#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:42:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179124 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308664.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_4308664
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         'C41 H57 Al N2 O3'
_chemical_formula_sum            'C41 H57 Al N2 O3'
_chemical_formula_weight         652.87
_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                115.006(14)
_cell_angle_beta                 96.996(16)
_cell_angle_gamma                96.653(17)
_cell_formula_units_Z            2
_cell_length_a                   10.004(9)
_cell_length_b                   14.185(12)
_cell_length_c                   15.389(13)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      46.197
_cell_measurement_theta_min      4.750
_cell_volume                     1930(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_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+0.8392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                4122
_reflns_number_total             5490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048508gsi20041027_113046_5.cif
_cod_data_source_block           complex13
_cod_database_code               4308664
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 0.25066(8) 0.38232(6) 0.44558(6) 0.0190(2) Uani 1 1 d . . .
O1 O 0.34962(17) 0.30154(13) 0.36327(12) 0.0208(4) Uani 1 1 d . . .
O2 O 0.28934(17) 0.32709(13) 0.52902(12) 0.0225(4) Uani 1 1 d . . .
O3 O 0.08317(17) 0.33867(13) 0.37809(12) 0.0225(4) Uani 1 1 d . . .
N1 N 0.3388(2) 0.50642(16) 0.43113(15) 0.0216(5) Uani 1 1 d . . .
N2 N 0.1948(2) 0.50117(16) 0.55396(15) 0.0200(5) Uani 1 1 d . . .
C1 C 0.4083(2) 0.3095(2) 0.29317(18) 0.0197(6) Uani 1 1 d . . .
C2 C 0.4462(2) 0.2195(2) 0.22009(19) 0.0208(6) Uani 1 1 d . . .
C3 C 0.5035(3) 0.2351(2) 0.14842(19) 0.0237(6) Uani 1 1 d . . .
H3 H 0.5261 0.1751 0.0984 0.028 Uiso 1 1 calc R . .
C4 C 0.5311(3) 0.3316(2) 0.14332(19) 0.0232(6) Uani 1 1 d . . .
C5 C 0.5002(3) 0.4175(2) 0.21691(19) 0.0234(6) Uani 1 1 d . . .
H5 H 0.5208 0.4852 0.2181 0.028 Uiso 1 1 calc R . .
C6 C 0.4384(2) 0.4078(2) 0.29118(19) 0.0205(6) Uani 1 1 d . . .
C7 C 0.4064(3) 0.5014(2) 0.36279(19) 0.0230(6) Uani 1 1 d . . .
H7 H 0.4373 0.5660 0.3604 0.028 Uiso 1 1 calc R . .
C8 C 0.3215(3) 0.6121(2) 0.5008(2) 0.0255(6) Uani 1 1 d . . .
H8A H 0.3119 0.6581 0.4676 0.031 Uiso 1 1 calc R . .
H8B H 0.4020 0.6458 0.5548 0.031 Uiso 1 1 calc R . .
C9 C 0.1936(3) 0.5965(2) 0.5397(2) 0.0249(6) Uani 1 1 d . . .
H9A H 0.1942 0.6583 0.6023 0.030 Uiso 1 1 calc R . .
H9B H 0.1109 0.5875 0.4925 0.030 Uiso 1 1 calc R . .
C10 C 0.1527(3) 0.4959(2) 0.62749(19) 0.0230(6) Uani 1 1 d . . .
H10 H 0.1201 0.5550 0.6712 0.028 Uiso 1 1 calc R . .
C11 C 0.1520(3) 0.4058(2) 0.64771(18) 0.0221(6) Uani 1 1 d . . .
C12 C 0.2255(3) 0.3265(2) 0.60033(19) 0.0215(6) Uani 1 1 d . . .
C13 C 0.2319(3) 0.2445(2) 0.62980(19) 0.0235(6) Uani 1 1 d . . .
C14 C 0.1525(3) 0.2429(2) 0.69744(19) 0.0276(7) Uani 1 1 d . . .
H14 H 0.1543 0.1872 0.7162 0.033 Uiso 1 1 calc R . .
C15 C 0.0699(3) 0.3167(2) 0.74022(19) 0.0270(7) Uani 1 1 d . . .
C16 C 0.0759(3) 0.3999(2) 0.71634(19) 0.0252(6) Uani 1 1 d . . .
H16 H 0.0271 0.4548 0.7472 0.030 Uiso 1 1 calc R . .
C17 C 0.5926(3) 0.3380(2) 0.0590(2) 0.0267(6) Uani 1 1 d . . .
C18 C 0.6277(3) 0.4519(2) 0.0731(2) 0.0339(7) Uani 1 1 d . . .
H18A H 0.6918 0.4944 0.1351 0.051 Uiso 1 1 calc R . .
H18B H 0.5437 0.4814 0.0742 0.051 Uiso 1 1 calc R . .
H18C H 0.6699 0.4528 0.0192 0.051 Uiso 1 1 calc R . .
C19 C 0.4889(3) 0.2742(2) -0.0370(2) 0.0368(7) Uani 1 1 d . . .
H19A H 0.5294 0.2757 -0.0914 0.055 Uiso 1 1 calc R . .
H19B H 0.4061 0.3053 -0.0336 0.055 Uiso 1 1 calc R . .
H19C H 0.4650 0.2007 -0.0474 0.055 Uiso 1 1 calc R . .
C20 C 0.7242(3) 0.2923(3) 0.0519(2) 0.0428(9) Uani 1 1 d . . .
H20A H 0.7031 0.2178 0.0390 0.064 Uiso 1 1 calc R . .
H20B H 0.7899 0.3322 0.1136 0.064 Uiso 1 1 calc R . .
H20C H 0.7641 0.2974 -0.0013 0.064 Uiso 1 1 calc R . .
C21 C 0.4255(3) 0.1123(2) 0.22279(19) 0.0232(6) Uani 1 1 d . . .
C22 C 0.4768(3) 0.0280(2) 0.1393(2) 0.0345(7) Uani 1 1 d . . .
H22A H 0.4245 0.0171 0.0766 0.052 Uiso 1 1 calc R . .
H22B H 0.4643 -0.0386 0.1449 0.052 Uiso 1 1 calc R . .
H22C H 0.5742 0.0517 0.1431 0.052 Uiso 1 1 calc R . .
C23 C 0.5093(3) 0.1244(2) 0.3191(2) 0.0296(7) Uani 1 1 d . . .
H23A H 0.6066 0.1478 0.3224 0.044 Uiso 1 1 calc R . .
H23B H 0.4964 0.0561 0.3216 0.044 Uiso 1 1 calc R . .
H23C H 0.4781 0.1768 0.3744 0.044 Uiso 1 1 calc R . .
C24 C 0.2739(3) 0.0709(2) 0.2152(2) 0.0282(7) Uani 1 1 d . . .
H24A H 0.2393 0.1217 0.2696 0.042 Uiso 1 1 calc R . .
H24B H 0.2643 0.0026 0.2177 0.042 Uiso 1 1 calc R . .
H24C H 0.2213 0.0619 0.1533 0.042 Uiso 1 1 calc R . .
C25 C 0.3186(3) 0.1600(2) 0.5873(2) 0.0283(7) Uani 1 1 d . . .
C26 C 0.2609(3) 0.0893(2) 0.4777(2) 0.0348(7) Uani 1 1 d . . .
H26A H 0.1683 0.0516 0.4697 0.052 Uiso 1 1 calc R . .
H26B H 0.3203 0.0379 0.4509 0.052 Uiso 1 1 calc R . .
H26C H 0.2574 0.1334 0.4431 0.052 Uiso 1 1 calc R . .
C27 C 0.4685(3) 0.2117(2) 0.6010(2) 0.0358(8) Uani 1 1 d . . .
H27A H 0.4736 0.2509 0.5618 0.054 Uiso 1 1 calc R . .
H27B H 0.5245 0.1567 0.5798 0.054 Uiso 1 1 calc R . .
H27C H 0.5028 0.2604 0.6700 0.054 Uiso 1 1 calc R . .
C28 C 0.3190(3) 0.0863(2) 0.6371(2) 0.0419(8) Uani 1 1 d . . .
H28A H 0.3545 0.1282 0.7073 0.063 Uiso 1 1 calc R . .
H28B H 0.3775 0.0346 0.6090 0.063 Uiso 1 1 calc R . .
H28C H 0.2254 0.0491 0.6269 0.063 Uiso 1 1 calc R . .
C29 C -0.0198(3) 0.3046(2) 0.8107(2) 0.0359(7) Uani 1 1 d . . .
C30 C -0.1204(4) 0.2005(3) 0.7576(3) 0.0712(13) Uani 1 1 d . . .
H30A H -0.1788 0.1927 0.8018 0.107 Uiso 1 1 calc R . .
H30B H -0.0700 0.1419 0.7360 0.107 Uiso 1 1 calc R . .
H30C H -0.1776 0.1997 0.7008 0.107 Uiso 1 1 calc R . .
C31 C -0.0975(4) 0.3948(3) 0.8499(3) 0.0652(12) Uani 1 1 d . . .
H31A H -0.0323 0.4621 0.8838 0.098 Uiso 1 1 calc R . .
H31B H -0.1512 0.3852 0.8957 0.098 Uiso 1 1 calc R . .
H31C H -0.1591 0.3955 0.7957 0.098 Uiso 1 1 calc R . .
C32 C 0.0714(4) 0.3041(3) 0.8982(3) 0.0644(11) Uani 1 1 d . . .
H32A H 0.1366 0.3713 0.9329 0.097 Uiso 1 1 calc R . .
H32B H 0.1217 0.2455 0.8750 0.097 Uiso 1 1 calc R . .
H32C H 0.0142 0.2952 0.9425 0.097 Uiso 1 1 calc R . .
C33 C 0.0166(2) 0.2457(2) 0.30120(19) 0.0209(6) Uani 1 1 d . . .
C34 C -0.0529(3) 0.1651(2) 0.31827(19) 0.0214(6) Uani 1 1 d . . .
C35 C -0.1169(3) 0.0704(2) 0.23834(19) 0.0248(6) Uani 1 1 d . . .
H35 H -0.1618 0.0153 0.2500 0.030 Uiso 1 1 calc R . .
C36 C -0.1183(3) 0.0529(2) 0.1424(2) 0.0270(7) Uani 1 1 d . . .
C37 C -0.0547(3) 0.1358(2) 0.1280(2) 0.0268(7) Uani 1 1 d . . .
H37 H -0.0572 0.1267 0.0630 0.032 Uiso 1 1 calc R . .
C38 C 0.0127(3) 0.2317(2) 0.20471(19) 0.0229(6) Uani 1 1 d . . .
C39 C 0.0850(3) 0.3172(2) 0.1841(2) 0.0320(7) Uani 1 1 d . . .
H39A H 0.1787 0.3062 0.1766 0.048 Uiso 1 1 calc R . .
H39B H 0.0881 0.3865 0.2386 0.048 Uiso 1 1 calc R . .
H39C H 0.0354 0.3144 0.1239 0.048 Uiso 1 1 calc R . .
C40 C -0.1854(3) -0.0526(2) 0.0582(2) 0.0376(8) Uani 1 1 d . . .
H40A H -0.1410 -0.1086 0.0633 0.056 Uiso 1 1 calc R . .
H40B H -0.1760 -0.0504 -0.0036 0.056 Uiso 1 1 calc R . .
H40C H -0.2829 -0.0672 0.0602 0.056 Uiso 1 1 calc R . .
C41 C -0.0583(3) 0.1787(2) 0.42023(19) 0.0285(7) Uani 1 1 d . . .
H41A H -0.1536 0.1606 0.4254 0.043 Uiso 1 1 calc R . .
H41B H -0.0207 0.2524 0.4671 0.043 Uiso 1 1 calc R . .
H41C H -0.0041 0.1319 0.4346 0.043 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 114.85(9) . . ?
O3 Al1 O1 103.83(10) . . ?
O2 Al1 O1 91.73(10) . . ?
O3 Al1 N1 109.33(9) . . ?
O2 Al1 N1 134.14(10) . . ?
O1 Al1 N1 89.20(10) . . ?
O3 Al1 N2 91.74(10) . . ?
O2 Al1 N2 88.01(11) . . ?
O1 Al1 N2 162.89(9) . . ?
N1 Al1 N2 78.84(11) . . ?
C1 O1 Al1 133.41(16) . . ?
C12 O2 Al1 129.59(16) . . ?
C33 O3 Al1 133.40(15) . . ?
C7 N1 C8 117.4(2) . . ?
C7 N1 Al1 125.01(18) . . ?
C8 N1 Al1 117.55(17) . . ?
C10 N2 C9 120.3(2) . . ?
C10 N2 Al1 125.28(19) . . ?
C9 N2 Al1 114.25(17) . . ?
O1 C1 C6 120.5(2) . . ?
O1 C1 C2 121.0(2) . . ?
C6 C1 C2 118.5(2) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C21 122.4(2) . . ?
C1 C2 C21 120.9(2) . . ?
C2 C3 C4 125.8(2) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C5 C4 C3 116.3(2) . . ?
C5 C4 C17 123.0(2) . . ?
C3 C4 C17 120.8(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 121.2(2) . . ?
C1 C6 C7 121.7(2) . . ?
C5 C6 C7 117.1(2) . . ?
N1 C7 C6 125.9(2) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 107.0(2) . . ?
N1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 106.1(2) . . ?
N2 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 C11 123.9(2) . . ?
N2 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C16 C11 C12 121.1(2) . . ?
C16 C11 C10 117.9(2) . . ?
C12 C11 C10 121.0(2) . . ?
O2 C12 C11 121.4(2) . . ?
O2 C12 C13 120.0(2) . . ?
C11 C12 C13 118.6(2) . . ?
C14 C13 C12 116.9(2) . . ?
C14 C13 C25 121.3(2) . . ?
C12 C13 C25 121.8(2) . . ?
C13 C14 C15 125.3(2) . . ?
C13 C14 H14 117.4 . . ?
C15 C14 H14 117.4 . . ?
C16 C15 C14 116.0(2) . . ?
C16 C15 C29 122.9(3) . . ?
C14 C15 C29 121.1(2) . . ?
C15 C16 C11 121.7(3) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C18 C17 C20 108.1(2) . . ?
C18 C17 C4 112.0(2) . . ?
C20 C17 C4 109.6(2) . . ?
C18 C17 C19 108.3(2) . . ?
C20 C17 C19 109.4(3) . . ?
C4 C17 C19 109.3(2) . . ?
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 . . ?
C2 C21 C22 112.1(2) . . ?
C2 C21 C24 111.5(2) . . ?
C22 C21 C24 107.5(2) . . ?
C2 C21 C23 108.9(2) . . ?
C22 C21 C23 107.0(2) . . ?
C24 C21 C23 109.7(2) . . ?
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 112.0(2) . . ?
C13 C25 C27 110.5(2) . . ?
C28 C25 C27 107.2(2) . . ?
C13 C25 C26 110.5(2) . . ?
C28 C25 C26 106.7(2) . . ?
C27 C25 C26 109.7(2) . . ?
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 . . ?
C30 C29 C31 109.6(3) . . ?
C30 C29 C32 109.1(3) . . ?
C31 C29 C32 107.7(3) . . ?
C30 C29 C15 109.0(3) . . ?
C31 C29 C15 112.0(2) . . ?
C32 C29 C15 109.5(3) . . ?
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 C34 120.0(2) . . ?
O3 C33 C38 120.3(2) . . ?
C34 C33 C38 119.6(2) . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 C41 119.8(2) . . ?
C33 C34 C41 121.6(2) . . ?
C36 C35 C34 123.0(3) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C37 C36 C35 116.9(3) . . ?
C37 C36 C40 122.1(3) . . ?
C35 C36 C40 121.0(3) . . ?
C36 C37 C38 122.8(3) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C33 118.9(2) . . ?
C37 C38 C39 120.2(2) . . ?
C33 C38 C39 120.9(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 1.750(2) . ?
Al1 O2 1.792(2) . ?
Al1 O1 1.800(2) . ?
Al1 N1 1.986(3) . ?
Al1 N2 2.001(2) . ?
O1 C1 1.328(3) . ?
O2 C12 1.338(3) . ?
O3 C33 1.367(3) . ?
N1 C7 1.300(3) . ?
N1 C8 1.474(3) . ?
N2 C10 1.282(3) . ?
N2 C9 1.460(3) . ?
C1 C6 1.406(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.388(4) . ?
C2 C21 1.530(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(4) . ?
C4 C17 1.534(4) . ?
C5 C6 1.412(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.509(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.436(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.399(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.420(4) . ?
C13 C14 1.391(4) . ?
C13 C25 1.527(4) . ?
C14 C15 1.401(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(4) . ?
C15 C29 1.540(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(4) . ?
C17 C20 1.530(4) . ?
C17 C19 1.535(4) . ?
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 1.532(4) . ?
C21 C24 1.534(4) . ?
C21 C23 1.542(4) . ?
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(4) . ?
C25 C27 1.539(4) . ?
C25 C26 1.543(4) . ?
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 1.514(5) . ?
C29 C31 1.516(5) . ?
C29 C32 1.535(5) . ?
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 C34 1.405(4) . ?
C33 C38 1.408(4) . ?
C34 C35 1.392(4) . ?
C34 C41 1.507(4) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 C40 1.512(4) . ?
C37 C38 1.391(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.507(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
