannstrasse 4, 37077 Goettingen (Germany)
;
_publ_contact_author_email       hroesky@gwdg.de
_publ_section_title
;
 Studies of the Ligand Effect on the Synthesis of Dialuminoxanes by
 Various β-Diketiminato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2204
_journal_page_last               2211
_journal_paper_doi               10.1021/ic2021879
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C51 H58 Al2 N4 O2'
_chemical_formula_weight         812.97
_chemical_name_common            '[LAlMe(OH)]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.079(3)
_cell_angle_beta                 99.295(4)
_cell_angle_gamma                97.420(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3704(5)
_cell_length_b                   13.0385(5)
_cell_length_c                   17.7046(7)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9859
_cell_measurement_theta_min      3.0272
_cell_volume                     2317.17(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8135
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0555
_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)+(0.0609P)²+1.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                6766
_reflns_number_total             8135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021879_si_002_06.cif
_cod_data_source_block           compound08
_cod_original_cell_volume        2317.17(17)
_cod_database_code               4328333
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.91246(6) 0.94219(5) 0.92758(4) 0.02039(17) Uani 1 1 d .
N1 N 0.84608(19) 1.01722(14) 0.84098(11) 0.0245(4) Uani 1 1 d .
N2 N 0.98337(19) 0.84665(14) 0.85354(11) 0.0250(4) Uani 1 1 d .
O1 O 1.05317(17) 0.93171(12) 1.00543(9) 0.0326(4) Uani 1 1 d .
H1D H 1.0984 0.8733 1.0099 0.039 Uiso 1 1 calc R
C1 C 0.7209(3) 1.0201(2) 0.71031(15) 0.0441(7) Uani 1 1 d .
H1A H 0.6445 1.0419 0.7305 0.066 Uiso 1 1 calc R
H1B H 0.6902 0.9712 0.6622 0.066 Uiso 1 1 calc R
H1C H 0.7767 1.0816 0.7001 0.066 Uiso 1 1 calc R
C2 C 0.7999(2) 0.96715(18) 0.76920(13) 0.0279(5) Uani 1 1 d .
C3 C 0.8266(2) 0.86822(18) 0.74363(13) 0.0289(5) Uani 1 1 d .
H3 H 0.7734 0.8319 0.6969 0.035 Uiso 1 1 calc R
C4 C 0.9238(2) 0.81719(17) 0.77998(13) 0.0255(5) Uani 1 1 d .
C5 C 0.9664(3) 0.7288(2) 0.73058(14) 0.0368(6) Uani 1 1 d .
H5A H 1.0593 0.7476 0.7264 0.055 Uiso 1 1 calc R
H5B H 0.9115 0.7166 0.6789 0.055 Uiso 1 1 calc R
H5C H 0.9560 0.6651 0.7545 0.055 Uiso 1 1 calc R
C6 C 1.0966(3) 0.7968(2) 0.87765(13) 0.0341(6) Uani 1 1 d .
C7 C 1.0817(3) 0.7001(2) 0.90446(15) 0.0486(8) Uani 1 1 d .
C8 C 1.1942(5) 0.6551(3) 0.92408(18) 0.0734(13) Uani 1 1 d .
H8 H 1.1857 0.5889 0.9415 0.088 Uiso 1 1 calc R
C9 C 1.3174(5) 0.7036(4) 0.9189(2) 0.0887(16) Uani 1 1 d .
H9 H 1.3929 0.6709 0.9324 0.106 Uiso 1 1 calc R
C10 C 1.3306(3) 0.7994(4) 0.89431(19) 0.0718(12) Uani 1 1 d .
H10 H 1.4161 0.8334 0.8916 0.086 Uiso 1 1 calc R
C11 C 1.2215(3) 0.8473(3) 0.87327(15) 0.0459(7) Uani 1 1 d .
C12 C 1.2368(3) 0.9523(3) 0.8453(2) 0.0583(9) Uani 1 1 d .
H12A H 1.1788 0.9479 0.7951 0.087 Uiso 1 1 calc R
H12B H 1.3288 0.9723 0.8399 0.087 Uiso 1 1 calc R
H12C H 1.2126 1.0049 0.8829 0.087 Uiso 1 1 calc R
C13 C 0.9483(4) 0.6456(2) 0.9119(2) 0.0657(10) Uani 1 1 d .
H13A H 0.9558 0.5745 0.9228 0.099 Uiso 1 1 calc R
H13B H 0.8859 0.6423 0.8635 0.099 Uiso 1 1 calc R
H13C H 0.9162 0.6844 0.9543 0.099 Uiso 1 1 calc R
C14 C 0.8300(3) 1.12587(18) 0.85396(13) 0.0298(5) Uani 1 1 d .
C15 C 0.7164(3) 1.15503(19) 0.87800(15) 0.0362(6) Uani 1 1 d .
C16 C 0.7053(3) 1.2612(2) 0.88988(16) 0.0463(7) Uani 1 1 d .
H16 H 0.6281 1.2818 0.9058 0.056 Uiso 1 1 calc R
C17 C 0.8025(4) 1.3359(2) 0.87912(17) 0.0533(9) Uani 1 1 d .
H17 H 0.7931 1.4077 0.8878 0.064 Uiso 1 1 calc R
C18 C 0.9141(4) 1.3070(2) 0.85570(17) 0.0526(8) Uani 1 1 d .
H18 H 0.9819 1.3595 0.8486 0.063 Uiso 1 1 calc R
C19 C 0.9299(3) 1.20190(19) 0.84202(15) 0.0392(6) Uani 1 1 d .
C20 C 1.0505(4) 1.1713(2) 0.8148(2) 0.0619(10) Uani 1 1 d .
H20A H 1.0983 1.2312 0.7973 0.093 Uiso 1 1 calc R
H20B H 1.0245 1.1134 0.7719 0.093 Uiso 1 1 calc R
H20C H 1.1080 1.1491 0.8574 0.093 Uiso 1 1 calc R
C21 C 0.6064(3) 1.0761(2) 0.8903(2) 0.0529(8) Uani 1 1 d .
H21A H 0.6314 1.0512 0.9398 0.079 Uiso 1 1 calc R
H21B H 0.5894 1.0171 0.8483 0.079 Uiso 1 1 calc R
H21C H 0.5263 1.1085 0.8909 0.079 Uiso 1 1 calc R
C22 C 0.7535(3) 0.8579(2) 0.94925(16) 0.0406(6) Uani 1 1 d .
H22A H 0.7805 0.8063 0.9821 0.061 Uiso 1 1 calc R
H22B H 0.6991 0.8217 0.9004 0.061 Uiso 1 1 calc R
H22C H 0.7022 0.9039 0.9760 0.061 Uiso 1 1 calc R
Al2 Al 0.58406(6) 0.55949(5) 0.45408(4) 0.01985(17) Uani 1 1 d .
N3 N 0.64768(18) 0.48986(13) 0.36306(11) 0.0227(4) Uani 1 1 d .
N4 N 0.50911(19) 0.65765(14) 0.38723(10) 0.0238(4) Uani 1 1 d .
O2 O 0.55055(16) 0.43094(11) 0.48794(9) 0.0299(4) Uani 1 1 d .
H2A H 0.5934 0.3719 0.4778 0.036 Uiso 1 1 calc R
C23 C 0.5354(3) 0.78723(19) 0.29807(15) 0.0361(6) Uani 1 1 d .
H23A H 0.4460 0.7683 0.2675 0.054 Uiso 1 1 calc R
H23B H 0.5976 0.8070 0.2643 0.054 Uiso 1 1 calc R
H23C H 0.5372 0.8463 0.3384 0.054 Uiso 1 1 calc R
C24 C 0.5748(2) 0.69479(17) 0.33522(13) 0.0259(5) Uani 1 1 d .
C25 C 0.6770(2) 0.64882(18) 0.30901(14) 0.0284(5) Uani 1 1 d .
H25 H 0.7355 0.6906 0.2848 0.034 Uiso 1 1 calc R
C26 C 0.7009(2) 0.54690(18) 0.31526(13) 0.0257(5) Uani 1 1 d .
C27 C 0.7843(3) 0.5002(2) 0.26153(16) 0.0404(7) Uani 1 1 d .
H27A H 0.8541 0.4700 0.2914 0.061 Uiso 1 1 calc R
H27B H 0.8243 0.5548 0.2355 0.061 Uiso 1 1 calc R
H27C H 0.7285 0.4453 0.2228 0.061 Uiso 1 1 calc R
C28 C 0.6542(2) 0.37868(17) 0.35055(13) 0.0259(5) Uani 1 1 d .
C29 C 0.7597(3) 0.33871(19) 0.39079(14) 0.0323(6) Uani 1 1 d .
C30 C 0.7594(3) 0.2312(2) 0.37826(16) 0.0416(7) Uani 1 1 d .
H30 H 0.8304 0.2026 0.4047 0.050 Uiso 1 1 calc R
C31 C 0.6587(3) 0.1653(2) 0.32841(17) 0.0440(7) Uani 1 1 d .
H31 H 0.6592 0.0920 0.3217 0.053 Uiso 1 1 calc R
C32 C 0.5577(3) 0.2058(2) 0.28862(16) 0.0412(7) Uani 1 1 d .
H32 H 0.4891 0.1600 0.2537 0.049 Uiso 1 1 calc R
C33 C 0.5535(3) 0.31274(18) 0.29825(15) 0.0317(6) Uani 1 1 d .
C34 C 0.8708(3) 0.4082(2) 0.44516(17) 0.0460(7) Uani 1 1 d .
H34A H 0.8901 0.4742 0.4250 0.069 Uiso 1 1 calc R
H34B H 0.9495 0.3736 0.4502 0.069 Uiso 1 1 calc R
H34C H 0.8456 0.4226 0.4960 0.069 Uiso 1 1 calc R
C35 C 0.4438(3) 0.3545(2) 0.25108(18) 0.0491(8) Uani 1 1 d .
H35A H 0.4044 0.3032 0.2053 0.074 Uiso 1 1 calc R
H35B H 0.4793 0.4199 0.2348 0.074 Uiso 1 1 calc R
H35C H 0.3762 0.3677 0.2823 0.074 Uiso 1 1 calc R
C36 C 0.3924(2) 0.70325(18) 0.39862(13) 0.0271(5) Uani 1 1 d .
C37 C 0.4022(3) 0.79488(19) 0.45101(14) 0.0344(6) Uani 1 1 d .
C38 C 0.2878(3) 0.8379(2) 0.45748(16) 0.0436(7) Uani 1 1 d .
H38 H 0.2933 0.9007 0.4921 0.052 Uiso 1 1 calc R
C39 C 0.1674(3) 0.7919(2) 0.41517(18) 0.0497(8) Uani 1 1 d .
H39 H 0.0906 0.8231 0.4200 0.060 Uiso 1 1 calc R
C40 C 0.1584(3) 0.7003(2) 0.36556(17) 0.0447(7) Uani 1 1 d .
H40 H 0.0745 0.6677 0.3370 0.054 Uiso 1 1 calc R
C41 C 0.2698(2) 0.65475(19) 0.35653(14) 0.0326(6) Uani 1 1 d .
C42 C 0.2577(3) 0.5546(2) 0.30245(17) 0.0445(7) Uani 1 1 d .
H42A H 0.1661 0.5346 0.2752 0.067 Uiso 1 1 calc R
H42B H 0.2831 0.4993 0.3321 0.067 Uiso 1 1 calc R
H42C H 0.3161 0.5643 0.2647 0.067 Uiso 1 1 calc R
C43 C 0.5314(3) 0.8468(2) 0.50034(17) 0.0467(7) Uani 1 1 d .
H43A H 0.5213 0.9163 0.5247 0.070 Uiso 1 1 calc R
H43B H 0.5994 0.8537 0.4680 0.070 Uiso 1 1 calc R
H43C H 0.5576 0.8043 0.5405 0.070 Uiso 1 1 calc R
C44 C 0.7454(3) 0.6403(2) 0.52047(15) 0.0365(6) Uani 1 1 d .
H44A H 0.7212 0.6967 0.5549 0.055 Uiso 1 1 calc R
H44B H 0.8040 0.6704 0.4880 0.055 Uiso 1 1 calc R
H44C H 0.7910 0.5941 0.5515 0.055 Uiso 1 1 calc R
C1A C 0.0635(3) 0.0675(2) 0.4757(2) 0.0562(8) Uani 1 1 d U
C2A C 0.1416(6) 0.1030(5) 0.5538(4) 0.0547(14) Uani 0.50 1 d PU
C3A C 0.1211(4) 0.0498(3) 0.6126(2) 0.0708(10) Uani 1 1 d U
C4A C 0.0197(7) -0.0285(5) 0.6056(4) 0.0593(17) Uani 0.50 1 d PU
C5A C -0.0384(6) -0.0107(5) 0.4684(4) 0.0509(15) Uani 0.50 1 d PU
C1B C 0.3691(10) 0.4287(7) 1.0179(9) 0.094(3) Uani 0.50 1 d PDU
C2B C 0.3798(15) 0.4013(12) 0.9379(10) 0.116(4) Uani 0.50 1 d PDU
C3B C 0.4876(11) 0.4566(7) 0.9079(6) 0.081(2) Uani 0.50 1 d PDU
C4B C 0.5584(6) 0.5154(5) 0.9496(3) 0.0875(15) Uani 1 1 d DU
C5B C 0.5672(9) 0.5634(7) 1.0339(5) 0.059(2) Uani 0.50 1 d PDU
C6B C 0.6693(11) 0.6488(9) 1.0815(7) 0.092(3) Uani 0.50 1 d PDU
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
O1 Al1 O1 73.16(8) 2_777 .
O1 Al1 C22 108.40(10) 2_777 .
O1 Al1 C22 106.95(11) . .
O1 Al1 N2 145.62(9) 2_777 .
O1 Al1 N2 89.71(8) . .
C22 Al1 N2 105.02(10) . .
O1 Al1 N1 89.48(7) 2_777 .
O1 Al1 N1 146.86(9) . .
C22 Al1 N1 105.24(11) . .
N2 Al1 N1 89.42(8) . .
O1 Al1 Al1 36.66(5) 2_777 2_777
O1 Al1 Al1 36.50(5) . 2_777
C22 Al1 Al1 112.21(9) . 2_777
N2 Al1 Al1 120.64(7) . 2_777
N1 Al1 Al1 121.12(6) . 2_777
C2 N1 C14 115.78(19) . .
C2 N1 Al1 121.94(15) . .
C14 N1 Al1 121.86(14) . .
C4 N2 C6 115.15(19) . .
C4 N2 Al1 122.61(16) . .
C6 N2 Al1 122.01(14) . .
Al1 O1 Al1 106.84(8) 2_777 .
Al1 O1 H1D 126.6 2_777 .
Al1 O1 H1D 126.6 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 122.9(2) . .
N1 C2 C1 120.2(2) . .
C3 C2 C1 116.8(2) . .
C2 C3 C4 126.3(2) . .
C2 C3 H3 116.8 . .
C4 C3 H3 116.8 . .
N2 C4 C3 122.8(2) . .
N2 C4 C5 120.3(2) . .
C3 C4 C5 116.8(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C11 C6 C7 120.7(3) . .
C11 C6 N2 118.2(2) . .
C7 C6 N2 121.1(3) . .
C8 C7 C6 118.0(3) . .
C8 C7 C13 120.4(3) . .
C6 C7 C13 121.7(3) . .
C9 C8 C7 121.7(4) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C10 C9 C8 119.5(3) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.1(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C6 119.0(3) . .
C10 C11 C12 120.7(3) . .
C6 C11 C12 120.3(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C7 C13 H13A 109.5 . .
C7 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C7 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 120.3(2) . .
C15 C14 N1 120.6(2) . .
C19 C14 N1 119.0(2) . .
C14 C15 C16 118.6(3) . .
C14 C15 C21 122.0(2) . .
C16 C15 C21 119.4(3) . .
C17 C16 C15 121.5(3) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 119.7(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 121.2(3) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 118.6(3) . .
C18 C19 C20 120.7(3) . .
C14 C19 C20 120.7(2) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C15 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Al1 C22 H22A 109.5 . .
Al1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Al1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 Al2 O2 73.44(8) . 2_666
O2 Al2 C44 108.52(10) . .
O2 Al2 C44 105.69(10) 2_666 .
O2 Al2 N4 144.73(9) . .
O2 Al2 N4 90.13(7) 2_666 .
C44 Al2 N4 105.88(10) . .
O2 Al2 N3 89.87(7) . .
O2 Al2 N3 148.82(8) 2_666 .
C44 Al2 N3 104.54(10) . .
N4 Al2 N3 88.88(8) . .
O2 Al2 Al2 36.84(5) . 2_666
O2 Al2 Al2 36.59(5) 2_666 2_666
C44 Al2 Al2 111.51(9) . 2_666
N4 Al2 Al2 120.61(7) . 2_666
N3 Al2 Al2 122.26(6) . 2_666
C26 N3 C28 116.38(18) . .
C26 N3 Al2 120.24(15) . .
C28 N3 Al2 122.95(14) . .
C24 N4 C36 116.01(18) . .
C24 N4 Al2 120.48(15) . .
C36 N4 Al2 123.01(14) . .
Al2 O2 Al2 106.56(7) . 2_666
Al2 O2 H2A 126.7 . .
Al2 O2 H2A 126.7 2_666 .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 C25 123.0(2) . .
N4 C24 C23 120.4(2) . .
C25 C24 C23 116.5(2) . .
C26 C25 C24 125.7(2) . .
C26 C25 H25 117.1 . .
C24 C25 H25 117.1 . .
N3 C26 C25 122.5(2) . .
N3 C26 C27 120.3(2) . .
C25 C26 C27 117.1(2) . .
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 . .
C33 C28 C29 120.9(2) . .
C33 C28 N3 118.9(2) . .
C29 C28 N3 120.3(2) . .
C30 C29 C28 118.0(2) . .
C30 C29 C34 120.2(2) . .
C28 C29 C34 121.8(2) . .
C31 C30 C29 121.5(3) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C32 C31 C30 119.8(2) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 121.3(3) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C32 C33 C28 118.6(2) . .
C32 C33 C35 119.7(2) . .
C28 C33 C35 121.8(2) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C37 120.3(2) . .
C41 C36 N4 119.0(2) . .
C37 C36 N4 120.7(2) . .
C38 C37 C36 118.4(3) . .
C38 C37 C43 119.5(2) . .
C36 C37 C43 122.1(2) . .
C39 C38 C37 121.6(3) . .
C39 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C38 C39 C40 119.5(3) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C39 C40 C41 121.1(3) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C40 C41 C36 119.0(2) . .
C40 C41 C42 120.3(2) . .
C36 C41 C42 120.7(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C37 C43 H43A 109.5 . .
C37 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C37 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Al2 C44 H44A 109.5 . .
Al2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Al2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C5A C1A C5A 54.9(5) 2_556 .
C5A C1A C2A 62.7(4) 2_556 .
C5A C1A C2A 117.0(5) . .
C5A C1A C4A 116.2(4) 2_556 2_556
C5A C1A C4A 61.8(4) . 2_556
C2A C1A C4A 178.8(4) . 2_556
C3A C2A C5A 65.9(4) . 2_556
C3A C2A C1A 120.3(5) . .
C5A C2A C1A 54.4(4) 2_556 .
C4A C3A C2A 122.4(5) . .
C4A C3A C5A 62.1(4) . 2_556
C2A C3A C5A 60.9(4) . 2_556
C3A C4A C5A 65.2(4) . 2_556
C3A C4A C1A 117.9(5) . 2_556
C5A C4A C1A 52.7(4) 2_556 2_556
C5A C5A C1A 62.7(6) 2_556 2_556
C5A C5A C1A 62.4(6) 2_556 .
C1A C5A C1A 125.1(5) 2_556 .
C5A C5A C2A 124.8(9) 2_556 2_556
C1A C5A C2A 62.9(5) 2_556 2_556
C1A C5A C2A 168.8(6) . 2_556
C5A C5A C4A 127.1(9) 2_556 2_556
C1A C5A C4A 166.7(6) 2_556 2_556
C1A C5A C4A 65.4(5) . 2_556
C2A C5A C4A 105.6(6) 2_556 2_556
C5A C5A C3A 171.6(7) 2_556 2_556
C1A C5A C3A 116.2(5) 2_556 2_556
C1A C5A C3A 118.1(6) . 2_556
C2A C5A C3A 53.3(4) 2_556 2_556
C4A C5A C3A 52.7(4) 2_556 2_556
C4B C1B C5B 85.6(9) 2_667 2_667
C4B C1B C2B 116.3(13) 2_667 .
C5B C1B C2B 30.9(8) 2_667 .
C4B C1B C6B 138.4(12) 2_667 2_667
C5B C1B C6B 52.9(8) 2_667 2_667
C2B C1B C6B 22.8(8) . 2_667
C5B C2B C6B 160(2) 2_667 2_667
C5B C2B C1B 57.7(15) 2_667 .
C6B C2B C1B 111(2) 2_667 .
C5B C2B C3B 62.2(15) 2_667 .
C6B C2B C3B 129(2) 2_667 .
C1B C2B C3B 119.2(14) . .
C4B C3B C5B 86.1(8) . 2_667
C4B C3B C2B 116.5(12) . .
C5B C3B C2B 30.6(7) 2_667 .
C1B C4B C3B 172.0(12) 2_667 .
C1B C4B C5B 52.7(9) 2_667 .
C3B C4B C5B 135.2(8) . .
C1B C4B C5B 136.1(10) 2_667 2_667
C3B C4B C5B 51.8(7) . 2_667
C5B C4B C5B 83.9(6) . 2_667
C2B C5B C1B 91.4(16) 2_667 2_667
C2B C5B C3B 87.2(17) 2_667 2_667
C1B C5B C3B 170.2(10) 2_667 2_667
C2B C5B C6B 10.2(12) 2_667 .
C1B C5B C6B 86.5(9) 2_667 .
C3B C5B C6B 93.6(8) 2_667 .
C2B C5B C4B 132.7(18) 2_667 .
C1B C5B C4B 41.7(6) 2_667 .
C3B C5B C4B 137.7(8) 2_667 .
C6B C5B C4B 128.2(8) . .
C2B C5B C4B 129.0(18) 2_667 2_667
C1B C5B C4B 137.3(9) 2_667 2_667
C3B C5B C4B 42.0(5) 2_667 2_667
C6B C5B C4B 135.6(7) . 2_667
C4B C5B C4B 96.1(6) . 2_667
C2B C6B C5B 9.7(12) 2_667 .
C2B C6B C1B 45.9(17) 2_667 2_667
C5B C6B C1B 40.6(5) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8625(16) 2_777
Al1 O1 1.8697(17) .
Al1 C22 1.978(3) .
Al1 N2 1.9890(19) .
Al1 N1 1.996(2) .
Al1 Al1 2.9970(13) 2_777
N1 C2 1.338(3) .
N1 C14 1.443(3) .
N2 C4 1.334(3) .
N2 C6 1.445(3) .
O1 Al1 1.8625(16) 2_777
O1 H1D 0.9500 .
C1 C2 1.511(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.391(3) .
C3 C4 1.394(3) .
C3 H3 0.9500 .
C4 C5 1.515(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.394(4) .
C6 C7 1.399(4) .
C7 C8 1.387(5) .
C7 C13 1.505(5) .
C8 C9 1.372(6) .
C8 H8 0.9500 .
C9 C10 1.371(6) .
C9 H9 0.9500 .
C10 C11 1.384(4) .
C10 H10 0.9500 .
C11 C12 1.510(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.397(4) .
C14 C19 1.399(4) .
C15 C16 1.397(4) .
C15 C21 1.497(4) .
C16 C17 1.363(5) .
C16 H16 0.9500 .
C17 C18 1.372(5) .
C17 H17 0.9500 .
C18 C19 1.398(4) .
C18 H18 0.9500 .
C19 C20 1.494(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Al2 O2 1.8585(16) .
Al2 O2 1.8694(16) 2_666
Al2 C44 1.974(3) .
Al2 N4 1.9939(19) .
Al2 N3 1.9985(19) .
Al2 Al2 2.9882(13) 2_666
N3 C26 1.332(3) .
N3 C28 1.451(3) .
N4 C24 1.332(3) .
N4 C36 1.447(3) .
O2 Al2 1.8694(16) 2_666
O2 H2A 0.9500 .
C23 C24 1.512(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.398(3) .
C25 C26 1.397(3) .
C25 H25 0.9500 .
C26 C27 1.511(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.395(4) .
C28 C29 1.402(3) .
C29 C30 1.392(4) .
C29 C34 1.494(4) .
C30 C31 1.375(4) .
C30 H30 0.9500 .
C31 C32 1.366(4) .
C31 H31 0.9500 .
C32 C33 1.391(3) .
C32 H32 0.9500 .
C33 C35 1.501(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C41 1.394(3) .
C36 C37 1.401(3) .
C37 C38 1.391(4) .
C37 C43 1.503(4) .
C38 C39 1.369(4) .
C38 H38 0.9500 .
C39 C40 1.376(4) .
C39 H39 0.9500 .
C40 C41 1.388(4) .
C40 H40 0.9500 .
C41 C42 1.500(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C1A C5A 1.346(8) 2_556
C1A C5A 1.349(7) .
C1A C2A 1.473(8) .
C1A C4A 1.542(9) 2_556
C2A C3A 1.349(8) .
C2A C5A 1.470(9) 2_556
C3A C4A 1.346(8) .
C3A C5A 1.536(7) 2_556
C4A C5A 1.495(9) 2_556
C4A C1A 1.542(9) 2_556
C5A C5A 1.243(12) 2_556
C5A C1A 1.346(8) 2_556
C5A C2A 1.470(9) 2_556
C5A C4A 1.495(9) 2_556
C5A C3A 1.536(7) 2_556
C1B C4B 1.021(11) 2_667
C1B C5B 1.221(15) 2_667
C1B C2B 1.444(17) .
C1B C6B 1.87(2) 2_667
C2B C5B 0.743(17) 2_667
C2B C6B 0.778(16) 2_667
C2B C3B 1.459(17) .
C3B C4B 1.101(9) .
C3B C5B 1.292(13) 2_667
C4B C1B 1.021(11) 2_667
C4B C5B 1.529(10) .
C4B C5B 1.640(10) 2_667
C5B C2B 0.743(17) 2_667
C5B C1B 1.221(15) 2_667
C5B C3B 1.292(13) 2_667
C5B C6B 1.498(14) .
C5B C4B 1.640(10) 2_667
C6B C2B 0.778(17) 2_667
C6B C1B 1.87(2) 2_667
