#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:42:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179124 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308660.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_4308660
loop_
_publ_author_name
'Donald J. Darensbourg'
'Damon R. Billodeaux'
_publ_contact_author_name        'Donald J. Darensbourg'
_publ_section_title
;
Aluminum Salen Complexes and Tetrabutylammonium Salts: A Binary Catalytic
System for Production of Polycarbonates from CO2 and Cyclohexene Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1433
_journal_page_last               1442
_journal_paper_doi               10.1021/ic048508g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C38 H51 Al N2 O3'
_chemical_formula_sum            'C38 H51 Al N2 O3'
_chemical_formula_weight         610.79
_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                111.451(10)
_cell_angle_beta                 109.693(9)
_cell_angle_gamma                95.296(9)
_cell_formula_units_Z            2
_cell_length_a                   11.608(6)
_cell_length_b                   11.909(6)
_cell_length_c                   15.176(7)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      50.012
_cell_measurement_theta_min      5.610
_cell_volume                     1781.9(15)
_computing_cell_refinement       'Bruker SMART 1000'
_computing_data_collection       'Bruker SMART 1000'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'psi 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11761
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                5295
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048508gsi20041027_113046_1.cif
_cod_data_source_block           complex14
_cod_database_code               4308660
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45161(6) 0.78848(6) 0.05555(5) 0.01618(16) Uani 1 1 d . . .
O1 O 0.40471(13) 0.92760(13) 0.11401(11) 0.0195(3) Uani 1 1 d . . .
O2 O 0.29344(13) 0.71259(13) -0.03321(11) 0.0211(3) Uani 1 1 d . . .
O3 O 0.50691(14) 0.73950(14) 0.15420(11) 0.0231(4) Uani 1 1 d . . .
N1 N 0.59946(16) 0.89269(16) 0.06064(13) 0.0178(4) Uani 1 1 d . . .
N2 N 0.50925(16) 0.65749(16) -0.03365(13) 0.0169(4) Uani 1 1 d . . .
C1 C 0.4709(2) 1.0426(2) 0.17889(15) 0.0190(5) Uani 1 1 d . . .
C2 C 0.4216(2) 1.1247(2) 0.24360(16) 0.0189(5) Uani 1 1 d . . .
C3 C 0.4973(2) 1.2435(2) 0.31013(16) 0.0211(5) Uani 1 1 d . . .
H3 H 0.4651 1.2979 0.3542 0.025 Uiso 1 1 calc R . .
C4 C 0.6181(2) 1.2902(2) 0.31775(16) 0.0214(5) Uani 1 1 d . . .
C5 C 0.6619(2) 1.2105(2) 0.25197(16) 0.0223(5) Uani 1 1 d . . .
H5 H 0.7415 1.2390 0.2526 0.027 Uiso 1 1 calc R . .
C6 C 0.5912(2) 1.0873(2) 0.18356(16) 0.0201(5) Uani 1 1 d . . .
C7 C 0.6449(2) 1.0099(2) 0.11920(16) 0.0208(5) Uani 1 1 d . . .
H7 H 0.7208 1.0484 0.1198 0.025 Uiso 1 1 calc R . .
C8 C 0.6678(2) 0.8262(2) -0.00025(16) 0.0207(5) Uani 1 1 d . . .
H8A H 0.7593 0.8666 0.0354 0.025 Uiso 1 1 calc R . .
H8B H 0.6362 0.8268 -0.0693 0.025 Uiso 1 1 calc R . .
C9 C 0.64384(19) 0.6936(2) -0.01035(16) 0.0192(5) Uani 1 1 d . . .
H9A H 0.6643 0.6379 -0.0668 0.023 Uiso 1 1 calc R . .
H9B H 0.6958 0.6898 0.0549 0.023 Uiso 1 1 calc R . .
C10 C 0.44160(19) 0.5490(2) -0.10216(15) 0.0180(4) Uani 1 1 d . . .
H10 H 0.4827 0.4907 -0.1329 0.022 Uiso 1 1 calc R . .
C11 C 0.30639(19) 0.51027(19) -0.13540(15) 0.0183(4) Uani 1 1 d . . .
C12 C 0.2367(2) 0.59541(19) -0.10140(15) 0.0183(4) Uani 1 1 d . . .
C13 C 0.10310(19) 0.5545(2) -0.14364(16) 0.0188(5) Uani 1 1 d . . .
C14 C 0.0480(2) 0.4317(2) -0.21619(16) 0.0220(5) Uani 1 1 d . . .
H14 H -0.0414 0.4041 -0.2440 0.026 Uiso 1 1 calc R . .
C15 C 0.1151(2) 0.3461(2) -0.25098(16) 0.0197(5) Uani 1 1 d . . .
C16 C 0.2452(2) 0.3883(2) -0.20931(16) 0.0202(5) Uani 1 1 d . . .
H16 H 0.2941 0.3330 -0.2315 0.024 Uiso 1 1 calc R . .
C17 C 0.6932(2) 1.4221(2) 0.39781(17) 0.0250(5) Uani 1 1 d . . .
C18 C 0.7154(3) 1.4318(2) 0.50630(17) 0.0367(6) Uani 1 1 d . . .
H18A H 0.6340 1.4137 0.5107 0.055 Uiso 1 1 calc R . .
H18B H 0.7636 1.5161 0.5578 0.055 Uiso 1 1 calc R . .
H18C H 0.7629 1.3716 0.5196 0.055 Uiso 1 1 calc R . .
C19 C 0.8217(2) 1.4553(2) 0.39394(19) 0.0325(6) Uani 1 1 d . . .
H19A H 0.8718 1.3979 0.4095 0.049 Uiso 1 1 calc R . .
H19B H 0.8664 1.5408 0.4450 0.049 Uiso 1 1 calc R . .
H19C H 0.8091 1.4484 0.3248 0.049 Uiso 1 1 calc R . .
C20 C 0.6190(2) 1.5166(2) 0.37872(18) 0.0302(6) Uani 1 1 d . . .
H20A H 0.6050 1.5122 0.3100 0.045 Uiso 1 1 calc R . .
H20B H 0.6670 1.6006 0.4312 0.045 Uiso 1 1 calc R . .
H20C H 0.5374 1.4976 0.3827 0.045 Uiso 1 1 calc R . .
C21 C 0.2899(2) 1.0821(2) 0.23946(16) 0.0204(5) Uani 1 1 d . . .
C22 C 0.2840(2) 0.9714(2) 0.26761(18) 0.0249(5) Uani 1 1 d . . .
H22A H 0.2937 0.8997 0.2150 0.037 Uiso 1 1 calc R . .
H22B H 0.2024 0.9504 0.2709 0.037 Uiso 1 1 calc R . .
H22C H 0.3521 0.9932 0.3350 0.037 Uiso 1 1 calc R . .
C23 C 0.1892(2) 1.0447(2) 0.13004(17) 0.0238(5) Uani 1 1 d . . .
H23A H 0.1878 1.1176 0.1145 0.036 Uiso 1 1 calc R . .
H23B H 0.1061 1.0126 0.1265 0.036 Uiso 1 1 calc R . .
H23C H 0.2096 0.9801 0.0796 0.036 Uiso 1 1 calc R . .
C24 C 0.2556(2) 1.1860(2) 0.31528(18) 0.0280(5) Uani 1 1 d . . .
H24A H 0.3160 1.2095 0.3861 0.042 Uiso 1 1 calc R . .
H24B H 0.1703 1.1559 0.3087 0.042 Uiso 1 1 calc R . .
H24C H 0.2587 1.2585 0.2993 0.042 Uiso 1 1 calc R . .
C25 C 0.0238(2) 0.6447(2) -0.11143(17) 0.0224(5) Uani 1 1 d . . .
C26 C 0.0562(2) 0.6912(2) 0.00506(18) 0.0299(6) Uani 1 1 d . . .
H26A H 0.0367 0.6204 0.0204 0.045 Uiso 1 1 calc R . .
H26B H 0.0063 0.7503 0.0250 0.045 Uiso 1 1 calc R . .
H26C H 0.1463 0.7326 0.0439 0.045 Uiso 1 1 calc R . .
C27 C 0.0484(2) 0.7541(2) -0.13892(19) 0.0285(5) Uani 1 1 d . . .
H27A H 0.1387 0.7956 -0.1041 0.043 Uiso 1 1 calc R . .
H27B H 0.0000 0.8136 -0.1164 0.043 Uiso 1 1 calc R . .
H27C H 0.0223 0.7229 -0.2138 0.043 Uiso 1 1 calc R . .
C28 C -0.1184(2) 0.5834(2) -0.1682(2) 0.0315(6) Uani 1 1 d . . .
H28A H -0.1424 0.5518 -0.2429 0.047 Uiso 1 1 calc R . .
H28B H -0.1655 0.6450 -0.1469 0.047 Uiso 1 1 calc R . .
H28C H -0.1382 0.5143 -0.1510 0.047 Uiso 1 1 calc R . .
C29 C 0.0521(2) 0.2118(2) -0.33215(17) 0.0232(5) Uani 1 1 d . . .
C30 C 0.0918(2) 0.1886(2) -0.42276(17) 0.0298(6) Uani 1 1 d . . .
H30A H 0.0608 0.2427 -0.4561 0.045 Uiso 1 1 calc R . .
H30B H 0.0558 0.1014 -0.4729 0.045 Uiso 1 1 calc R . .
H30C H 0.1840 0.2068 -0.3971 0.045 Uiso 1 1 calc R . .
C31 C 0.0935(2) 0.1229(2) -0.28227(19) 0.0318(6) Uani 1 1 d . . .
H31A H 0.1855 0.1367 -0.2565 0.048 Uiso 1 1 calc R . .
H31B H 0.0541 0.0366 -0.3338 0.048 Uiso 1 1 calc R . .
H31C H 0.0673 0.1385 -0.2247 0.048 Uiso 1 1 calc R . .
C32 C -0.0926(2) 0.1852(2) -0.37462(19) 0.0315(6) Uani 1 1 d . . .
H32A H -0.1201 0.1999 -0.3178 0.047 Uiso 1 1 calc R . .
H32B H -0.1291 0.0983 -0.4255 0.047 Uiso 1 1 calc R . .
H32C H -0.1211 0.2403 -0.4076 0.047 Uiso 1 1 calc R . .
C33 C 0.4937(2) 0.7653(2) 0.24400(16) 0.0193(5) Uani 1 1 d . . .
C34 C 0.3986(2) 0.6891(2) 0.24754(17) 0.0228(5) Uani 1 1 d . . .
H34 H 0.3408 0.6213 0.1859 0.027 Uiso 1 1 calc R . .
C35 C 0.3874(2) 0.7111(2) 0.34033(17) 0.0262(5) Uani 1 1 d . . .
H35 H 0.3220 0.6586 0.3417 0.031 Uiso 1 1 calc R . .
C36 C 0.4714(2) 0.8095(2) 0.43086(18) 0.0284(5) Uani 1 1 d . . .
H36 H 0.4643 0.8245 0.4945 0.034 Uiso 1 1 calc R . .
C37 C 0.5656(2) 0.8856(2) 0.42738(18) 0.0292(5) Uani 1 1 d . . .
H37 H 0.6233 0.9534 0.4891 0.035 Uiso 1 1 calc R . .
C38 C 0.5768(2) 0.8641(2) 0.33471(17) 0.0240(5) Uani 1 1 d . . .
H38 H 0.6418 0.9174 0.3335 0.029 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 0.0033 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 Al1 O2 114.59(8) . . ?
O3 Al1 O1 103.79(8) . . ?
O2 Al1 O1 90.83(8) . . ?
O3 Al1 N1 107.33(8) . . ?
O2 Al1 N1 136.71(8) . . ?
O1 Al1 N1 89.33(8) . . ?
O3 Al1 N2 90.63(8) . . ?
O2 Al1 N2 89.24(8) . . ?
O1 Al1 N2 164.06(8) . . ?
N1 Al1 N2 79.77(8) . . ?
C1 O1 Al1 131.80(14) . . ?
C12 O2 Al1 132.93(14) . . ?
C33 O3 Al1 134.13(14) . . ?
C7 N1 C8 118.76(18) . . ?
C7 N1 Al1 124.70(15) . . ?
C8 N1 Al1 116.26(14) . . ?
C10 N2 C9 120.77(18) . . ?
C10 N2 Al1 126.12(15) . . ?
C9 N2 Al1 113.04(13) . . ?
O1 C1 C6 120.43(19) . . ?
O1 C1 C2 120.75(19) . . ?
C6 C1 C2 118.80(19) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C21 121.79(19) . . ?
C1 C2 C21 120.96(18) . . ?
C2 C3 C4 125.3(2) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 116.4(2) . . ?
C5 C4 C17 124.0(2) . . ?
C3 C4 C17 119.6(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 C7 117.79(19) . . ?
C1 C6 C7 121.44(19) . . ?
N1 C7 C6 125.7(2) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 106.64(17) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 105.28(17) . . ?
N2 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
N2 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
N2 C10 C11 123.89(19) . . ?
N2 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C16 C11 C12 120.80(19) . . ?
C16 C11 C10 117.65(19) . . ?
C12 C11 C10 121.33(19) . . ?
O2 C12 C11 121.42(19) . . ?
O2 C12 C13 119.89(19) . . ?
C11 C12 C13 118.67(19) . . ?
C14 C13 C12 117.77(19) . . ?
C14 C13 C25 121.84(19) . . ?
C12 C13 C25 120.37(18) . . ?
C13 C14 C15 124.5(2) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C16 C15 C14 116.77(19) . . ?
C16 C15 C29 119.70(19) . . ?
C14 C15 C29 123.53(19) . . ?
C15 C16 C11 121.5(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C20 C17 C4 110.08(19) . . ?
C20 C17 C19 108.72(19) . . ?
C4 C17 C19 111.66(19) . . ?
C20 C17 C18 108.6(2) . . ?
C4 C17 C18 109.17(18) . . ?
C19 C17 C18 108.54(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C2 110.50(17) . . ?
C22 C21 C24 107.47(18) . . ?
C2 C21 C24 112.11(18) . . ?
C22 C21 C23 109.52(18) . . ?
C2 C21 C23 109.74(18) . . ?
C24 C21 C23 107.42(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C25 C28 112.25(18) . . ?
C13 C25 C27 109.10(18) . . ?
C28 C25 C27 107.12(19) . . ?
C13 C25 C26 110.25(18) . . ?
C28 C25 C26 107.21(19) . . ?
C27 C25 C26 110.88(19) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C29 C30 109.23(18) . . ?
C15 C29 C32 112.08(19) . . ?
C30 C29 C32 108.10(19) . . ?
C15 C29 C31 108.86(18) . . ?
C30 C29 C31 110.37(19) . . ?
C32 C29 C31 108.20(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C38 121.11(19) . . ?
O3 C33 C34 119.99(19) . . ?
C38 C33 C34 118.8(2) . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.2(2) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.8(2) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 120.3(2) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
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 O3 1.7476(17) . ?
Al1 O2 1.7717(17) . ?
Al1 O1 1.8014(17) . ?
Al1 N1 1.985(2) . ?
Al1 N2 1.9931(19) . ?
O1 C1 1.321(3) . ?
O2 C12 1.329(2) . ?
O3 C33 1.348(2) . ?
N1 C7 1.287(3) . ?
N1 C8 1.478(3) . ?
N2 C10 1.283(3) . ?
N2 C9 1.464(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.386(3) . ?
C2 C21 1.539(3) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 C17 1.531(3) . ?
C5 C6 1.412(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.447(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.398(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.420(3) . ?
C13 C14 1.391(3) . ?
C13 C25 1.530(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C29 1.531(3) . ?
C16 H16 0.9500 . ?
C17 C20 1.531(3) . ?
C17 C19 1.534(3) . ?
C17 C18 1.536(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(3) . ?
C21 C24 1.540(3) . ?
C21 C23 1.542(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.536(3) . ?
C25 C27 1.537(3) . ?
C25 C26 1.540(3) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.534(3) . ?
C29 C32 1.537(3) . ?
C29 C31 1.537(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.386(3) . ?
C33 C34 1.391(3) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
