Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_Cambridge         0222

_publ_section_title              
;
Aluminium Metal Complexes Supported by Amine Bis-phenolate Ligands
as Catalysts for Ring-Opening Polymerization of e-Caprolactone
;

_publ_contact_author_name        'Chi-Tien Chen'
_publ_contact_author_address     
;
Department of Chemistry, National Chung-Hsing University,
Taichung 402, Taiwan, Republic of China
;
_publ_contact_author_email       ctchen@mail.nchu.edu.tw

loop_
_publ_author_name
'Chi-Tien Chen'
'Chi-An Huang'
'Bor-Hunn Huang'

data_compound_1
_database_code_CSD               213986

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H56.50 Al N2 O2'
_chemical_formula_weight         630.36

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7989(10)
_cell_length_b                   15.3016(10)
_cell_length_c                   17.3809(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8530(10)
_cell_angle_gamma                90.00
_cell_volume                     3952.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7447
_cell_measurement_theta_min      2.991
_cell_measurement_theta_max      25.983

_exptl_crystal_description       parallelpiped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1370
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21971
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.08
_reflns_number_total             7780
_reflns_number_gt                5348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7780
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_restrained_S_all      1.252
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
Al Al 0.07059(4) 0.34591(3) 0.23027(4) 0.04472(19) Uani 1 1 d . . .
O1 O -0.04177(9) 0.34574(9) 0.16513(9) 0.0540(4) Uani 1 1 d . . .
O2 O 0.15705(10) 0.28625(9) 0.21222(10) 0.0609(4) Uani 1 1 d . . .
N1 N 0.03880(10) 0.22280(10) 0.28173(9) 0.0431(4) Uani 1 1 d . . .
N2 N 0.09310(12) 0.37389(11) 0.35136(10) 0.0532(4) Uani 1 1 d . . .
C1 C -0.11433(13) 0.29218(12) 0.14069(12) 0.0473(5) Uani 1 1 d . . .
C2 C -0.17920(14) 0.30043(13) 0.06297(13) 0.0522(5) Uani 1 1 d . . .
C3 C -0.25404(14) 0.24622(14) 0.04416(14) 0.0586(6) Uani 1 1 d . . .
H3A H -0.2974 0.2509 -0.0076 0.070 Uiso 1 1 calc R . .
C4 C -0.26815(14) 0.18512(14) 0.09824(15) 0.0588(6) Uani 1 1 d . . .
C5 C -0.20121(13) 0.17711(13) 0.17369(13) 0.0524(5) Uani 1 1 d . . .
H5A H -0.2072 0.1356 0.2106 0.063 Uiso 1 1 calc R . .
C6 C -0.12480(13) 0.23016(12) 0.19564(12) 0.0457(5) Uani 1 1 d . . .
C7 C -0.05681(12) 0.22471(13) 0.27991(12) 0.0475(5) Uani 1 1 d . . .
H7A H -0.0683 0.1724 0.3063 0.057 Uiso 1 1 calc R . .
H7B H -0.0645 0.2746 0.3114 0.057 Uiso 1 1 calc R . .
C8 C 0.05083(13) 0.14605(12) 0.23411(13) 0.0482(5) Uani 1 1 d . . .
H8A H 0.0103 0.1519 0.1782 0.058 Uiso 1 1 calc R . .
H8B H 0.0336 0.0938 0.2567 0.058 Uiso 1 1 calc R . .
C9 C 0.14500(13) 0.13407(12) 0.23311(12) 0.0450(4) Uani 1 1 d . . .
C10 C 0.18106(13) 0.05081(12) 0.23850(12) 0.0486(5) Uani 1 1 d . . .
H10A H 0.1488 0.0039 0.2485 0.058 Uiso 1 1 calc R . .
C11 C 0.26311(14) 0.03519(13) 0.22947(13) 0.0517(5) Uani 1 1 d . . .
C12 C 0.31015(15) 0.10838(14) 0.21838(16) 0.0624(6) Uani 1 1 d . . .
H12A H 0.3662 0.0995 0.2133 0.075 Uiso 1 1 calc R . .
C13 C 0.27889(14) 0.19383(13) 0.21440(15) 0.0590(6) Uani 1 1 d . . .
C14 C 0.19300(13) 0.20634(12) 0.22000(13) 0.0495(5) Uani 1 1 d . . .
C15 C -0.16722(17) 0.36765(15) 0.00114(14) 0.0626(6) Uani 1 1 d . . .
C16 C -0.16248(19) 0.46110(15) 0.03569(15) 0.0746(7) Uani 1 1 d . . .
H16A H -0.1136 0.4649 0.0867 0.112 Uiso 1 1 calc R . .
H16B H -0.2179 0.4746 0.0443 0.112 Uiso 1 1 calc R . .
H16C H -0.1530 0.5020 -0.0025 0.112 Uiso 1 1 calc R . .
C17 C -0.0809(2) 0.34732(19) -0.01688(17) 0.0847(8) Uani 1 1 d . . .
H17A H -0.0305 0.3479 0.0333 0.127 Uiso 1 1 calc R . .
H17B H -0.0721 0.3906 -0.0534 0.127 Uiso 1 1 calc R . .
H17C H -0.0858 0.2907 -0.0418 0.127 Uiso 1 1 calc R . .
C18 C -0.2463(2) 0.3662(2) -0.08084(17) 0.0941(9) Uani 1 1 d . . .
H18A H -0.2360 0.4088 -0.1172 0.141 Uiso 1 1 calc R . .
H18B H -0.3012 0.3797 -0.0713 0.141 Uiso 1 1 calc R . .
H18C H -0.2508 0.3092 -0.1050 0.141 Uiso 1 1 calc R . .
C19 C -0.35367(16) 0.12815(17) 0.07612(18) 0.0735(7) Uani 1 1 d . . .
C20 C -0.3838(3) 0.1187(4) 0.1505(3) 0.177(2) Uani 1 1 d . . .
H20A H -0.4369 0.0831 0.1363 0.266 Uiso 1 1 calc R . .
H20B H -0.3966 0.1753 0.1675 0.266 Uiso 1 1 calc R . .
H20C H -0.3367 0.0916 0.1944 0.266 Uiso 1 1 calc R . .
C21 C -0.4296(3) 0.1692(4) 0.0113(5) 0.271(5) Uani 1 1 d . . .
H21A H -0.4139 0.1765 -0.0371 0.406 Uiso 1 1 calc R . .
H21B H -0.4423 0.2252 0.0297 0.406 Uiso 1 1 calc R . .
H21C H -0.4818 0.1325 -0.0009 0.406 Uiso 1 1 calc R . .
C22 C -0.3327(3) 0.0375(2) 0.0551(4) 0.165(2) Uani 1 1 d . . .
H22A H -0.3139 0.0397 0.0081 0.248 Uiso 1 1 calc R . .
H22B H -0.3855 0.0017 0.0432 0.248 Uiso 1 1 calc R . .
H22C H -0.2854 0.0132 0.1006 0.248 Uiso 1 1 calc R . .
C23 C 0.29895(16) -0.05824(15) 0.23208(16) 0.0646(6) Uani 1 1 d . . .
C24 C 0.3091(3) -0.09935(19) 0.3135(2) 0.1042(11) Uani 1 1 d . . .
H24A H 0.2521 -0.0987 0.3220 0.156 Uiso 1 1 calc R . .
H24B H 0.3524 -0.0669 0.3564 0.156 Uiso 1 1 calc R . .
H24C H 0.3293 -0.1586 0.3141 0.156 Uiso 1 1 calc R . .
C25 C 0.3898(2) -0.0614(2) 0.2186(2) 0.1076(11) Uani 1 1 d . . .
H25A H 0.3839 -0.0357 0.1667 0.161 Uiso 1 1 calc R . .
H25B H 0.4088 -0.1211 0.2194 0.161 Uiso 1 1 calc R . .
H25C H 0.4336 -0.0294 0.2614 0.161 Uiso 1 1 calc R . .
C26 C 0.2318(2) -0.11223(19) 0.1652(3) 0.1151(13) Uani 1 1 d . . .
H26A H 0.1745 -0.1117 0.1730 0.173 Uiso 1 1 calc R . .
H26B H 0.2530 -0.1713 0.1678 0.173 Uiso 1 1 calc R . .
H26C H 0.2256 -0.0877 0.1127 0.173 Uiso 1 1 calc R . .
C27 C 0.33619(18) 0.27272(17) 0.2040(2) 0.0892(10) Uani 1 1 d . . .
C28 C 0.4264(2) 0.2426(2) 0.1982(3) 0.1360(18) Uani 1 1 d . . .
H28A H 0.4591 0.2103 0.2465 0.204 Uiso 1 1 calc R . .
H28B H 0.4609 0.2927 0.1934 0.204 Uiso 1 1 calc R . .
H28C H 0.4156 0.2060 0.1510 0.204 Uiso 1 1 calc R . .
C29 C 0.2861(2) 0.3240(2) 0.1265(3) 0.1155(13) Uani 1 1 d . . .
H29A H 0.3223 0.3726 0.1213 0.173 Uiso 1 1 calc R . .
H29B H 0.2302 0.3451 0.1296 0.173 Uiso 1 1 calc R . .
H29C H 0.2744 0.2866 0.0797 0.173 Uiso 1 1 calc R . .
C30 C 0.3560(2) 0.3321(2) 0.2803(3) 0.1239(14) Uani 1 1 d . . .
H30A H 0.3876 0.2991 0.3285 0.186 Uiso 1 1 calc R . .
H30B H 0.3003 0.3532 0.2841 0.186 Uiso 1 1 calc R . .
H30C H 0.3923 0.3807 0.2755 0.186 Uiso 1 1 calc R . .
C31 C 0.09844(14) 0.21885(14) 0.36755(12) 0.0524(5) Uani 1 1 d . . .
H31A H 0.1584 0.2011 0.3705 0.063 Uiso 1 1 calc R . .
H31B H 0.0757 0.1765 0.3973 0.063 Uiso 1 1 calc R . .
C32 C 0.10156(14) 0.30757(14) 0.40432(13) 0.0544(5) Uani 1 1 d . . .
C33 C 0.11227(17) 0.3228(2) 0.48548(15) 0.0766(7) Uani 1 1 d . . .
H33A H 0.1172 0.2764 0.5214 0.092 Uiso 1 1 calc R . .
C34 C 0.1156(2) 0.4084(2) 0.51230(18) 0.0975(10) Uani 1 1 d . . .
H34A H 0.1236 0.4199 0.5669 0.117 Uiso 1 1 calc R . .
C35 C 0.1071(2) 0.4755(2) 0.45902(18) 0.0904(9) Uani 1 1 d . . .
H35A H 0.1085 0.5332 0.4763 0.108 Uiso 1 1 calc R . .
C36 C 0.09640(17) 0.45633(15) 0.37901(15) 0.0685(6) Uani 1 1 d . . .
H36A H 0.0912 0.5022 0.3426 0.082 Uiso 1 1 calc R . .
C37 C 0.10425(17) 0.46150(13) 0.19814(16) 0.0642(6) Uani 1 1 d . . .
H37A H 0.0916 0.4627 0.1401 0.096 Uiso 1 1 calc R . .
H37B H 0.1673 0.4715 0.2258 0.096 Uiso 1 1 calc R . .
H37C H 0.0702 0.5063 0.2130 0.096 Uiso 1 1 calc R . .
C38 C 0.3739(7) 0.1440(8) 0.4530(7) 0.166(4) Uani 0.50 1 d P . .
H38A H 0.3368 0.1385 0.4864 0.249 Uiso 0.50 1 calc PR . .
H38B H 0.3375 0.1375 0.3965 0.249 Uiso 0.50 1 calc PR . .
H38C H 0.4021 0.2004 0.4614 0.249 Uiso 0.50 1 calc PR . .
C39 C 0.4411(6) 0.0781(7) 0.4747(7) 0.207(4) Uani 1 1 d . . .
C40 C 0.4346(5) 0.0133(8) 0.5290(6) 0.196(3) Uani 1 1 d . . .
H40A H 0.3887 0.0183 0.5510 0.235 Uiso 1 1 calc R . .
C41 C 0.4936(8) -0.0605(7) 0.5533(5) 0.228(4) Uani 1 1 d . . .
H41A H 0.4849 -0.0986 0.5917 0.274 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al 0.0542(4) 0.0335(3) 0.0529(4) 0.0011(2) 0.0265(3) 0.0001(2)
O1 0.0570(8) 0.0490(8) 0.0583(9) 0.0125(6) 0.0224(7) -0.0024(6)
O2 0.0658(9) 0.0345(7) 0.1019(12) 0.0052(7) 0.0537(9) 0.0003(6)
N1 0.0448(8) 0.0408(8) 0.0486(9) 0.0033(7) 0.0222(7) 0.0023(6)
N2 0.0598(10) 0.0485(10) 0.0516(10) -0.0031(8) 0.0193(8) -0.0001(8)
C1 0.0510(11) 0.0437(11) 0.0535(12) 0.0033(9) 0.0258(10) 0.0047(8)
C2 0.0611(12) 0.0488(12) 0.0505(12) 0.0014(9) 0.0239(10) 0.0093(9)
C3 0.0584(13) 0.0574(13) 0.0557(13) -0.0040(10) 0.0136(11) 0.0081(10)
C4 0.0503(12) 0.0497(12) 0.0762(15) -0.0051(11) 0.0213(11) 0.0014(9)
C5 0.0517(11) 0.0456(11) 0.0658(14) 0.0059(10) 0.0278(10) 0.0028(9)
C6 0.0465(10) 0.0435(10) 0.0530(11) 0.0047(8) 0.0247(9) 0.0053(8)
C7 0.0506(11) 0.0463(11) 0.0547(12) 0.0069(9) 0.0295(10) 0.0022(8)
C8 0.0528(11) 0.0341(10) 0.0658(13) -0.0002(9) 0.0307(10) -0.0028(8)
C9 0.0489(10) 0.0373(10) 0.0553(12) 0.0002(8) 0.0263(9) -0.0034(8)
C10 0.0572(12) 0.0375(10) 0.0569(12) 0.0008(8) 0.0267(10) -0.0016(8)
C11 0.0551(12) 0.0427(11) 0.0621(13) -0.0005(9) 0.0262(10) 0.0037(9)
C12 0.0515(12) 0.0559(13) 0.0898(17) -0.0042(12) 0.0372(12) 0.0016(10)
C13 0.0544(12) 0.0433(11) 0.0908(16) -0.0059(11) 0.0395(12) -0.0071(9)
C14 0.0540(11) 0.0354(10) 0.0683(13) -0.0027(9) 0.0329(10) -0.0031(8)
C15 0.0816(15) 0.0607(14) 0.0482(12) 0.0079(10) 0.0254(11) 0.0068(11)
C16 0.1039(19) 0.0558(14) 0.0667(16) 0.0163(11) 0.0323(15) 0.0121(13)
C17 0.117(2) 0.088(2) 0.0704(16) 0.0167(14) 0.0597(16) 0.0162(16)
C18 0.124(2) 0.089(2) 0.0563(16) 0.0151(14) 0.0139(16) 0.0048(18)
C19 0.0556(13) 0.0642(15) 0.0963(19) -0.0082(14) 0.0201(13) -0.0069(11)
C20 0.110(3) 0.265(6) 0.184(5) -0.061(4) 0.085(3) -0.102(4)
C21 0.076(2) 0.203(5) 0.412(10) 0.164(6) -0.077(4) -0.055(3)
C22 0.121(3) 0.102(3) 0.280(6) -0.076(3) 0.077(4) -0.046(2)
C23 0.0698(14) 0.0465(12) 0.0825(17) 0.0009(11) 0.0325(13) 0.0122(10)
C24 0.144(3) 0.0610(17) 0.116(3) 0.0258(17) 0.056(2) 0.0256(17)
C25 0.106(2) 0.0742(19) 0.169(3) 0.014(2) 0.081(2) 0.0357(17)
C26 0.117(3) 0.0647(18) 0.149(3) -0.038(2) 0.025(2) 0.0121(17)
C27 0.0684(15) 0.0553(15) 0.167(3) -0.0139(17) 0.0707(19) -0.0143(12)
C28 0.087(2) 0.087(2) 0.275(6) -0.021(3) 0.115(3) -0.0253(17)
C29 0.128(3) 0.075(2) 0.184(4) 0.030(2) 0.106(3) -0.0114(18)
C30 0.100(2) 0.075(2) 0.204(4) -0.044(2) 0.061(3) -0.0379(17)
C31 0.0539(11) 0.0533(12) 0.0521(12) 0.0116(9) 0.0208(10) 0.0047(9)
C32 0.0524(12) 0.0609(13) 0.0493(12) 0.0021(10) 0.0164(10) 0.0001(10)
C33 0.0890(18) 0.0886(19) 0.0494(14) -0.0021(13) 0.0196(13) -0.0097(14)
C34 0.123(3) 0.114(3) 0.0541(16) -0.0231(17) 0.0278(16) -0.016(2)
C35 0.120(2) 0.0788(19) 0.0721(19) -0.0240(16) 0.0317(17) -0.0078(17)
C36 0.0845(17) 0.0544(14) 0.0657(15) -0.0099(11) 0.0245(13) -0.0007(11)
C37 0.0816(16) 0.0386(11) 0.0804(16) 0.0001(11) 0.0377(13) -0.0027(10)
C38 0.113(7) 0.229(13) 0.161(10) -0.028(8) 0.055(7) 0.011(8)
C39 0.147(7) 0.270(11) 0.223(8) -0.129(8) 0.087(6) -0.092(7)
C40 0.129(5) 0.213(8) 0.255(9) -0.100(7) 0.076(5) -0.020(6)
C41 0.176(7) 0.262(11) 0.258(9) -0.119(8) 0.089(8) -0.072(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Al O1 1.7516(15) . ?
Al O2 1.7573(14) . ?
Al C37 1.981(2) . ?
Al N2 2.0570(18) . ?
Al N1 2.2150(16) . ?
O1 C1 1.355(2) . ?
O2 C14 1.336(2) . ?
N1 C31 1.470(2) . ?
N1 C8 1.486(2) . ?
N1 C7 1.500(2) . ?
N2 C32 1.346(3) . ?
N2 C36 1.345(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.390(3) . ?
C2 C15 1.545(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.383(3) . ?
C4 C19 1.543(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.496(3) . ?
C8 C9 1.505(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.393(3) . ?
C11 C23 1.533(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.406(3) . ?
C13 C27 1.556(3) . ?
C15 C16 1.543(3) . ?
C15 C17 1.532(4) . ?
C15 C18 1.543(4) . ?
C19 C21 1.478(5) . ?
C19 C22 1.499(4) . ?
C19 C20 1.528(5) . ?
C23 C24 1.507(4) . ?
C23 C26 1.524(4) . ?
C23 C25 1.531(4) . ?
C27 C28 1.533(4) . ?
C27 C29 1.528(5) . ?
C27 C30 1.549(5) . ?
C31 C32 1.494(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.385(4) . ?
C34 C35 1.359(4) . ?
C35 C36 1.374(4) . ?
C38 C39 1.418(12) . ?
C38 C41 2.485(19) 3_656 ?
C39 C40 1.398(11) . ?
C39 C41 1.309(11) 3_656 ?
C40 C41 1.434(11) . ?
C41 C39 1.309(11) 3_656 ?
C41 C38 2.485(19) 3_656 ?

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
O1 Al O2 124.22(8) . . ?
O1 Al C37 97.43(9) . . ?
O2 Al C37 96.55(8) . . ?
O1 Al N2 116.53(7) . . ?
O2 Al N2 114.58(8) . . ?
C37 Al N2 97.64(9) . . ?
O1 Al N1 86.60(6) . . ?
O2 Al N1 85.81(6) . . ?
C37 Al N1 172.99(9) . . ?
N2 Al N1 75.40(7) . . ?
C1 O1 Al 140.12(12) . . ?
C14 O2 Al 141.92(12) . . ?
C31 N1 C8 111.93(15) . . ?
C31 N1 C7 108.42(14) . . ?
C8 N1 C7 108.79(15) . . ?
C31 N1 Al 106.83(11) . . ?
C8 N1 Al 110.97(11) . . ?
C7 N1 Al 109.86(11) . . ?
C32 N2 C36 118.69(19) . . ?
C32 N2 Al 119.04(14) . . ?
C36 N2 Al 122.22(16) . . ?
O1 C1 C6 118.76(18) . . ?
O1 C1 C2 120.89(17) . . ?
C6 C1 C2 120.32(18) . . ?
C3 C2 C1 117.38(19) . . ?
C3 C2 C15 122.0(2) . . ?
C1 C2 C15 120.66(19) . . ?
C2 C3 C4 124.0(2) . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C19 122.5(2) . . ?
C5 C4 C19 120.6(2) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C6 C1 120.06(19) . . ?
C5 C6 C7 120.12(17) . . ?
C1 C6 C7 119.70(17) . . ?
C6 C7 N1 113.88(15) . . ?
N1 C8 C9 114.63(16) . . ?
C10 C9 C14 120.21(17) . . ?
C10 C9 C8 119.78(16) . . ?
C14 C9 C8 119.80(17) . . ?
C11 C10 C9 122.19(18) . . ?
C10 C11 C12 116.28(18) . . ?
C10 C11 C23 120.71(18) . . ?
C12 C11 C23 123.01(19) . . ?
C13 C12 C11 124.43(19) . . ?
C12 C13 C14 117.33(18) . . ?
C12 C13 C27 121.62(19) . . ?
C14 C13 C27 121.05(19) . . ?
O2 C14 C13 120.32(17) . . ?
O2 C14 C9 120.22(17) . . ?
C13 C14 C9 119.45(17) . . ?
C16 C15 C17 109.8(2) . . ?
C16 C15 C18 106.9(2) . . ?
C17 C15 C18 107.8(2) . . ?
C16 C15 C2 110.33(18) . . ?
C17 C15 C2 109.58(19) . . ?
C18 C15 C2 112.4(2) . . ?
C21 C19 C22 113.4(4) . . ?
C21 C19 C20 106.3(4) . . ?
C22 C19 C20 106.0(4) . . ?
C21 C19 C4 111.4(3) . . ?
C22 C19 C4 109.6(2) . . ?
C20 C19 C4 109.9(2) . . ?
C24 C23 C26 108.3(3) . . ?
C24 C23 C11 109.7(2) . . ?
C26 C23 C11 109.2(2) . . ?
C24 C23 C25 108.9(2) . . ?
C26 C23 C25 108.2(3) . . ?
C11 C23 C25 112.4(2) . . ?
C28 C27 C29 108.1(3) . . ?
C28 C27 C30 108.1(3) . . ?
C29 C27 C30 110.3(3) . . ?
C28 C27 C13 111.4(2) . . ?
C29 C27 C13 110.7(2) . . ?
C30 C27 C13 108.1(2) . . ?
N1 C31 C32 108.26(16) . . ?
N2 C32 C33 121.4(2) . . ?
N2 C32 C31 114.28(18) . . ?
C33 C32 C31 124.4(2) . . ?
C34 C33 C32 118.7(3) . . ?
C35 C34 C33 120.1(3) . . ?
C34 C35 C36 118.5(3) . . ?
N2 C36 C35 122.6(2) . . ?
C39 C38 C41 23.3(6) . 3_656 ?
C38 C39 C40 117.7(11) . . ?
C38 C39 C41 131.3(15) . 3_656 ?
C40 C39 C41 110.7(11) . 3_656 ?
C39 C40 C41 124.6(9) . . ?
C40 C41 C39 124.6(10) . 3_656 ?
C40 C41 C38 149.9(9) . 3_656 ?
C39 C41 C38 25.4(8) 3_656 3_656 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.042
#==END

data_compound_4
_database_code_CSD               213987

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H61 Al N2 O3'
_chemical_formula_weight         656.90

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9123(19)
_cell_length_b                   11.7193(12)
_cell_length_c                   18.5419(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.582(2)
_cell_angle_gamma                90.00
_cell_volume                     3965.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3292
_cell_measurement_theta_min      2.602
_cell_measurement_theta_max      21.726

_exptl_crystal_description       parallelpiped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22096
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.01
_reflns_number_total             7801
_reflns_number_gt                3516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7801
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.3018
_refine_ls_wR_factor_gt          0.2472
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.006

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
Al Al 0.31419(7) 0.75272(12) 0.38593(8) 0.0496(4) Uani 1 1 d . . .
O1 O 0.22946(16) 0.8009(3) 0.38126(17) 0.0592(8) Uani 1 1 d . . .
O2 O 0.34056(16) 0.6077(2) 0.39325(17) 0.0537(8) Uani 1 1 d . . .
O3 O 0.36729(18) 0.7917(3) 0.48289(18) 0.0667(9) Uani 1 1 d . . .
N1 N 0.26373(18) 0.7337(3) 0.2580(2) 0.0458(9) Uani 1 1 d . . .
N2 N 0.3770(2) 0.8684(3) 0.3529(2) 0.0625(11) Uani 1 1 d . . .
C1 C 0.1634(2) 0.8343(4) 0.3278(2) 0.0477(10) Uani 1 1 d . . .
C2 C 0.1155(2) 0.8999(4) 0.3496(3) 0.0505(11) Uani 1 1 d . . .
C3 C 0.0497(2) 0.9341(4) 0.2902(3) 0.0524(11) Uani 1 1 d . . .
H3A H 0.0186 0.9793 0.3043 0.063 Uiso 1 1 calc R . .
C4 C 0.0273(2) 0.9057(4) 0.2114(3) 0.0508(11) Uani 1 1 d . . .
C5 C 0.0741(2) 0.8362(4) 0.1925(3) 0.0529(11) Uani 1 1 d . . .
H5A H 0.0609 0.8146 0.1403 0.064 Uiso 1 1 calc R . .
C6 C 0.1404(2) 0.7979(4) 0.2495(2) 0.0488(11) Uani 1 1 d . . .
C7 C 0.1841(2) 0.7089(4) 0.2293(3) 0.0524(11) Uani 1 1 d . . .
H7A H 0.1778 0.6365 0.2512 0.063 Uiso 1 1 calc R . .
H7B H 0.1644 0.7005 0.1725 0.063 Uiso 1 1 calc R . .
C8 C 0.2986(2) 0.6354(4) 0.2345(3) 0.0538(12) Uani 1 1 d . . .
H8A H 0.3510 0.6488 0.2532 0.065 Uiso 1 1 calc R . .
H8B H 0.2789 0.6305 0.1776 0.065 Uiso 1 1 calc R . .
C9 C 0.2857(2) 0.5242(4) 0.2675(2) 0.0452(10) Uani 1 1 d . . .
C10 C 0.2484(2) 0.4347(4) 0.2191(3) 0.0539(11) Uani 1 1 d . . .
H10A H 0.2313 0.4435 0.1648 0.065 Uiso 1 1 calc R . .
C11 C 0.2358(2) 0.3319(4) 0.2496(3) 0.0506(11) Uani 1 1 d . . .
C12 C 0.2666(2) 0.3241(4) 0.3308(3) 0.0515(11) Uani 1 1 d . . .
H12A H 0.2620 0.2547 0.3527 0.062 Uiso 1 1 calc R . .
C13 C 0.3039(2) 0.4107(4) 0.3827(2) 0.0473(10) Uani 1 1 d . . .
C14 C 0.3102(2) 0.5152(4) 0.3485(2) 0.0471(10) Uani 1 1 d . . .
C15 C 0.1350(3) 0.9331(5) 0.4357(3) 0.0630(13) Uani 1 1 d . . .
C16 C 0.1505(4) 0.8253(5) 0.4863(3) 0.0906(19) Uani 1 1 d . . .
H16A H 0.1900 0.7838 0.4815 0.136 Uiso 1 1 calc R . .
H16B H 0.1074 0.7783 0.4689 0.136 Uiso 1 1 calc R . .
H16C H 0.1638 0.8462 0.5403 0.136 Uiso 1 1 calc R . .
C17 C 0.0720(3) 0.9961(6) 0.4477(3) 0.096(2) Uani 1 1 d . . .
H17A H 0.0606 1.0652 0.4173 0.144 Uiso 1 1 calc R . .
H17B H 0.0869 1.0144 0.5024 0.144 Uiso 1 1 calc R . .
H17C H 0.0295 0.9481 0.4308 0.144 Uiso 1 1 calc R . .
C18 C 0.2010(3) 1.0124(5) 0.4639(3) 0.0885(18) Uani 1 1 d . . .
H18A H 0.2415 0.9754 0.4580 0.133 Uiso 1 1 calc R . .
H18B H 0.2142 1.0307 0.5184 0.133 Uiso 1 1 calc R . .
H18C H 0.1890 1.0812 0.4333 0.133 Uiso 1 1 calc R . .
C19 C -0.0457(2) 0.9443(5) 0.1483(3) 0.0643(13) Uani 1 1 d . . .
C20 C -0.0927(4) 0.8378(6) 0.1121(5) 0.140(3) Uani 1 1 d . . .
H20A H -0.0659 0.7872 0.0925 0.210 Uiso 1 1 calc R . .
H20B H -0.1373 0.8606 0.0696 0.210 Uiso 1 1 calc R . .
H20C H -0.1040 0.7994 0.1516 0.210 Uiso 1 1 calc R . .
C21 C -0.0905(4) 1.0171(8) 0.1779(4) 0.150(4) Uani 1 1 d . . .
H21A H -0.0641 1.0859 0.2000 0.225 Uiso 1 1 calc R . .
H21B H -0.1002 0.9765 0.2177 0.225 Uiso 1 1 calc R . .
H21C H -0.1359 1.0359 0.1352 0.225 Uiso 1 1 calc R . .
C22 C -0.0346(4) 1.0001(9) 0.0821(4) 0.162(4) Uani 1 1 d . . .
H22A H -0.0067 1.0689 0.1004 0.243 Uiso 1 1 calc R . .
H22B H -0.0813 1.0183 0.0412 0.243 Uiso 1 1 calc R . .
H22C H -0.0086 0.9493 0.0618 0.243 Uiso 1 1 calc R . .
C23 C 0.2773(3) 0.8403(4) 0.2241(3) 0.0576(12) Uani 1 1 d . . .
H23A H 0.2469 0.9009 0.2304 0.069 Uiso 1 1 calc R . .
H23B H 0.2652 0.8302 0.1684 0.069 Uiso 1 1 calc R . .
C24 C 0.3568(3) 0.8710(4) 0.2660(3) 0.0661(13) Uani 1 1 d . . .
H24A H 0.3868 0.8170 0.2523 0.079 Uiso 1 1 calc R . .
H24B H 0.3654 0.9466 0.2502 0.079 Uiso 1 1 calc R . .
C25 C 0.3639(4) 0.9840(5) 0.3797(3) 0.0888(18) Uani 1 1 d . . .
H25A H 0.3920 1.0401 0.3660 0.133 Uiso 1 1 calc R . .
H25B H 0.3787 0.9834 0.4358 0.133 Uiso 1 1 calc R . .
H25C H 0.3128 1.0025 0.3546 0.133 Uiso 1 1 calc R . .
C26 C 0.4572(3) 0.8415(6) 0.3942(4) 0.098(2) Uani 1 1 d . . .
H26A H 0.4851 0.8953 0.3785 0.146 Uiso 1 1 calc R . .
H26B H 0.4662 0.7657 0.3805 0.146 Uiso 1 1 calc R . .
H26C H 0.4714 0.8461 0.4501 0.146 Uiso 1 1 calc R . .
C27 C 0.1917(3) 0.2373(4) 0.1945(3) 0.0624(13) Uani 1 1 d . . .
C28 C 0.1704(4) 0.1425(5) 0.2376(4) 0.0911(19) Uani 1 1 d . . .
H28A H 0.2139 0.1075 0.2753 0.137 Uiso 1 1 calc R . .
H28B H 0.1418 0.0862 0.2004 0.137 Uiso 1 1 calc R . .
H28C H 0.1422 0.1741 0.2643 0.137 Uiso 1 1 calc R . .
C29 C 0.1208(4) 0.2828(6) 0.1350(4) 0.142(4) Uani 1 1 d . . .
H29A H 0.1306 0.3427 0.1053 0.213 Uiso 1 1 calc R . .
H29B H 0.0918 0.3124 0.1616 0.213 Uiso 1 1 calc R . .
H29C H 0.0944 0.2225 0.1001 0.213 Uiso 1 1 calc R . .
C30 C 0.2344(5) 0.1855(7) 0.1537(6) 0.167(4) Uani 1 1 d . . .
H30A H 0.2480 0.2435 0.1256 0.250 Uiso 1 1 calc R . .
H30B H 0.2052 0.1287 0.1174 0.250 Uiso 1 1 calc R . .
H30C H 0.2777 0.1505 0.1917 0.250 Uiso 1 1 calc R . .
C31 C 0.3387(2) 0.3934(4) 0.4722(3) 0.0569(12) Uani 1 1 d . . .
C32 C 0.3014(3) 0.4712(5) 0.5117(3) 0.0746(15) Uani 1 1 d . . .
H32A H 0.3058 0.5493 0.4986 0.112 Uiso 1 1 calc R . .
H32B H 0.3244 0.4616 0.5677 0.112 Uiso 1 1 calc R . .
H32C H 0.2504 0.4514 0.4935 0.112 Uiso 1 1 calc R . .
C33 C 0.4206(2) 0.4202(5) 0.5031(3) 0.0722(15) Uani 1 1 d . . .
H33A H 0.4273 0.4970 0.4891 0.108 Uiso 1 1 calc R . .
H33B H 0.4438 0.3682 0.4802 0.108 Uiso 1 1 calc R . .
H33C H 0.4421 0.4123 0.5593 0.108 Uiso 1 1 calc R . .
C34 C 0.3306(3) 0.2695(5) 0.4949(3) 0.0899(19) Uani 1 1 d . . .
H34A H 0.3538 0.2190 0.4711 0.135 Uiso 1 1 calc R . .
H34B H 0.2796 0.2507 0.4768 0.135 Uiso 1 1 calc R . .
H34C H 0.3534 0.2615 0.5511 0.135 Uiso 1 1 calc R . .
C35 C 0.4065(7) 0.7367(11) 0.5508(7) 0.140(4) Uiso 0.70 1 d P . .
H35A H 0.4466 0.6968 0.5449 0.168 Uiso 0.70 1 calc PR . .
H35B H 0.3753 0.6799 0.5600 0.168 Uiso 0.70 1 calc PR . .
C35' C 0.3598(7) 0.8231(13) 0.5490(8) 0.047(3) Uiso 0.30 1 d P . .
H35C H 0.3244 0.7739 0.5575 0.057 Uiso 0.30 1 calc PR . .
H35D H 0.3420 0.9009 0.5440 0.057 Uiso 0.30 1 calc PR . .
C36 C 0.4375(3) 0.8136(5) 0.6223(3) 0.0707(14) Uiso 1 1 d . . .
C37 C 0.4099(6) 0.9093(9) 0.6257(7) 0.108(3) Uiso 0.70 1 d P . .
H37A H 0.3695 0.9357 0.5827 0.130 Uiso 0.70 1 calc PR . .
C37' C 0.4473(8) 0.8898(13) 0.6786(9) 0.049(3) Uiso 0.30 1 d P . .
H37B H 0.4074 0.9380 0.6681 0.058 Uiso 0.30 1 calc PR . .
C38 C 0.4410(7) 0.9781(12) 0.6963(7) 0.202(5) Uiso 1 1 d . . .
H38A H 0.4244 1.0484 0.7057 0.243 Uiso 1 1 calc R . .
C39 C 0.5053(5) 0.9122(7) 0.7503(5) 0.125(3) Uiso 1 1 d . . .
H39A H 0.5180(13) 0.933(2) 0.795(4) 0.150 Uiso 1 1 d R . .
C40 C 0.5431(11) 0.8344(8) 0.7547(14) 0.097(3) Uiso 0.70 1 d P . .
H40B H 0.548(9) 0.8340(11) 0.760(11) 0.117 Uiso 0.70 1 d PR . .
C40' C 0.5503(11) 0.7308(17) 0.7011(11) 0.075(5) Uiso 0.30 1 d P . .
H40A H 0.5887 0.6792 0.7128 0.090 Uiso 0.30 1 calc PR . .
C41 C 0.5081(8) 0.7721(13) 0.6859(9) 0.148(5) Uiso 0.70 1 d P . .
H41A H 0.5285 0.7037 0.6790 0.177 Uiso 0.70 1 calc PR . .
C41' C 0.4813(8) 0.7369(13) 0.6285(10) 0.051(4) Uiso 0.30 1 d P . .
H41B H 0.4716 0.6833 0.5886 0.061 Uiso 0.30 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al 0.0496(7) 0.0539(8) 0.0418(7) -0.0035(6) 0.0145(6) -0.0019(6)
O1 0.0509(17) 0.085(2) 0.0374(17) -0.0063(15) 0.0133(15) 0.0064(16)
O2 0.0577(17) 0.0527(19) 0.0437(17) 0.0015(14) 0.0129(15) -0.0003(15)
O3 0.066(2) 0.069(2) 0.0454(19) -0.0064(16) 0.0020(16) 0.0040(17)
N1 0.0489(19) 0.047(2) 0.046(2) 0.0003(16) 0.0233(17) 0.0006(17)
N2 0.054(2) 0.059(3) 0.065(3) 0.006(2) 0.014(2) -0.0017(19)
C1 0.049(2) 0.059(3) 0.035(2) -0.003(2) 0.017(2) -0.003(2)
C2 0.053(2) 0.053(3) 0.053(3) -0.008(2) 0.029(2) -0.011(2)
C3 0.053(3) 0.051(3) 0.060(3) -0.005(2) 0.030(2) -0.001(2)
C4 0.049(2) 0.058(3) 0.046(3) -0.002(2) 0.020(2) -0.002(2)
C5 0.049(2) 0.067(3) 0.039(2) -0.006(2) 0.014(2) 0.000(2)
C6 0.052(2) 0.052(3) 0.044(3) -0.004(2) 0.021(2) 0.000(2)
C7 0.052(2) 0.065(3) 0.040(2) -0.009(2) 0.018(2) 0.000(2)
C8 0.059(3) 0.056(3) 0.053(3) 0.002(2) 0.029(2) 0.007(2)
C9 0.052(2) 0.046(2) 0.041(2) 0.0041(19) 0.022(2) 0.006(2)
C10 0.066(3) 0.057(3) 0.041(3) 0.002(2) 0.024(2) 0.009(2)
C11 0.057(3) 0.047(3) 0.047(3) 0.004(2) 0.020(2) 0.008(2)
C12 0.053(2) 0.049(3) 0.048(3) 0.007(2) 0.016(2) 0.002(2)
C13 0.045(2) 0.056(3) 0.040(2) 0.006(2) 0.015(2) 0.004(2)
C14 0.050(2) 0.049(3) 0.040(2) -0.005(2) 0.016(2) -0.003(2)
C15 0.066(3) 0.082(4) 0.048(3) -0.024(3) 0.030(2) -0.012(3)
C16 0.121(5) 0.109(5) 0.053(3) -0.004(3) 0.046(4) -0.008(4)
C17 0.089(4) 0.131(6) 0.079(4) -0.046(4) 0.045(4) -0.005(4)
C18 0.084(4) 0.109(5) 0.068(4) -0.039(3) 0.026(3) -0.021(4)
C19 0.047(2) 0.080(4) 0.061(3) 0.007(3) 0.017(2) 0.009(3)
C20 0.075(4) 0.116(6) 0.172(8) -0.003(5) -0.011(5) -0.004(4)
C21 0.109(5) 0.224(10) 0.086(5) -0.026(5) 0.006(4) 0.098(6)
C22 0.112(6) 0.266(12) 0.108(6) 0.099(7) 0.045(5) 0.079(7)
C23 0.073(3) 0.054(3) 0.050(3) 0.007(2) 0.030(3) -0.002(2)
C24 0.064(3) 0.065(3) 0.072(4) 0.006(3) 0.030(3) -0.011(3)
C25 0.115(5) 0.062(4) 0.081(4) -0.007(3) 0.030(4) -0.005(3)
C26 0.049(3) 0.119(5) 0.112(5) 0.030(4) 0.020(3) -0.002(3)
C27 0.078(3) 0.051(3) 0.052(3) -0.005(2) 0.019(3) 0.000(3)
C28 0.104(4) 0.059(4) 0.091(4) -0.006(3) 0.019(4) -0.016(3)
C29 0.138(6) 0.087(5) 0.110(6) 0.029(4) -0.047(5) -0.035(5)
C30 0.193(9) 0.159(8) 0.215(10) -0.128(7) 0.151(8) -0.076(7)
C31 0.053(2) 0.068(3) 0.040(3) 0.010(2) 0.007(2) -0.003(2)
C32 0.067(3) 0.106(4) 0.051(3) 0.000(3) 0.024(3) -0.009(3)
C33 0.050(3) 0.089(4) 0.062(3) 0.012(3) 0.006(2) 0.007(3)
C34 0.114(5) 0.077(4) 0.053(3) 0.022(3) 0.007(3) -0.011(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Al O3 1.743(3) . ?
Al O1 1.748(3) . ?
Al O2 1.768(3) . ?
Al N2 2.096(4) . ?
Al N1 2.186(4) . ?
O1 C1 1.350(5) . ?
O2 C14 1.351(5) . ?
O3 C35' 1.345(14) . ?
O3 C35 1.350(12) . ?
N1 C23 1.471(5) . ?
N1 C7 1.485(5) . ?
N1 C8 1.497(5) . ?
N2 C24 1.497(6) . ?
N2 C25 1.501(6) . ?
N2 C26 1.502(6) . ?
C1 C6 1.403(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.391(6) . ?
C2 C15 1.534(6) . ?
C3 C4 1.386(6) . ?
C4 C5 1.385(6) . ?
C4 C19 1.525(6) . ?
C5 C6 1.396(6) . ?
C6 C7 1.499(6) . ?
C8 C9 1.505(6) . ?
C9 C14 1.385(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.383(6) . ?
C11 C27 1.525(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.407(6) . ?
C13 C31 1.535(6) . ?
C15 C18 1.522(7) . ?
C15 C16 1.529(7) . ?
C15 C17 1.545(7) . ?
C19 C22 1.485(8) . ?
C19 C21 1.487(8) . ?
C19 C20 1.542(8) . ?
C23 C24 1.502(6) . ?
C27 C30 1.474(8) . ?
C27 C29 1.501(8) . ?
C27 C28 1.525(7) . ?
C31 C33 1.529(6) . ?
C31 C32 1.536(7) . ?
C31 C34 1.539(7) . ?
C35 C36 1.515(13) . ?
C35' C36 1.603(14) . ?
C36 C41' 1.226(15) . ?
C36 C37 1.261(11) . ?
C36 C37' 1.328(16) . ?
C36 C41 1.509(16) . ?
C37 C38 1.449(15) . ?
C37' C39 1.392(16) . ?
C37' C40 1.97(3) . ?
C38 C39 1.487(13) . ?
C39 C40 1.165(14) . ?
C40 C41 1.39(3) . ?
C40 C40' 1.61(2) . ?
C40' C41' 1.49(3) . ?

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 Al O1 98.14(16) . . ?
O3 Al O2 97.68(16) . . ?
O1 Al O2 124.44(16) . . ?
O3 Al N2 86.86(17) . . ?
O1 Al N2 116.96(16) . . ?
O2 Al N2 116.81(16) . . ?
O3 Al N1 166.37(16) . . ?
O1 Al N1 87.92(13) . . ?
O2 Al N1 88.78(14) . . ?
N2 Al N1 79.52(15) . . ?
C1 O1 Al 140.2(3) . . ?
C14 O2 Al 132.6(3) . . ?
C35' O3 C35 60.9(8) . . ?
C35' O3 Al 140.3(6) . . ?
C35 O3 Al 136.3(6) . . ?
C23 N1 C7 111.4(3) . . ?
C23 N1 C8 110.1(3) . . ?
C7 N1 C8 107.4(3) . . ?
C23 N1 Al 107.1(3) . . ?
C7 N1 Al 111.8(2) . . ?
C8 N1 Al 109.2(2) . . ?
C24 N2 C25 109.3(4) . . ?
C24 N2 C26 109.0(4) . . ?
C25 N2 C26 108.1(4) . . ?
C24 N2 Al 113.1(3) . . ?
C25 N2 Al 106.5(3) . . ?
C26 N2 Al 110.6(3) . . ?
O1 C1 C6 119.3(4) . . ?
O1 C1 C2 121.5(4) . . ?
C6 C1 C2 119.1(4) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C15 121.2(4) . . ?
C1 C2 C15 121.3(4) . . ?
C4 C3 C2 124.8(4) . . ?
C5 C4 C3 116.2(4) . . ?
C5 C4 C19 120.7(4) . . ?
C3 C4 C19 123.0(4) . . ?
C4 C5 C6 121.7(4) . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 120.2(4) . . ?
C1 C6 C7 119.3(4) . . ?
N1 C7 C6 114.7(3) . . ?
N1 C8 C9 111.9(3) . . ?
C14 C9 C10 120.6(4) . . ?
C14 C9 C8 117.5(4) . . ?
C10 C9 C8 121.8(4) . . ?
C9 C10 C11 121.8(4) . . ?
C12 C11 C10 115.1(4) . . ?
C12 C11 C27 124.6(4) . . ?
C10 C11 C27 120.3(4) . . ?
C11 C12 C13 125.9(4) . . ?
C12 C13 C14 116.3(4) . . ?
C12 C13 C31 122.4(4) . . ?
C14 C13 C31 121.3(4) . . ?
O2 C14 C9 118.8(4) . . ?
O2 C14 C13 121.3(4) . . ?
C9 C14 C13 119.9(4) . . ?
C18 C15 C16 111.0(5) . . ?
C18 C15 C2 109.7(4) . . ?
C16 C15 C2 109.5(4) . . ?
C18 C15 C17 107.3(4) . . ?
C16 C15 C17 106.4(5) . . ?
C2 C15 C17 112.9(4) . . ?
C22 C19 C21 111.2(6) . . ?
C22 C19 C4 110.7(4) . . ?
C21 C19 C4 114.5(4) . . ?
C22 C19 C20 105.1(6) . . ?
C21 C19 C20 106.1(6) . . ?
C4 C19 C20 108.6(4) . . ?
N1 C23 C24 108.6(4) . . ?
N2 C24 C23 109.0(4) . . ?
C30 C27 C29 109.6(6) . . ?
C30 C27 C11 110.4(5) . . ?
C29 C27 C11 110.7(4) . . ?
C30 C27 C28 107.9(5) . . ?
C29 C27 C28 105.5(5) . . ?
C11 C27 C28 112.6(4) . . ?
C33 C31 C13 109.3(4) . . ?
C33 C31 C32 110.3(4) . . ?
C13 C31 C32 110.0(4) . . ?
C33 C31 C34 107.7(4) . . ?
C13 C31 C34 111.7(4) . . ?
C32 C31 C34 107.8(4) . . ?
O3 C35 C36 114.5(9) . . ?
O3 C35' C36 109.4(9) . . ?
C41' C36 C37 162.8(10) . . ?
C41' C36 C37' 122.9(11) . . ?
C37 C36 C37' 45.0(7) . . ?
C41' C36 C35 70.8(9) . . ?
C37 C36 C35 122.6(9) . . ?
C37' C36 C35 165.6(10) . . ?
C41' C36 C41 44.3(8) . . ?
C37 C36 C41 122.4(9) . . ?
C37' C36 C41 78.7(10) . . ?
C35 C36 C41 114.7(9) . . ?
C41' C36 C35' 122.7(10) . . ?
C37 C36 C35' 71.9(8) . . ?
C37' C36 C35' 114.1(9) . . ?
C35 C36 C35' 51.8(7) . . ?
C41 C36 C35' 165.0(9) . . ?
C36 C37 C38 120.2(11) . . ?
C36 C37' C39 133.0(13) . . ?
C36 C37' C40 97.9(10) . . ?
C39 C37' C40 35.4(6) . . ?
C37 C38 C39 105.1(11) . . ?
C40 C39 C37' 100.7(14) . . ?
C40 C39 C38 144.3(15) . . ?
C37' C39 C38 45.1(8) . . ?
C39 C40 C41 106(2) . . ?
C39 C40 C40' 140(2) . . ?
C41 C40 C40' 34.4(8) . . ?
C39 C40 C37' 43.8(10) . . ?
C41 C40 C37' 62.0(13) . . ?
C40' C40 C37' 96.1(15) . . ?
C41' C40' C40 104.1(16) . . ?
C40 C41 C36 121.1(13) . . ?
C36 C41' C40' 118.9(15) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.063
#==END