#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006388.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_7006388
loop_
_publ_author_name
'Ullrich, Matthias'
'Mitzel, Norbert W.'
'Bergander, Klaus'
'Fröhlich, Roland'
_publ_section_title
;
 Organoaluminium complexes with sterically demanding oximato ligands:
 does a bulky and rigid ligand backbone change the aggregation motif?
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              714
_journal_page_last               721
_journal_paper_doi               10.1039/b509511e
_journal_year                    2006
_chemical_formula_sum            'C24 H44 Al2 N2 O2'
_chemical_formula_weight         446.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.920(1)
_cell_length_b                   16.960(1)
_cell_length_c                   29.994(1)
_cell_measurement_temperature    223(2)
_cell_volume                     5555.0(6)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24698
_diffrn_reflns_theta_full        65.01
_diffrn_reflns_theta_max         65.01
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.6692
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1091P)²+1.4992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                8542
_reflns_number_total             9145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509511e.txt
_cod_data_source_block           fro2779
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7006388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.83472(10) 0.56324(7) 0.12709(4) 0.0720(3) Uani 1 1 d . . .
O1 O 0.7413(2) 0.56653(13) 0.07413(7) 0.0632(5) Uani 1 1 d . . .
N1 N 0.6155(3) 0.54573(16) 0.08555(9) 0.0623(6) Uani 1 1 d . . .
C1 C 0.5410(3) 0.60201(18) 0.07662(10) 0.0592(7) Uani 1 1 d . . .
C11 C 0.5519(4) 0.6825(2) 0.05735(16) 0.0889(12) Uani 1 1 d . . .
C12 C 0.4124(5) 0.7086(3) 0.0616(2) 0.1094(17) Uani 1 1 d . . .
H12 H 0.3971 0.7661 0.0604 0.131 Uiso 1 1 calc R . .
C13 C 0.3386(7) 0.6588(5) 0.0285(3) 0.163(3) Uani 1 1 d . . .
H13A H 0.2536 0.6770 0.0271 0.196 Uiso 1 1 calc R . .
H13B H 0.3745 0.6618 -0.0014 0.196 Uiso 1 1 calc R . .
C14 C 0.3444(6) 0.5784(5) 0.0456(2) 0.137(2) Uani 1 1 d . . .
H14A H 0.3898 0.5440 0.0252 0.165 Uiso 1 1 calc R . .
H14B H 0.2623 0.5567 0.0502 0.165 Uiso 1 1 calc R . .
C15 C 0.4091(4) 0.5877(2) 0.08780(14) 0.0769(9) Uani 1 1 d . . .
C16 C 0.3731(4) 0.6667(4) 0.1052(2) 0.120(2) Uani 1 1 d . . .
H16A H 0.4211 0.6832 0.1312 0.144 Uiso 1 1 calc R . .
H16B H 0.2853 0.6712 0.1113 0.144 Uiso 1 1 calc R . .
C17 C 0.6053(7) 0.6809(4) 0.0099(2) 0.143(3) Uani 1 1 d . . .
H17A H 0.5866 0.7301 -0.0050 0.214 Uiso 1 1 calc R . .
H17B H 0.5695 0.6374 -0.0066 0.214 Uiso 1 1 calc R . .
H17C H 0.6934 0.6740 0.0115 0.214 Uiso 1 1 calc R . .
C18 C 0.6319(7) 0.7372(3) 0.0857(3) 0.151(3) Uani 1 1 d . . .
H18A H 0.7171 0.7218 0.0828 0.226 Uiso 1 1 calc R . .
H18B H 0.6073 0.7335 0.1167 0.226 Uiso 1 1 calc R . .
H18C H 0.6221 0.7912 0.0755 0.226 Uiso 1 1 calc R . .
C19 C 0.3851(6) 0.5178(4) 0.1196(3) 0.149(3) Uani 1 1 d . . .
H19A H 0.4146 0.4695 0.1060 0.224 Uiso 1 1 calc R . .
H19B H 0.2978 0.5134 0.1251 0.224 Uiso 1 1 calc R . .
H19C H 0.4276 0.5267 0.1475 0.224 Uiso 1 1 calc R . .
C101 C 0.7436(5) 0.5825(4) 0.18217(16) 0.126(2) Uani 1 1 d . . .
H10A H 0.6612 0.5618 0.1792 0.189 Uiso 1 1 calc R . .
H10B H 0.7398 0.6388 0.1878 0.189 Uiso 1 1 calc R . .
H10C H 0.7846 0.5566 0.2068 0.189 Uiso 1 1 calc R . .
C102 C 0.9798(5) 0.6238(3) 0.1138(2) 0.1133(18) Uani 1 1 d . . .
H10D H 1.0408 0.5898 0.1003 0.170 Uiso 1 1 calc R . .
H10E H 1.0123 0.6461 0.1412 0.170 Uiso 1 1 calc R . .
H10F H 0.9592 0.6660 0.0933 0.170 Uiso 1 1 calc R . .
Al2 Al 0.80429(11) 0.49546(5) 0.03394(3) 0.0641(3) Uani 1 1 d . . .
O2 O 0.8654(2) 0.46016(14) 0.12302(7) 0.0687(6) Uani 1 1 d . . .
N2 N 0.8917(2) 0.43138(15) 0.08048(8) 0.0587(6) Uani 1 1 d . . .
C2 C 0.9584(3) 0.36918(17) 0.08064(10) 0.0562(7) Uani 1 1 d . . .
C21 C 1.0130(3) 0.3287(2) 0.12138(13) 0.0688(8) Uani 1 1 d . . .
C22 C 1.0763(4) 0.2582(2) 0.09868(18) 0.0946(13) Uani 1 1 d . . .
H22 H 1.1380 0.2312 0.1175 0.113 Uiso 1 1 calc R . .
C23 C 0.9777(6) 0.2022(3) 0.0782(2) 0.1211(18) Uani 1 1 d . . .
H23A H 1.0155 0.1537 0.0670 0.145 Uiso 1 1 calc R . .
H23B H 0.9156 0.1883 0.1004 0.145 Uiso 1 1 calc R . .
C24 C 0.9230(6) 0.2482(3) 0.0413(2) 0.1149(17) Uani 1 1 d . . .
H24A H 0.8365 0.2594 0.0473 0.138 Uiso 1 1 calc R . .
H24B H 0.9292 0.2193 0.0131 0.138 Uiso 1 1 calc R . .
C25 C 0.9966(4) 0.3233(2) 0.03960(13) 0.0787(10) Uani 1 1 d . . .
C26 C 1.1274(5) 0.2941(3) 0.0565(2) 0.1195(19) Uani 1 1 d . . .
H26A H 1.1649 0.2551 0.0366 0.143 Uiso 1 1 calc R . .
H26B H 1.1844 0.3375 0.0622 0.143 Uiso 1 1 calc R . .
C27 C 1.1067(4) 0.3836(3) 0.14525(17) 0.1015(14) Uani 1 1 d . . .
H27A H 1.0680 0.4336 0.1520 0.152 Uiso 1 1 calc R . .
H27B H 1.1765 0.3924 0.1259 0.152 Uiso 1 1 calc R . .
H27C H 1.1340 0.3589 0.1727 0.152 Uiso 1 1 calc R . .
C28 C 0.9205(4) 0.3030(3) 0.15640(14) 0.0919(13) Uani 1 1 d . . .
H28A H 0.8892 0.3491 0.1718 0.138 Uiso 1 1 calc R . .
H28B H 0.9598 0.2681 0.1776 0.138 Uiso 1 1 calc R . .
H28C H 0.8533 0.2755 0.1420 0.138 Uiso 1 1 calc R . .
C29 C 1.0010(7) 0.3660(4) -0.00443(17) 0.136(3) Uani 1 1 d . . .
H29A H 0.9206 0.3649 -0.0182 0.204 Uiso 1 1 calc R . .
H29B H 1.0597 0.3404 -0.0239 0.204 Uiso 1 1 calc R . .
H29C H 1.0255 0.4203 0.0004 0.204 Uiso 1 1 calc R . .
C201 C 0.9178(5) 0.5580(3) -0.00169(16) 0.1091(16) Uani 1 1 d . . .
H20A H 0.8856 0.6109 -0.0053 0.164 Uiso 1 1 calc R . .
H20B H 0.9277 0.5337 -0.0308 0.164 Uiso 1 1 calc R . .
H20C H 0.9965 0.5603 0.0132 0.164 Uiso 1 1 calc R . .
C202 C 0.6762(5) 0.4339(2) 0.00666(13) 0.0942(13) Uani 1 1 d . . .
H20D H 0.6596 0.3878 0.0248 0.141 Uiso 1 1 calc R . .
H20E H 0.7019 0.4174 -0.0228 0.141 Uiso 1 1 calc R . .
H20F H 0.6025 0.4656 0.0043 0.141 Uiso 1 1 calc R . .
Al3 Al 0.69689(9) 0.03188(6) 0.12481(3) 0.0661(3) Uani 1 1 d . . .
O3 O 0.80307(18) 0.01597(11) 0.17282(6) 0.0530(4) Uani 1 1 d . . .
N3 N 0.9305(2) 0.02991(15) 0.15750(9) 0.0570(6) Uani 1 1 d . . .
C3 C 0.9936(3) -0.03222(18) 0.16016(11) 0.0565(7) Uani 1 1 d . . .
C31 C 0.9669(3) -0.11629(18) 0.17501(12) 0.0633(8) Uani 1 1 d . . .
C32 C 1.0905(4) -0.1553(2) 0.16304(17) 0.0886(13) Uani 1 1 d . . .
H32 H 1.1044 -0.2059 0.1787 0.106 Uiso 1 1 calc R . .
C33 C 1.1061(6) -0.1615(3) 0.1122(2) 0.120(2) Uani 1 1 d . . .
H33A H 1.0325 -0.1829 0.0980 0.144 Uiso 1 1 calc R . .
H33B H 1.1767 -0.1944 0.1043 0.144 Uiso 1 1 calc R . .
C34 C 1.1273(6) -0.0743(3) 0.0989(2) 0.136(3) Uani 1 1 d . . .
H34A H 1.0615 -0.0553 0.0795 0.164 Uiso 1 1 calc R . .
H34B H 1.2058 -0.0680 0.0835 0.164 Uiso 1 1 calc R . .
C35 C 1.1275(3) -0.0292(3) 0.1443(2) 0.1005(17) Uani 1 1 d . . .
C36 C 1.1824(4) -0.0920(3) 0.1756(2) 0.123(2) Uani 1 1 d . . .
H36A H 1.2666 -0.1062 0.1677 0.148 Uiso 1 1 calc R . .
H36B H 1.1776 -0.0770 0.2071 0.148 Uiso 1 1 calc R . .
C37 C 0.8580(4) -0.1541(2) 0.1525(2) 0.0988(15) Uani 1 1 d . . .
H37A H 0.7831 -0.1328 0.1650 0.148 Uiso 1 1 calc R . .
H37B H 0.8604 -0.2106 0.1572 0.148 Uiso 1 1 calc R . .
H37C H 0.8607 -0.1430 0.1207 0.148 Uiso 1 1 calc R . .
C38 C 0.9464(6) -0.1191(3) 0.22489(15) 0.1045(16) Uani 1 1 d . . .
H38A H 1.0099 -0.0891 0.2398 0.157 Uiso 1 1 calc R . .
H38B H 0.9491 -0.1734 0.2350 0.157 Uiso 1 1 calc R . .
H38C H 0.8670 -0.0966 0.2319 0.157 Uiso 1 1 calc R . .
C39 C 1.1830(4) 0.0518(3) 0.1445(3) 0.166(4) Uani 1 1 d . . .
H39A H 1.1348 0.0864 0.1257 0.249 Uiso 1 1 calc R . .
H39B H 1.2661 0.0491 0.1332 0.249 Uiso 1 1 calc R . .
H39C H 1.1840 0.0721 0.1747 0.249 Uiso 1 1 calc R . .
C301 C 0.7717(5) 0.0158(3) 0.06636(13) 0.1059(17) Uani 1 1 d . . .
H30A H 0.7098 0.0212 0.0434 0.159 Uiso 1 1 calc R . .
H30B H 0.8069 -0.0367 0.0650 0.159 Uiso 1 1 calc R . .
H30C H 0.8355 0.0547 0.0617 0.159 Uiso 1 1 calc R . .
C302 C 0.5475(4) -0.0288(3) 0.1402(2) 0.1122(17) Uani 1 1 d . . .
H30D H 0.5691 -0.0835 0.1454 0.168 Uiso 1 1 calc R . .
H30E H 0.4895 -0.0257 0.1157 0.168 Uiso 1 1 calc R . .
H30F H 0.5108 -0.0069 0.1669 0.168 Uiso 1 1 calc R . .
Al4 Al 0.76705(9) 0.08416(5) 0.21879(3) 0.0574(2) Uani 1 1 d . . .
O4 O 0.6804(2) 0.13591(13) 0.13527(6) 0.0626(5) Uani 1 1 d . . .
N4 N 0.6710(2) 0.15901(13) 0.17999(7) 0.0472(5) Uani 1 1 d . . .
C4 C 0.5991(2) 0.21691(15) 0.18715(9) 0.0485(6) Uani 1 1 d . . .
C41 C 0.5164(3) 0.2577(2) 0.15316(11) 0.0663(8) Uani 1 1 d . . .
C42 C 0.4504(4) 0.3172(2) 0.18530(15) 0.0812(10) Uani 1 1 d . . .
H42 H 0.4137 0.3630 0.1698 0.097 Uiso 1 1 calc R . .
C43 C 0.3614(4) 0.2742(3) 0.21593(18) 0.1012(14) Uani 1 1 d . . .
H43A H 0.3110 0.3113 0.2330 0.121 Uiso 1 1 calc R . .
H43B H 0.3079 0.2386 0.1991 0.121 Uiso 1 1 calc R . .
C44 C 0.4485(4) 0.2287(3) 0.24608(15) 0.0913(13) Uani 1 1 d . . .
H44A H 0.4381 0.1717 0.2420 0.110 Uiso 1 1 calc R . .
H44B H 0.4336 0.2416 0.2775 0.110 Uiso 1 1 calc R . .
C45 C 0.5768(4) 0.25431(19) 0.23208(11) 0.0670(8) Uani 1 1 d . . .
C46 C 0.5515(5) 0.3393(2) 0.21730(16) 0.0885(12) Uani 1 1 d . . .
H46A H 0.5228 0.3729 0.2418 0.106 Uiso 1 1 calc R . .
H46B H 0.6218 0.3637 0.2024 0.106 Uiso 1 1 calc R . .
C47 C 0.4296(4) 0.1987(3) 0.13038(16) 0.0982(14) Uani 1 1 d . . .
H47A H 0.4741 0.1696 0.1078 0.147 Uiso 1 1 calc R . .
H47B H 0.3624 0.2271 0.1166 0.147 Uiso 1 1 calc R . .
H47C H 0.3976 0.1623 0.1524 0.147 Uiso 1 1 calc R . .
C48 C 0.5878(4) 0.3024(3) 0.11754(15) 0.1012(16) Uani 1 1 d . . .
H48A H 0.6398 0.2659 0.1014 0.152 Uiso 1 1 calc R . .
H48B H 0.6380 0.3425 0.1316 0.152 Uiso 1 1 calc R . .
H48C H 0.5309 0.3272 0.0970 0.152 Uiso 1 1 calc R . .
C49 C 0.6782(5) 0.2455(3) 0.26714(13) 0.0944(13) Uani 1 1 d . . .
H49A H 0.6821 0.1911 0.2770 0.142 Uiso 1 1 calc R . .
H49B H 0.6604 0.2794 0.2924 0.142 Uiso 1 1 calc R . .
H49C H 0.7561 0.2606 0.2542 0.142 Uiso 1 1 calc R . .
C401 C 0.9185(5) 0.1251(3) 0.24474(16) 0.1041(17) Uani 1 1 d . . .
H40A H 0.9759 0.0821 0.2491 0.156 Uiso 1 1 calc R . .
H40B H 0.9007 0.1496 0.2732 0.156 Uiso 1 1 calc R . .
H40C H 0.9541 0.1639 0.2248 0.156 Uiso 1 1 calc R . .
C402 C 0.6476(6) 0.0270(3) 0.25481(16) 0.116(2) Uani 1 1 d . . .
H40D H 0.5991 -0.0070 0.2357 0.175 Uiso 1 1 calc R . .
H40E H 0.5943 0.0643 0.2698 0.175 Uiso 1 1 calc R . .
H40F H 0.6901 -0.0047 0.2768 0.175 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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
O2 Al1 O1 94.17(11) . . ?
O2 Al1 C102 110.71(18) . . ?
O1 Al1 C102 104.7(2) . . ?
O2 Al1 C101 108.5(2) . . ?
O1 Al1 C101 115.49(17) . . ?
C102 Al1 C101 120.2(3) . . ?
N1 O1 Al2 110.35(18) . . ?
N1 O1 Al1 107.71(17) . . ?
Al2 O1 Al1 109.25(11) . . ?
C1 N1 O1 111.6(3) . . ?
N1 C1 C11 135.5(4) . . ?
N1 C1 C15 116.3(3) . . ?
C11 C1 C15 108.2(3) . . ?
C1 C11 C18 112.7(4) . . ?
C1 C11 C17 112.0(4) . . ?
C18 C11 C17 107.9(5) . . ?
C1 C11 C12 98.5(4) . . ?
C18 C11 C12 109.5(5) . . ?
C17 C11 C12 116.2(5) . . ?
C13 C12 C16 98.5(5) . . ?
C13 C12 C11 107.4(5) . . ?
C16 C12 C11 101.8(4) . . ?
C14 C13 C12 105.4(6) . . ?
C13 C14 C15 103.0(6) . . ?
C14 C15 C16 105.9(5) . . ?
C14 C15 C1 106.8(4) . . ?
C16 C15 C1 100.7(3) . . ?
C14 C15 C19 111.8(5) . . ?
C16 C15 C19 115.4(5) . . ?
C1 C15 C19 115.2(4) . . ?
C15 C16 C12 92.5(4) . . ?
O1 Al2 C202 111.21(17) . . ?
O1 Al2 C201 103.94(18) . . ?
C202 Al2 C201 121.5(2) . . ?
O1 Al2 N2 94.41(10) . . ?
C202 Al2 N2 110.28(16) . . ?
C201 Al2 N2 111.88(18) . . ?
N2 O2 Al1 116.35(18) . . ?
C2 N2 O2 113.7(2) . . ?
C2 N2 Al2 135.8(2) . . ?
O2 N2 Al2 110.35(17) . . ?
N2 C2 C25 125.2(3) . . ?
N2 C2 C21 126.6(3) . . ?
C25 C2 C21 108.2(3) . . ?
C28 C21 C2 115.0(3) . . ?
C28 C21 C22 112.4(3) . . ?
C2 C21 C22 99.9(3) . . ?
C28 C21 C27 106.9(4) . . ?
C2 C21 C27 110.9(3) . . ?
C22 C21 C27 111.9(3) . . ?
C26 C22 C21 102.9(3) . . ?
C26 C22 C23 99.8(5) . . ?
C21 C22 C23 109.7(4) . . ?
C24 C23 C22 104.6(4) . . ?
C23 C24 C25 104.8(5) . . ?
C24 C25 C29 117.0(5) . . ?
C24 C25 C2 105.0(3) . . ?
C29 C25 C2 118.3(3) . . ?
C24 C25 C26 101.8(4) . . ?
C29 C25 C26 113.5(4) . . ?
C2 C25 C26 98.5(3) . . ?
C22 C26 C25 93.5(4) . . ?
O4 Al3 O3 93.97(10) . . ?
O4 Al3 C301 109.6(2) . . ?
O3 Al3 C301 114.33(15) . . ?
O4 Al3 C302 112.70(18) . . ?
O3 Al3 C302 104.87(19) . . ?
C301 Al3 C302 118.7(2) . . ?
N3 O3 Al4 109.38(16) . . ?
N3 O3 Al3 108.67(15) . . ?
Al4 O3 Al3 110.71(11) . . ?
C3 N3 O3 111.0(2) . . ?
N3 C3 C31 134.2(3) . . ?
N3 C3 C35 118.1(3) . . ?
C31 C3 C35 107.7(3) . . ?
C37 C31 C38 108.2(4) . . ?
C37 C31 C3 114.6(3) . . ?
C38 C31 C3 110.3(3) . . ?
C37 C31 C32 113.7(3) . . ?
C38 C31 C32 110.2(4) . . ?
C3 C31 C32 99.6(3) . . ?
C36 C32 C33 102.7(4) . . ?
C36 C32 C31 102.5(3) . . ?
C33 C32 C31 110.9(4) . . ?
C32 C33 C34 101.9(4) . . ?
C33 C34 C35 104.2(4) . . ?
C39 C35 C3 114.4(4) . . ?
C39 C35 C36 118.3(5) . . ?
C3 C35 C36 99.1(3) . . ?
C39 C35 C34 116.9(5) . . ?
C3 C35 C34 104.6(4) . . ?
C36 C35 C34 101.0(4) . . ?
C32 C36 C35 94.7(4) . . ?
O3 Al4 C402 104.20(17) . . ?
O3 Al4 C401 109.88(18) . . ?
C402 Al4 C401 121.4(3) . . ?
O3 Al4 N4 94.27(9) . . ?
C402 Al4 N4 106.5(2) . . ?
C401 Al4 N4 116.51(16) . . ?
N4 O4 Al3 116.61(16) . . ?
C4 N4 O4 114.9(2) . . ?
C4 N4 Al4 135.06(19) . . ?
O4 N4 Al4 109.77(16) . . ?
N4 C4 C45 125.0(3) . . ?
N4 C4 C41 126.9(3) . . ?
C45 C4 C41 108.1(3) . . ?
C48 C41 C4 113.0(3) . . ?
C48 C41 C47 109.1(4) . . ?
C4 C41 C47 111.5(3) . . ?
C48 C41 C42 110.2(3) . . ?
C4 C41 C42 98.8(3) . . ?
C47 C41 C42 114.1(3) . . ?
C46 C42 C43 101.7(4) . . ?
C46 C42 C41 102.4(3) . . ?
C43 C42 C41 110.8(3) . . ?
C44 C43 C42 101.7(3) . . ?
C43 C44 C45 105.4(3) . . ?
C4 C45 C44 105.9(3) . . ?
C4 C45 C49 117.1(3) . . ?
C44 C45 C49 116.5(4) . . ?
C4 C45 C46 99.6(3) . . ?
C44 C45 C46 100.5(3) . . ?
C49 C45 C46 114.8(3) . . ?
C42 C46 C45 94.7(3) . . ?
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
Al1 O2 1.784(3) . ?
Al1 O1 1.889(2) . ?
Al1 C102 1.929(6) . ?
Al1 C101 1.956(5) . ?
O1 N1 1.458(4) . ?
O1 Al2 1.838(2) . ?
N1 C1 1.282(4) . ?
C1 C11 1.487(5) . ?
C1 C15 1.499(5) . ?
C11 C18 1.533(7) . ?
C11 C17 1.537(7) . ?
C11 C12 1.592(7) . ?
C12 C13 1.531(9) . ?
C12 C16 1.550(8) . ?
C13 C14 1.457(10) . ?
C14 C15 1.459(6) . ?
C15 C16 1.491(7) . ?
C15 C19 1.544(7) . ?
Al2 C202 1.928(5) . ?
Al2 C201 1.950(5) . ?
Al2 N2 2.010(3) . ?
O2 N2 1.396(3) . ?
N2 C2 1.282(4) . ?
C2 C25 1.515(5) . ?
C2 C21 1.523(4) . ?
C21 C28 1.521(5) . ?
C21 C22 1.540(6) . ?
C21 C27 1.558(6) . ?
C22 C26 1.512(7) . ?
C22 C23 1.561(8) . ?
C23 C24 1.479(8) . ?
C24 C25 1.507(7) . ?
C25 C29 1.507(7) . ?
C25 C26 1.595(7) . ?
Al3 O4 1.801(2) . ?
Al3 O3 1.868(2) . ?
Al3 C301 1.953(4) . ?
Al3 C302 1.983(5) . ?
O3 N3 1.485(3) . ?
O3 Al4 1.842(2) . ?
N3 C3 1.261(4) . ?
C3 C31 1.522(4) . ?
C3 C35 1.539(5) . ?
C31 C37 1.511(5) . ?
C31 C38 1.514(6) . ?
C31 C32 1.545(5) . ?
C32 C36 1.517(7) . ?
C32 C33 1.539(7) . ?
C33 C34 1.548(7) . ?
C34 C35 1.561(9) . ?
C35 C39 1.500(7) . ?
C35 C36 1.541(6) . ?
Al4 C402 1.951(5) . ?
Al4 C401 1.956(5) . ?
Al4 N4 2.016(2) . ?
O4 N4 1.401(3) . ?
N4 C4 1.275(4) . ?
C4 C45 1.509(4) . ?
C4 C41 1.528(4) . ?
C41 C48 1.524(5) . ?
C41 C47 1.538(6) . ?
C41 C42 1.571(5) . ?
C42 C46 1.510(6) . ?
C42 C43 1.524(6) . ?
C43 C44 1.523(7) . ?
C44 C45 1.526(6) . ?
C45 C49 1.534(6) . ?
C45 C46 1.534(5) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 N1 85.99(18) . . . . ?
C102 Al1 O1 N1 -161.3(2) . . . . ?
C101 Al1 O1 N1 -26.8(3) . . . . ?
O2 Al1 O1 Al2 -33.89(15) . . . . ?
C102 Al1 O1 Al2 78.8(2) . . . . ?
C101 Al1 O1 Al2 -146.7(2) . . . . ?
Al2 O1 N1 C1 -121.9(2) . . . . ?
Al1 O1 N1 C1 118.9(2) . . . . ?
O1 N1 C1 C11 0.4(5) . . . . ?
O1 N1 C1 C15 -178.9(3) . . . . ?
N1 C1 C11 C18 -62.2(6) . . . . ?
C15 C1 C11 C18 117.2(5) . . . . ?
N1 C1 C11 C17 59.8(6) . . . . ?
C15 C1 C11 C17 -120.8(5) . . . . ?
N1 C1 C11 C12 -177.5(4) . . . . ?
C15 C1 C11 C12 1.9(4) . . . . ?
C1 C11 C12 C13 -68.8(5) . . . . ?
C18 C11 C12 C13 173.4(5) . . . . ?
C17 C11 C12 C13 50.8(6) . . . . ?
C1 C11 C12 C16 34.1(5) . . . . ?
C18 C11 C12 C16 -83.7(5) . . . . ?
C17 C11 C12 C16 153.8(5) . . . . ?
C16 C12 C13 C14 -37.9(7) . . . . ?
C11 C12 C13 C14 67.4(7) . . . . ?
C12 C13 C14 C15 4.8(8) . . . . ?
C13 C14 C15 C16 32.4(7) . . . . ?
C13 C14 C15 C1 -74.3(6) . . . . ?
C13 C14 C15 C19 158.9(6) . . . . ?
N1 C1 C15 C14 -109.1(5) . . . . ?
C11 C1 C15 C14 71.4(5) . . . . ?
N1 C1 C15 C16 140.6(4) . . . . ?
C11 C1 C15 C16 -38.9(4) . . . . ?
N1 C1 C15 C19 15.7(6) . . . . ?
C11 C1 C15 C19 -163.8(5) . . . . ?
C14 C15 C16 C12 -54.2(5) . . . . ?
C1 C15 C16 C12 56.8(4) . . . . ?
C19 C15 C16 C12 -178.4(5) . . . . ?
C13 C12 C16 C15 53.3(5) . . . . ?
C11 C12 C16 C15 -56.6(4) . . . . ?
N1 O1 Al2 C202 16.0(2) . . . . ?
Al1 O1 Al2 C202 134.22(17) . . . . ?
N1 O1 Al2 C201 148.4(2) . . . . ?
Al1 O1 Al2 C201 -93.4(2) . . . . ?
N1 O1 Al2 N2 -97.78(18) . . . . ?
Al1 O1 Al2 N2 20.46(15) . . . . ?
O1 Al1 O2 N2 40.5(2) . . . . ?
C102 Al1 O2 N2 -66.9(3) . . . . ?
C101 Al1 O2 N2 159.2(3) . . . . ?
Al1 O2 N2 C2 153.5(2) . . . . ?
Al1 O2 N2 Al2 -30.3(3) . . . . ?
O1 Al2 N2 C2 179.1(3) . . . . ?
C202 Al2 N2 C2 64.6(4) . . . . ?
C201 Al2 N2 C2 -73.9(4) . . . . ?
O1 Al2 N2 O2 4.1(2) . . . . ?
C202 Al2 N2 O2 -110.5(3) . . . . ?
C201 Al2 N2 O2 111.0(3) . . . . ?
O2 N2 C2 C25 177.2(3) . . . . ?
Al2 N2 C2 C25 2.3(6) . . . . ?
O2 N2 C2 C21 -2.9(5) . . . . ?
Al2 N2 C2 C21 -177.8(3) . . . . ?
N2 C2 C21 C28 57.4(5) . . . . ?
C25 C2 C21 C28 -122.7(4) . . . . ?
N2 C2 C21 C22 178.0(3) . . . . ?
C25 C2 C21 C22 -2.1(4) . . . . ?
N2 C2 C21 C27 -63.9(5) . . . . ?
C25 C2 C21 C27 116.0(4) . . . . ?
C28 C21 C22 C26 161.3(4) . . . . ?
C2 C21 C22 C26 38.9(4) . . . . ?
C27 C21 C22 C26 -78.4(5) . . . . ?
C28 C21 C22 C23 55.8(5) . . . . ?
C2 C21 C22 C23 -66.6(4) . . . . ?
C27 C21 C22 C23 176.1(4) . . . . ?
C26 C22 C23 C24 -39.8(5) . . . . ?
C21 C22 C23 C24 67.7(5) . . . . ?
C22 C23 C24 C25 4.4(5) . . . . ?
C23 C24 C25 C29 154.8(4) . . . . ?
C23 C24 C25 C2 -71.8(5) . . . . ?
C23 C24 C25 C26 30.5(5) . . . . ?
N2 C2 C25 C24 -107.9(4) . . . . ?
C21 C2 C25 C24 72.1(4) . . . . ?
N2 C2 C25 C29 24.8(6) . . . . ?
C21 C2 C25 C29 -155.1(5) . . . . ?
N2 C2 C25 C26 147.3(4) . . . . ?
C21 C2 C25 C26 -32.6(4) . . . . ?
C21 C22 C26 C25 -57.9(4) . . . . ?
C23 C22 C26 C25 55.0(4) . . . . ?
C24 C25 C26 C22 -53.7(4) . . . . ?
C29 C25 C26 C22 179.7(4) . . . . ?
C2 C25 C26 C22 53.7(4) . . . . ?
O4 Al3 O3 N3 -88.13(17) . . . . ?
C301 Al3 O3 N3 25.5(3) . . . . ?
C302 Al3 O3 N3 157.1(2) . . . . ?
O4 Al3 O3 Al4 32.02(13) . . . . ?
C301 Al3 O3 Al4 145.6(2) . . . . ?
C302 Al3 O3 Al4 -82.74(19) . . . . ?
Al4 O3 N3 C3 122.6(2) . . . . ?
Al3 O3 N3 C3 -116.4(2) . . . . ?
O3 N3 C3 C31 0.6(5) . . . . ?
O3 N3 C3 C35 178.3(3) . . . . ?
N3 C3 C31 C37 52.8(6) . . . . ?
C35 C3 C31 C37 -125.1(4) . . . . ?
N3 C3 C31 C38 -69.6(5) . . . . ?
C35 C3 C31 C38 112.5(4) . . . . ?
N3 C3 C31 C32 174.5(4) . . . . ?
C35 C3 C31 C32 -3.4(4) . . . . ?
C37 C31 C32 C36 160.9(4) . . . . ?
C38 C31 C32 C36 -77.4(4) . . . . ?
C3 C31 C32 C36 38.5(4) . . . . ?
C37 C31 C32 C33 51.8(5) . . . . ?
C38 C31 C32 C33 173.5(4) . . . . ?
C3 C31 C32 C33 -70.5(4) . . . . ?
C36 C32 C33 C34 -37.5(5) . . . . ?
C31 C32 C33 C34 71.4(5) . . . . ?
C32 C33 C34 C35 2.6(6) . . . . ?
N3 C3 C35 C39 23.1(7) . . . . ?
C31 C3 C35 C39 -158.6(5) . . . . ?
N3 C3 C35 C36 150.0(4) . . . . ?
C31 C3 C35 C36 -31.8(5) . . . . ?
N3 C3 C35 C34 -106.0(4) . . . . ?
C31 C3 C35 C34 72.2(4) . . . . ?
C33 C34 C35 C39 162.0(4) . . . . ?
C33 C34 C35 C3 -70.4(5) . . . . ?
C33 C34 C35 C36 32.2(5) . . . . ?
C33 C32 C36 C35 56.8(5) . . . . ?
C31 C32 C36 C35 -58.3(5) . . . . ?
C39 C35 C36 C32 177.4(5) . . . . ?
C3 C35 C36 C32 53.3(5) . . . . ?
C34 C35 C36 C32 -53.6(5) . . . . ?
N3 O3 Al4 C402 -150.5(2) . . . . ?
Al3 O3 Al4 C402 89.8(2) . . . . ?
N3 O3 Al4 C401 -18.9(2) . . . . ?
Al3 O3 Al4 C401 -138.64(18) . . . . ?
N3 O3 Al4 N4 101.28(16) . . . . ?
Al3 O3 Al4 N4 -18.44(12) . . . . ?
O3 Al3 O4 N4 -40.1(2) . . . . ?
C301 Al3 O4 N4 -157.6(2) . . . . ?
C302 Al3 O4 N4 67.9(3) . . . . ?
Al3 O4 N4 C4 -144.0(2) . . . . ?
Al3 O4 N4 Al4 31.2(2) . . . . ?
O3 Al4 N4 C4 167.6(3) . . . . ?
C402 Al4 N4 C4 61.5(3) . . . . ?
C401 Al4 N4 C4 -77.6(3) . . . . ?
O3 Al4 N4 O4 -6.25(18) . . . . ?
C402 Al4 N4 O4 -112.4(2) . . . . ?
C401 Al4 N4 O4 108.5(2) . . . . ?
O4 N4 C4 C45 -177.8(3) . . . . ?
Al4 N4 C4 C45 8.5(4) . . . . ?
O4 N4 C4 C41 5.5(4) . . . . ?
Al4 N4 C4 C41 -168.2(2) . . . . ?
N4 C4 C41 C48 -67.3(5) . . . . ?
C45 C4 C41 C48 115.6(4) . . . . ?
N4 C4 C41 C47 56.0(4) . . . . ?
C45 C4 C41 C47 -121.1(3) . . . . ?
N4 C4 C41 C42 176.3(3) . . . . ?
C45 C4 C41 C42 -0.8(3) . . . . ?
C48 C41 C42 C46 -82.1(4) . . . . ?
C4 C41 C42 C46 36.4(4) . . . . ?
C47 C41 C42 C46 154.8(3) . . . . ?
C48 C41 C42 C43 170.2(4) . . . . ?
C4 C41 C42 C43 -71.3(4) . . . . ?
C47 C41 C42 C43 47.0(5) . . . . ?
C46 C42 C43 C44 -38.6(4) . . . . ?
C41 C42 C43 C44 69.6(4) . . . . ?
C42 C43 C44 C45 3.8(4) . . . . ?
N4 C4 C45 C44 -107.3(4) . . . . ?
C41 C4 C45 C44 69.8(3) . . . . ?
N4 C4 C45 C49 24.5(5) . . . . ?
C41 C4 C45 C49 -158.3(3) . . . . ?
N4 C4 C45 C46 148.8(3) . . . . ?
C41 C4 C45 C46 -34.0(4) . . . . ?
C43 C44 C45 C4 -71.8(4) . . . . ?
C43 C44 C45 C49 156.1(3) . . . . ?
C43 C44 C45 C46 31.4(4) . . . . ?
C43 C42 C46 C45 57.4(4) . . . . ?
C41 C42 C46 C45 -57.2(4) . . . . ?
C4 C45 C46 C42 54.7(3) . . . . ?
C44 C45 C46 C42 -53.6(4) . . . . ?
C49 C45 C46 C42 -179.4(3) . . . . ?
