#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:30:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178654 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/65/4076523.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_4076523
loop_
_publ_author_name
'Chen, Hsiao-Li'
'Dutta, Saikat'
'Huang, Pei-Ying'
'Lin, Chu-Chieh'
_publ_section_title
;
 Preparation and Characterization of Aluminum Alkoxides Coordinated on
 salen-Type Ligands: Highly Stereoselective Ring-Opening Polymerization
 ofrac-Lactide
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              2016
_journal_paper_doi               10.1021/om201281w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C67 H70 Al N2 O3'
_chemical_formula_weight         978.23
_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                94.712(5)
_cell_angle_beta                 105.049(5)
_cell_angle_gamma                97.372(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6013(7)
_cell_length_b                   12.8198(8)
_cell_length_c                   17.4515(8)
_cell_measurement_temperature    110(2)
_cell_volume                     2680.3(3)
_computing_cell_refinement       'Xcalibur, Sapphire3, Gemini'
_computing_data_collection       'Xcalibur, Sapphire3, Gemini'
_computing_data_reduction        'Xcalibur, Sapphire3, Gemini'
_computing_molecular_graphics    'Xcalibur, Sapphire3, Gemini'
_computing_publication_material  'Xcalibur, Sapphire3, Gemini'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω 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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21373
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_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)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                7471
_reflns_number_total             10502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201281w_si_001.cif
_cod_data_source_block           2a
_cod_database_code               4076523
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
Al Al 0.26175(4) 0.91255(4) 0.00016(3) 0.01458(12) Uani 1 1 d .
O1 O 0.32626(9) 0.81063(9) -0.04305(7) 0.0168(3) Uani 1 1 d .
O2 O 0.29601(9) 0.86073(9) 0.09392(7) 0.0184(3) Uani 1 1 d .
O3 O 0.13025(9) 0.89060(9) -0.06642(7) 0.0180(3) Uani 1 1 d .
N1 N 0.35894(10) 1.02411(10) -0.03188(8) 0.0148(3) Uani 1 1 d .
N2 N 0.20584(11) 1.03384(11) 0.05583(8) 0.0152(3) Uani 1 1 d .
C1 C 0.36510(12) 0.80932(13) -0.10630(10) 0.0143(3) Uani 1 1 d .
C2 C 0.37816(13) 0.71192(13) -0.14722(10) 0.0162(4) Uani 1 1 d .
C3 C 0.41906(13) 0.71827(13) -0.21315(10) 0.0175(4) Uani 1 1 d .
H3A H 0.4247 0.6550 -0.2409 0.021 Uiso 1 1 calc R
C4 C 0.45284(13) 0.81323(13) -0.24164(10) 0.0164(4) Uani 1 1 d .
C5 C 0.44428(13) 0.90579(13) -0.20021(10) 0.0165(4) Uani 1 1 d .
H5A H 0.4678 0.9702 -0.2162 0.020 Uiso 1 1 calc R
C6 C 0.40027(13) 0.90510(13) -0.13359(10) 0.0158(4) Uani 1 1 d .
C7 C 0.35045(14) 0.60472(13) -0.11741(10) 0.0184(4) Uani 1 1 d .
C8 C 0.38209(16) 0.51265(14) -0.16496(12) 0.0263(4) Uani 1 1 d .
H8A H 0.3634 0.4475 -0.1445 0.039 Uiso 1 1 calc R
H8B H 0.4606 0.5252 -0.1596 0.039 Uiso 1 1 calc R
H8C H 0.3420 0.5079 -0.2203 0.039 Uiso 1 1 calc R
C9 C 0.41948(16) 0.60801(15) -0.03094(11) 0.0286(4) Uani 1 1 d .
H9A H 0.4028 0.6643 0.0017 0.043 Uiso 1 1 calc R
H9B H 0.4972 0.6202 -0.0284 0.043 Uiso 1 1 calc R
H9C H 0.4019 0.5417 -0.0117 0.043 Uiso 1 1 calc R
C10 C 0.22515(14) 0.58167(13) -0.12629(11) 0.0200(4) Uani 1 1 d .
C11 C 0.18212(17) 0.58651(15) -0.06058(14) 0.0331(5) Uani 1 1 d .
H11A H 0.2305 0.6039 -0.0096 0.040 Uiso 1 1 calc R
C12 C 0.0697(2) 0.56621(18) -0.0694(2) 0.0548(8) Uani 1 1 d .
H12A H 0.0430 0.5721 -0.0246 0.066 Uiso 1 1 calc R
C13 C -0.0031(2) 0.53764(18) -0.1429(2) 0.0660(10) Uani 1 1 d .
H13A H -0.0791 0.5227 -0.1484 0.079 Uiso 1 1 calc R
C14 C 0.03712(18) 0.53101(17) -0.20947(18) 0.0550(7) Uani 1 1 d .
H14A H -0.0119 0.5106 -0.2600 0.066 Uiso 1 1 calc R
C15 C 0.15084(16) 0.55480(15) -0.20113(13) 0.0319(5) Uani 1 1 d .
H15A H 0.1770 0.5526 -0.2463 0.038 Uiso 1 1 calc R
C16 C 0.49828(14) 0.80805(14) -0.31491(10) 0.0185(4) Uani 1 1 d .
C17 C 0.51573(15) 0.91833(14) -0.34277(11) 0.0235(4) Uani 1 1 d .
H17A H 0.5688 0.9657 -0.3008 0.035 Uiso 1 1 calc R
H17B H 0.4463 0.9450 -0.3557 0.035 Uiso 1 1 calc R
H17C H 0.5430 0.9130 -0.3892 0.035 Uiso 1 1 calc R
C18 C 0.41227(14) 0.73452(15) -0.38414(10) 0.0243(4) Uani 1 1 d .
H18A H 0.3428 0.7612 -0.3954 0.036 Uiso 1 1 calc R
H18B H 0.4017 0.6644 -0.3690 0.036 Uiso 1 1 calc R
H18C H 0.4389 0.7323 -0.4309 0.036 Uiso 1 1 calc R
C19 C 0.60961(14) 0.76522(13) -0.29701(10) 0.0191(4) Uani 1 1 d .
C20 C 0.66521(14) 0.74232(14) -0.22217(11) 0.0227(4) Uani 1 1 d .
H20A H 0.6342 0.7521 -0.1797 0.027 Uiso 1 1 calc R
C21 C 0.76685(15) 0.70495(15) -0.20936(12) 0.0279(4) Uani 1 1 d .
H21A H 0.8023 0.6891 -0.1589 0.033 Uiso 1 1 calc R
C22 C 0.81491(15) 0.69140(16) -0.27124(13) 0.0313(5) Uani 1 1 d .
H22A H 0.8831 0.6672 -0.2626 0.038 Uiso 1 1 calc R
C23 C 0.76122(16) 0.71393(16) -0.34595(13) 0.0331(5) Uani 1 1 d .
H23A H 0.7932 0.7050 -0.3880 0.040 Uiso 1 1 calc R
C24 C 0.66012(16) 0.74968(15) -0.35868(12) 0.0275(4) Uani 1 1 d .
H24A H 0.6246 0.7638 -0.4096 0.033 Uiso 1 1 calc R
C25 C 0.39986(13) 1.00613(13) -0.09168(10) 0.0161(4) Uani 1 1 d .
H25A H 0.4326 1.0652 -0.1094 0.019 Uiso 1 1 calc R
C26 C 0.36958(13) 1.13696(13) -0.00011(10) 0.0172(4) Uani 1 1 d .
H26A H 0.4184 1.1803 -0.0239 0.021 Uiso 1 1 calc R
H26B H 0.4023 1.1461 0.0573 0.021 Uiso 1 1 calc R
C27 C 0.25729(13) 1.17226(13) -0.01866(10) 0.0167(4) Uani 1 1 d .
C28 C 0.23301(14) 1.25555(14) -0.06300(10) 0.0209(4) Uani 1 1 d .
H28A H 0.2873 1.2917 -0.0825 0.025 Uiso 1 1 calc R
C29 C 0.12829(15) 1.28496(14) -0.07825(11) 0.0253(4) Uani 1 1 d .
H29A H 0.1125 1.3411 -0.1077 0.030 Uiso 1 1 calc R
C30 C 0.04734(15) 1.23092(14) -0.04978(11) 0.0234(4) Uani 1 1 d .
H30A H -0.0232 1.2504 -0.0608 0.028 Uiso 1 1 calc R
C31 C 0.07003(14) 1.14748(14) -0.00471(10) 0.0186(4) Uani 1 1 d .
H31A H 0.0155 1.1115 0.0147 0.022 Uiso 1 1 calc R
C32 C 0.17514(13) 1.11919(13) 0.01064(9) 0.0154(4) Uani 1 1 d .
C33 C 0.17873(13) 1.02953(13) 0.12208(10) 0.0168(4) Uani 1 1 d .
H33A H 0.1365 1.0793 0.1349 0.020 Uiso 1 1 calc R
C34 C 0.20821(13) 0.95449(13) 0.17758(10) 0.0172(4) Uani 1 1 d .
C35 C 0.17583(13) 0.96589(14) 0.24886(10) 0.0188(4) Uani 1 1 d .
H35A H 0.1333 1.0180 0.2563 0.023 Uiso 1 1 calc R
C36 C 0.20569(14) 0.90174(14) 0.30776(10) 0.0189(4) Uani 1 1 d .
C37 C 0.27192(13) 0.82644(14) 0.29373(10) 0.0191(4) Uani 1 1 d .
H37A H 0.2929 0.7824 0.3330 0.023 Uiso 1 1 calc R
C38 C 0.30873(13) 0.81251(13) 0.22558(10) 0.0170(4) Uani 1 1 d .
C39 C 0.27216(13) 0.87574(13) 0.16350(10) 0.0163(4) Uani 1 1 d .
C40 C 0.16818(14) 0.91141(14) 0.38508(10) 0.0210(4) Uani 1 1 d .
C41 C 0.14591(16) 1.02490(15) 0.40392(11) 0.0273(4) Uani 1 1 d .
H41A H 0.2120 1.0744 0.4089 0.041 Uiso 1 1 calc R
H41B H 0.1252 1.0306 0.4531 0.041 Uiso 1 1 calc R
H41C H 0.0866 1.0403 0.3614 0.041 Uiso 1 1 calc R
C42 C 0.26043(16) 0.88899(17) 0.45578(11) 0.0302(5) Uani 1 1 d .
H42A H 0.3275 0.9369 0.4605 0.045 Uiso 1 1 calc R
H42B H 0.2734 0.8174 0.4470 0.045 Uiso 1 1 calc R
H42C H 0.2380 0.8987 0.5041 0.045 Uiso 1 1 calc R
C43 C 0.06038(15) 0.83434(14) 0.37735(11) 0.0221(4) Uani 1 1 d .
C44 C 0.00437(15) 0.76746(14) 0.30813(11) 0.0238(4) Uani 1 1 d .
H44A H 0.0342 0.7657 0.2647 0.029 Uiso 1 1 calc R
C45 C -0.09553(16) 0.70295(15) 0.30242(13) 0.0306(5) Uani 1 1 d .
H45A H -0.1315 0.6591 0.2552 0.037 Uiso 1 1 calc R
C46 C -0.14199(17) 0.70315(16) 0.36579(13) 0.0349(5) Uani 1 1 d .
H46A H -0.2091 0.6602 0.3617 0.042 Uiso 1 1 calc R
C47 C -0.08657(17) 0.76870(17) 0.43567(13) 0.0359(5) Uani 1 1 d .
H47A H -0.1163 0.7692 0.4792 0.043 Uiso 1 1 calc R
C48 C 0.01270(16) 0.83355(16) 0.44148(12) 0.0294(4) Uani 1 1 d .
H48A H 0.0483 0.8773 0.4888 0.035 Uiso 1 1 calc R
C49 C 0.37607(14) 0.72250(14) 0.21534(10) 0.0199(4) Uani 1 1 d .
C50 C 0.46949(15) 0.75483(15) 0.17534(11) 0.0260(4) Uani 1 1 d .
H50A H 0.5225 0.8116 0.2090 0.039 Uiso 1 1 calc R
H50B H 0.4379 0.7779 0.1245 0.039 Uiso 1 1 calc R
H50C H 0.5061 0.6951 0.1677 0.039 Uiso 1 1 calc R
C51 C 0.29228(17) 0.63141(16) 0.16141(12) 0.0340(5) Uani 1 1 d .
H51A H 0.2342 0.6109 0.1860 0.051 Uiso 1 1 calc R
H51B H 0.3294 0.5721 0.1540 0.051 Uiso 1 1 calc R
H51C H 0.2608 0.6542 0.1105 0.051 Uiso 1 1 calc R
C52 C 0.43559(14) 0.68795(14) 0.29523(11) 0.0205(4) Uani 1 1 d .
C53 C 0.51647(15) 0.76029(16) 0.35105(11) 0.0260(4) Uani 1 1 d .
H53A H 0.5272 0.8308 0.3418 0.031 Uiso 1 1 calc R
C54 C 0.58086(17) 0.72990(18) 0.41957(12) 0.0351(5) Uani 1 1 d .
H54A H 0.6352 0.7795 0.4554 0.042 Uiso 1 1 calc R
C55 C 0.56506(19) 0.62586(19) 0.43543(13) 0.0407(6) Uani 1 1 d .
H55A H 0.6089 0.6051 0.4815 0.049 Uiso 1 1 calc R
C56 C 0.4843(2) 0.55417(18) 0.38263(13) 0.0400(6) Uani 1 1 d .
H56A H 0.4722 0.4845 0.3935 0.048 Uiso 1 1 calc R
C57 C 0.41996(17) 0.58409(16) 0.31271(12) 0.0299(5) Uani 1 1 d .
H57A H 0.3658 0.5340 0.2772 0.036 Uiso 1 1 calc R
C58 C 0.08982(14) 0.82794(14) -0.14110(10) 0.0198(4) Uani 1 1 d .
H58A H 0.0096 0.8101 -0.1530 0.024 Uiso 1 1 calc R
H58B H 0.1206 0.7623 -0.1379 0.024 Uiso 1 1 calc R
C59 C 0.11815(13) 0.88178(14) -0.20902(10) 0.0192(4) Uani 1 1 d .
C60 C 0.12832(15) 0.82115(16) -0.27586(11) 0.0272(4) Uani 1 1 d .
H60A H 0.1147 0.7476 -0.2794 0.033 Uiso 1 1 calc R
C61 C 0.15831(17) 0.86820(17) -0.33704(12) 0.0342(5) Uani 1 1 d .
H61A H 0.1639 0.8265 -0.3816 0.041 Uiso 1 1 calc R
C62 C 0.18024(17) 0.97804(18) -0.33210(12) 0.0354(5) Uani 1 1 d .
H62A H 0.2020 1.0100 -0.3727 0.043 Uiso 1 1 calc R
C63 C 0.16947(15) 1.03933(16) -0.26654(12) 0.0302(5) Uani 1 1 d .
H63A H 0.1838 1.1128 -0.2629 0.036 Uiso 1 1 calc R
C64 C 0.13716(14) 0.99111(15) -0.20595(11) 0.0228(4) Uani 1 1 d .
H64A H 0.1282 1.0329 -0.1626 0.027 Uiso 1 1 calc R
C65 C 0.2058(2) 0.5700(2) -0.56784(17) 0.0623(7) Uani 1 1 d .
H65A H 0.2788 0.6103 -0.5457 0.093 Uiso 1 1 calc R
H65B H 0.1644 0.6048 -0.6097 0.093 Uiso 1 1 calc R
H65C H 0.2121 0.5004 -0.5892 0.093 Uiso 1 1 calc R
C66 C 0.1465(2) 0.5616(2) -0.50323(17) 0.0627(7) Uani 1 1 d .
H66A H 0.1894 0.5274 -0.4607 0.075 Uiso 1 1 calc R
H66B H 0.1424 0.6323 -0.4809 0.075 Uiso 1 1 calc R
C67 C 0.0324(2) 0.5009(2) -0.53281(15) 0.0566(7) Uani 1 1 d .
H67A H 0.0369 0.4287 -0.5516 0.068 Uiso 1 1 calc R
H67C H -0.0089 0.5320 -0.5779 0.068 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
O3 Al O2 124.36(6) . .
O3 Al O1 100.39(6) . .
O2 Al O1 89.99(5) . .
O3 Al N1 110.21(6) . .
O2 Al N1 124.39(6) . .
O1 Al N1 90.14(6) . .
O3 Al N2 85.46(6) . .
O2 Al N2 87.81(6) . .
O1 Al N2 173.99(6) . .
N1 Al N2 86.50(6) . .
C1 O1 Al 129.71(10) . .
C39 O2 Al 136.58(10) . .
C58 O3 Al 130.20(10) . .
C25 N1 C26 115.87(13) . .
C25 N1 Al 121.75(11) . .
C26 N1 Al 121.20(10) . .
C33 N2 C32 117.51(14) . .
C33 N2 Al 124.21(11) . .
C32 N2 Al 117.17(10) . .
O1 C1 C6 120.45(15) . .
O1 C1 C2 121.60(14) . .
C6 C1 C2 117.89(15) . .
C3 C2 C1 117.52(15) . .
C3 C2 C7 121.24(15) . .
C1 C2 C7 121.22(14) . .
C2 C3 C4 125.03(16) . .
C2 C3 H3A 117.5 . .
C4 C3 H3A 117.5 . .
C5 C4 C3 116.90(15) . .
C5 C4 C16 123.86(15) . .
C3 C4 C16 119.22(15) . .
C4 C5 C6 121.07(15) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C5 C6 C1 121.49(15) . .
C5 C6 C25 116.92(15) . .
C1 C6 C25 121.46(15) . .
C9 C7 C10 112.26(14) . .
C9 C7 C2 109.02(14) . .
C10 C7 C2 109.29(13) . .
C9 C7 C8 105.91(14) . .
C10 C7 C8 108.15(14) . .
C2 C7 C8 112.21(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 117.73(18) . .
C15 C10 C7 120.28(16) . .
C11 C10 C7 121.99(16) . .
C12 C11 C10 121.4(2) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C13 C12 C11 120.8(2) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C12 C13 C14 119.2(2) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C13 C14 C15 120.2(2) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C10 C15 C14 120.6(2) . .
C10 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C4 C16 C17 110.95(14) . .
C4 C16 C19 111.31(13) . .
C17 C16 C19 108.66(13) . .
C4 C16 C18 108.74(13) . .
C17 C16 C18 107.73(14) . .
C19 C16 C18 109.37(14) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 117.11(16) . .
C20 C19 C16 123.86(15) . .
C24 C19 C16 119.02(15) . .
C19 C20 C21 121.23(17) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C22 C21 C20 120.23(18) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C23 C22 C21 119.46(17) . .
C23 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C22 C23 C24 120.20(18) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C23 C24 C19 121.76(18) . .
C23 C24 H24A 119.1 . .
C19 C24 H24A 119.1 . .
N1 C25 C6 127.22(15) . .
N1 C25 H25A 116.4 . .
C6 C25 H25A 116.4 . .
N1 C26 C27 110.28(13) . .
N1 C26 H26A 109.6 . .
C27 C26 H26A 109.6 . .
N1 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C28 C27 C32 119.21(15) . .
C28 C27 C26 122.59(15) . .
C32 C27 C26 118.20(14) . .
C29 C28 C27 120.26(16) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
C30 C29 C28 119.95(16) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C31 120.78(16) . .
C29 C30 H30A 119.6 . .
C31 C30 H30A 119.6 . .
C32 C31 C30 118.80(16) . .
C32 C31 H31A 120.6 . .
C30 C31 H31A 120.6 . .
C31 C32 C27 120.99(15) . .
C31 C32 N2 122.75(15) . .
C27 C32 N2 116.26(14) . .
N2 C33 C34 125.52(15) . .
N2 C33 H33A 117.2 . .
C34 C33 H33A 117.2 . .
C35 C34 C39 121.15(15) . .
C35 C34 C33 117.22(15) . .
C39 C34 C33 121.55(15) . .
C36 C35 C34 121.54(15) . .
C36 C35 H35A 119.2 . .
C34 C35 H35A 119.2 . .
C35 C36 C37 116.42(15) . .
C35 C36 C40 122.07(15) . .
C37 C36 C40 121.51(15) . .
C38 C37 C36 124.96(15) . .
C38 C37 H37A 117.5 . .
C36 C37 H37A 117.5 . .
C37 C38 C39 117.80(15) . .
C37 C38 C49 119.87(14) . .
C39 C38 C49 121.99(15) . .
O2 C39 C34 120.78(14) . .
O2 C39 C38 121.26(15) . .
C34 C39 C38 117.95(15) . .
C42 C40 C36 109.94(14) . .
C42 C40 C43 109.54(15) . .
C36 C40 C43 111.44(14) . .
C42 C40 C41 107.59(15) . .
C36 C40 C41 110.26(14) . .
C43 C40 C41 107.97(14) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 117.31(17) . .
C44 C43 C40 123.22(16) . .
C48 C43 C40 119.43(16) . .
C43 C44 C45 121.32(18) . .
C43 C44 H44A 119.3 . .
C45 C44 H44A 119.3 . .
C46 C45 C44 120.90(19) . .
C46 C45 H45A 119.6 . .
C44 C45 H45A 119.6 . .
C45 C46 C47 118.54(19) . .
C45 C46 H46A 120.7 . .
C47 C46 H46A 120.7 . .
C46 C47 C48 120.76(19) . .
C46 C47 H47A 119.6 . .
C48 C47 H47A 119.6 . .
C47 C48 C43 121.17(19) . .
C47 C48 H48A 119.4 . .
C43 C48 H48A 119.4 . .
C52 C49 C51 111.73(15) . .
C52 C49 C38 112.68(14) . .
C51 C49 C38 105.76(14) . .
C52 C49 C50 104.91(14) . .
C51 C49 C50 109.10(15) . .
C38 C49 C50 112.74(14) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C57 C52 C53 117.28(17) . .
C57 C52 C49 122.97(17) . .
C53 C52 C49 119.51(16) . .
C54 C53 C52 121.55(18) . .
C54 C53 H53A 119.2 . .
C52 C53 H53A 119.2 . .
C53 C54 C55 120.3(2) . .
C53 C54 H54A 119.8 . .
C55 C54 H54A 119.8 . .
C56 C55 C54 119.18(19) . .
C56 C55 H55A 120.4 . .
C54 C55 H55A 120.4 . .
C55 C56 C57 120.8(2) . .
C55 C56 H56A 119.6 . .
C57 C56 H56A 119.6 . .
C56 C57 C52 120.9(2) . .
C56 C57 H57A 119.6 . .
C52 C57 H57A 119.6 . .
O3 C58 C59 113.47(14) . .
O3 C58 H58A 108.9 . .
C59 C58 H58A 108.9 . .
O3 C58 H58B 108.9 . .
C59 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
C64 C59 C60 118.24(17) . .
C64 C59 C58 121.77(16) . .
C60 C59 C58 119.98(16) . .
C61 C60 C59 121.13(19) . .
C61 C60 H60A 119.4 . .
C59 C60 H60A 119.4 . .
C60 C61 C62 120.01(19) . .
C60 C61 H61A 120.0 . .
C62 C61 H61A 120.0 . .
C63 C62 C61 119.56(19) . .
C63 C62 H62A 120.2 . .
C61 C62 H62A 120.2 . .
C62 C63 C64 119.94(19) . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C59 C64 C63 121.08(18) . .
C59 C64 H64A 119.5 . .
C63 C64 H64A 119.5 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 C65 112.9(2) . .
C67 C66 H66A 109.0 . .
C65 C66 H66A 109.0 . .
C67 C66 H66B 109.0 . .
C65 C66 H66B 109.0 . .
H66A C66 H66B 107.8 . .
C66 C67 C67 112.9(3) . 2_564
C66 C67 H67A 109.0 . .
C67 C67 H67A 109.0 2_564 .
C66 C67 H67C 109.0 . .
C67 C67 H67C 109.0 2_564 .
H67A C67 H67C 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al O3 1.7325(12) .
Al O2 1.7862(12) .
Al O1 1.8345(12) .
Al N1 1.9736(14) .
Al N2 2.0606(14) .
O1 C1 1.3183(18) .
O2 C39 1.3296(19) .
O3 C58 1.408(2) .
N1 C25 1.296(2) .
N1 C26 1.483(2) .
N2 C33 1.291(2) .
N2 C32 1.436(2) .
C1 C6 1.413(2) .
C1 C2 1.436(2) .
C2 C3 1.382(2) .
C2 C7 1.539(2) .
C3 C4 1.410(2) .
C3 H3A 0.9300 .
C4 C5 1.369(2) .
C4 C16 1.531(2) .
C5 C6 1.412(2) .
C5 H5A 0.9300 .
C6 C25 1.435(2) .
C7 C9 1.528(2) .
C7 C10 1.533(2) .
C7 C8 1.540(2) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.382(3) .
C10 C11 1.390(2) .
C11 C12 1.373(3) .
C11 H11A 0.9300 .
C12 C13 1.359(4) .
C12 H12A 0.9300 .
C13 C14 1.383(4) .
C13 H13A 0.9300 .
C14 C15 1.393(3) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.540(2) .
C16 C19 1.538(2) .
C16 C18 1.547(2) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.387(2) .
C19 C24 1.399(2) .
C20 C21 1.395(2) .
C20 H20A 0.9300 .
C21 C22 1.378(3) .
C21 H21A 0.9300 .
C22 C23 1.377(3) .
C22 H22A 0.9300 .
C23 C24 1.379(3) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.504(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.389(2) .
C27 C32 1.395(2) .
C28 C29 1.384(2) .
C28 H28A 0.9300 .
C29 C30 1.380(3) .
C29 H29A 0.9300 .
C30 C31 1.395(2) .
C30 H30A 0.9300 .
C31 C32 1.383(2) .
C31 H31A 0.9300 .
C33 C34 1.435(2) .
C33 H33A 0.9300 .
C34 C35 1.409(2) .
C34 C39 1.414(2) .
C35 C36 1.375(2) .
C35 H35A 0.9300 .
C36 C37 1.401(2) .
C36 C40 1.542(2) .
C37 C38 1.391(2) .
C37 H37A 0.9300 .
C38 C39 1.423(2) .
C38 C49 1.543(2) .
C40 C42 1.535(2) .
C40 C43 1.542(3) .
C40 C41 1.542(2) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.387(3) .
C43 C48 1.401(2) .
C44 C45 1.390(3) .
C44 H44A 0.9300 .
C45 C46 1.379(3) .
C45 H45A 0.9300 .
C46 C47 1.386(3) .
C46 H46A 0.9300 .
C47 C48 1.385(3) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C52 1.532(2) .
C49 C51 1.533(2) .
C49 C50 1.547(2) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C57 1.391(2) .
C52 C53 1.393(3) .
C53 C54 1.376(3) .
C53 H53A 0.9300 .
C54 C55 1.384(3) .
C54 H54A 0.9300 .
C55 C56 1.365(3) .
C55 H55A 0.9300 .
C56 C57 1.392(3) .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C58 C59 1.516(2) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C64 1.385(2) .
C59 C60 1.391(2) .
C60 C61 1.380(3) .
C60 H60A 0.9300 .
C61 C62 1.391(3) .
C61 H61A 0.9300 .
C62 C63 1.380(3) .
C62 H62A 0.9300 .
C63 C64 1.390(3) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 C66 1.510(4) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.483(4) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C67 1.570(5) 2_564
C67 H67A 0.9700 .
C67 H67C 0.9700 .
