# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Khamphee Phomphrai'
_publ_contact_author_email       SCKPP@MAHIDOL.AC.TH

_publ_section_title              
;
Reverse Orders of Reactivities in the Polymerization
of Cyclic Esters using N2O2 Aluminium Alkoxide Complexes.
;
loop_
_publ_author_name
'Khamphee Phomphrai'
'Phongnarin Chumsaeng'
'Palangpon Kongsaeree'
'Manat Pohmakotr'
;
P.Sangtrirutnugul
;

# Attachment 'Complexes_3_and_4.cif'

# Title: Reverse orders of reactivities in the polymerization of
# cyclic esters using N2O2 aluminium alkoxide complexes.

# CIF Copied by cif2cif, version 0.0.8 - beta ( 2 Apr 98)

data_1
_database_code_depnum_ccdc_archive 'CCDC 737011'

_chemical_compound_source        Synthesis
_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_cell_measurement_temperature    123
_refine_ls_hydrogen_treatment    refxyz
_diffrn_measurement_device       KappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01959
_diffrn_orient_matrix_UB_12      -0.07460
_diffrn_orient_matrix_UB_13      0.04221
_diffrn_orient_matrix_UB_21      -0.00111
_diffrn_orient_matrix_UB_22      -0.02387
_diffrn_orient_matrix_UB_23      -0.04168
_diffrn_orient_matrix_UB_31      0.06728
_diffrn_orient_matrix_UB_32      0.00540
_diffrn_orient_matrix_UB_33      -0.00489

_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368.00
_exptl_special_details           
;
?
;
_chemical_formula_weight         635.66
_diffrn_radiation_type           ' MoK\a'

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+X,-Y+ 1/2,+Z+ 1/2'

_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_cell_setting           Monoclinic
_chemical_formula_moiety         'C33 H53 Al N2 O3, 0.5(C2 Cl4)'
_chemical_formula_sum            'C34 H53 Al Cl2 N2 O3'
_chemical_name_systematic        
;
?
;
_cell_length_a                   11.4551(3)
_cell_length_b                   20.8154(5)
_cell_length_c                   17.6672(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.2380(16)
_cell_angle_gamma                90.00
_cell_volume                     3523.4(2)
_diffrn_reflns_number            45950
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_full        28.70
_cell_measurement_reflns_used    13123
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      29.131
_diffrn_measurement_method       CCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_exptl_absorpt_coefficient_mu    0.244
_reflns_number_total             8903
_reflns_number_gt                7658
_reflns_threshold_expression     >2sigma(I)

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0648P)^2^+3.3516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8903
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.65044(5) 0.20361(2) 0.13429(3) 0.01804(13) Uani 1 1 d . . .
O1 O 0.80959(12) 0.16138(6) 0.20670(8) 0.0213(3) Uani 1 1 d . . .
O3 O 0.62153(13) 0.18246(6) 0.02913(8) 0.0222(3) Uani 1 1 d . . .
O2 O 0.50431(12) 0.16715(6) 0.12592(8) 0.0217(3) Uani 1 1 d . . .
Cl1A Cl 0.7030(2) 0.05208(8) 0.39989(10) 0.0557(4) Uani 0.50 1 d P . .
N2 N 0.60858(15) 0.29993(7) 0.08086(10) 0.0209(3) Uani 1 1 d . . .
C13 C 0.28355(17) 0.15769(8) 0.11076(11) 0.0202(3) Uani 1 1 d . . .
C2 C 0.92015(17) 0.20497(8) 0.35429(11) 0.0209(3) Uani 1 1 d . . .
C8 C 0.63656(17) 0.22250(9) 0.29837(11) 0.0209(3) Uani 1 1 d . . .
C7 C 0.89762(17) 0.15338(8) 0.29698(11) 0.0204(3) Uani 1 1 d . . .
C6 C 0.96926(18) 0.09446(9) 0.33543(12) 0.0228(3) Uani 1 1 d . . .
C31 C 0.64233(18) 0.12261(8) 0.00090(11) 0.0212(3) Uani 1 1 d . . .
C3 C 1.01092(18) 0.19978(9) 0.44813(12) 0.0227(3) Uani 1 1 d . . .
C26 C 0.21546(19) 0.15597(9) -0.05134(12) 0.0244(3) Uani 1 1 d . . .
C5 C 1.05905(18) 0.09185(9) 0.42969(12) 0.0257(4) Uani 1 1 d . . .
C14 C 0.42418(17) 0.17907(8) 0.15820(11) 0.0195(3) Uani 1 1 d . . .
N1 N 0.69003(14) 0.25781(7) 0.24986(9) 0.0198(3) Uani 1 1 d . . .
C4 C 1.08294(18) 0.14322(9) 0.48723(12) 0.0252(4) Uani 1 1 d . . .
C1 C 0.84481(17) 0.26658(8) 0.31246(12) 0.0220(3) Uani 1 1 d . . .
C12 C 0.20517(18) 0.17449(9) 0.14684(12) 0.0227(3) Uani 1 1 d . . .
C9 C 0.48139(17) 0.21111(8) 0.24131(11) 0.0205(3) Uani 1 1 d . . .
C27 C 0.45200(18) 0.30001(9) 0.01448(12) 0.0235(3) Uani 1 1 d . . .
C33 C 0.7581(2) 0.12871(10) -0.01629(14) 0.0285(4) Uani 1 1 d . . .
C22 C 0.1653(2) 0.23179(11) 0.25726(13) 0.0320(4) Uani 1 1 d . . .
C23 C 0.22144(17) 0.11673(8) 0.02463(12) 0.0218(3) Uani 1 1 d . . .
C11 C 0.25825(19) 0.21058(9) 0.22576(12) 0.0238(3) Uani 1 1 d . . .
C25 C 0.07309(19) 0.09416(10) -0.00945(13) 0.0280(4) Uani 1 1 d . . .
C29 C 0.67598(19) 0.31617(9) 0.03070(12) 0.0253(4) Uani 1 1 d . . .
C24 C 0.3100(2) 0.05604(9) 0.04386(14) 0.0286(4) Uani 1 1 d . . .
C16 C 0.6482(2) 0.34902(9) 0.15239(12) 0.0244(4) Uani 1 1 d . . .
C15 C 0.62318(19) 0.32203(8) 0.22140(12) 0.0230(3) Uani 1 1 d . . .
C28 C 0.3876(2) 0.36174(10) -0.03934(15) 0.0349(4) Uani 1 1 d . . .
C18 C 0.9488(2) 0.03612(9) 0.27638(13) 0.0293(4) Uani 1 1 d . . .
C10 C 0.39844(18) 0.22753(9) 0.27340(11) 0.0226(3) Uani 1 1 d . . .
C17 C 1.1841(2) 0.13748(11) 0.58879(13) 0.0340(4) Uani 1 1 d . . .
C21 C 0.7961(2) 0.01363(10) 0.22663(15) 0.0358(5) Uani 1 1 d . . .
C30 C 0.8318(2) 0.30267(10) 0.08438(14) 0.0301(4) Uani 1 1 d . . .
C32 C 0.5076(2) 0.10064(11) -0.08449(14) 0.0355(5) Uani 1 1 d . . .
C19 C 0.9878(2) 0.05404(11) 0.20858(14) 0.0351(5) Uani 1 1 d . . .
C20 C 1.0407(3) -0.02113(11) 0.33216(16) 0.0448(6) Uani 1 1 d . . .
C34A C 0.4915(8) 0.0484(3) 0.2907(5) 0.0578(15) Uiso 0.50 1 d P . .
Cl2A Cl 0.4217(4) 0.0010(2) 0.2941(3) 0.156(2) Uani 0.50 1 d P . .
Cl1B Cl 0.6332(3) 0.02684(12) 0.39887(12) 0.0876(8) Uani 0.50 1 d P . .
Cl2B Cl 0.3431(3) 0.00424(10) 0.2624(2) 0.0799(8) Uani 0.50 1 d P . .
C34B C 0.5457(8) 0.0418(4) 0.2922(5) 0.0655(17) Uiso 0.50 1 d P . .
H9A H 0.6818 0.1814 0.3177 0.025 Uiso 1 1 d R . .
H9B H 0.6562 0.2469 0.3502 0.025 Uiso 1 1 d R . .
H12 H 0.6686 0.0915 0.0477 0.025 Uiso 1 1 d R . .
H13 H 1.0242 0.2355 0.4864 0.027 Uiso 1 1 d R . .
H14A H 0.1767 0.1299 -0.1047 0.029 Uiso 1 1 d R . .
H14B H 0.3079 0.1693 -0.0324 0.029 Uiso 1 1 d R . .
H14C H 0.1578 0.1932 -0.0644 0.029 Uiso 1 1 d R . .
H16 H 1.1086 0.0529 0.4584 0.031 Uiso 1 1 d R . .
H20A H 0.8606 0.2959 0.3592 0.026 Uiso 1 1 d R . .
H20B H 0.8784 0.2852 0.2781 0.026 Uiso 1 1 d R . .
H21 H 0.1097 0.1609 0.1168 0.027 Uiso 1 1 d R . .
H23A H 0.4263 0.2665 -0.0294 0.028 Uiso 1 1 d R . .
H23B H 0.4079 0.2925 0.0468 0.028 Uiso 1 1 d R . .
H24A H 0.7725 0.0879 -0.0351 0.034 Uiso 1 1 d R . .
H24B H 0.8428 0.1421 0.0382 0.034 Uiso 1 1 d R . .
H24C H 0.7319 0.1599 -0.0630 0.034 Uiso 1 1 d R . .
H25A H 0.2085 0.2212 0.3200 0.038 Uiso 1 1 d R . .
H25B H 0.0769 0.2103 0.2221 0.038 Uiso 1 1 d R . .
H25C H 0.1513 0.2774 0.2494 0.038 Uiso 1 1 d R . .
H28A H 0.0375 0.0687 -0.0631 0.034 Uiso 1 1 d R . .
H28B H 0.0142 0.1309 -0.0231 0.034 Uiso 1 1 d R . .
H28C H 0.0746 0.0689 0.0365 0.034 Uiso 1 1 d R . .
H29A H 0.6344 0.2907 -0.0234 0.030 Uiso 1 1 d R . .
H29B H 0.6626 0.3609 0.0150 0.030 Uiso 1 1 d R . .
H30A H 0.2701 0.0309 -0.0104 0.034 Uiso 1 1 d R . .
H30B H 0.3113 0.0312 0.0901 0.034 Uiso 1 1 d R . .
H30C H 0.4037 0.0680 0.0639 0.034 Uiso 1 1 d R . .
H31A H 0.7454 0.3593 0.1815 0.029 Uiso 1 1 d R . .
H31B H 0.5934 0.3871 0.1257 0.029 Uiso 1 1 d R . .
H32A H 0.5247 0.3177 0.1951 0.028 Uiso 1 1 d R . .
H32B H 0.6628 0.3498 0.2732 0.028 Uiso 1 1 d R . .
H33A H 0.2883 0.3568 -0.0790 0.042 Uiso 1 1 d R . .
H33B H 0.4264 0.3707 -0.0745 0.042 Uiso 1 1 d R . .
H33C H 0.4080 0.3966 0.0017 0.042 Uiso 1 1 d R . .
H35 H 0.4387 0.2508 0.3292 0.027 Uiso 1 1 d R . .
H36A H 1.2166 0.1795 0.6142 0.041 Uiso 1 1 d R . .
H36B H 1.2620 0.1113 0.6017 0.041 Uiso 1 1 d R . .
H36C H 1.1379 0.1181 0.6149 0.041 Uiso 1 1 d R . .
H37A H 0.7836 -0.0228 0.1896 0.043 Uiso 1 1 d R . .
H37B H 0.7349 0.0476 0.1892 0.043 Uiso 1 1 d R . .
H37C H 0.7747 0.0017 0.2702 0.043 Uiso 1 1 d R . .
H38A H 0.8690 0.3137 0.0488 0.036 Uiso 1 1 d R . .
H38B H 0.8484 0.2580 0.1002 0.036 Uiso 1 1 d R . .
H38C H 0.8766 0.3281 0.1385 0.036 Uiso 1 1 d R . .
H39A H 0.5220 0.0598 -0.1035 0.043 Uiso 1 1 d R . .
H39B H 0.4803 0.1318 -0.1314 0.043 Uiso 1 1 d R . .
H39C H 0.4356 0.0967 -0.0726 0.043 Uiso 1 1 d R . .
H40A H 0.9748 0.0172 0.1719 0.042 Uiso 1 1 d R . .
H40B H 1.0838 0.0672 0.2410 0.042 Uiso 1 1 d R . .
H40C H 0.9296 0.0886 0.1706 0.042 Uiso 1 1 d R . .
H41A H 1.0252 -0.0566 0.2929 0.054 Uiso 1 1 d R . .
H41B H 1.0168 -0.0337 0.3743 0.054 Uiso 1 1 d R . .
H41C H 1.1372 -0.0089 0.3647 0.054 Uiso 1 1 d 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
Al1 0.0177(2) 0.0194(2) 0.0166(2) -0.00188(18) 0.00910(19) -0.00036(18)
O1 0.0195(5) 0.0238(6) 0.0172(5) -0.0020(4) 0.0078(5) 0.0011(4)
O3 0.0252(6) 0.0224(6) 0.0191(6) -0.0025(5) 0.0122(5) 0.0023(5)
O2 0.0204(6) 0.0240(6) 0.0234(6) -0.0049(5) 0.0137(5) -0.0025(5)
Cl1A 0.0796(11) 0.0446(8) 0.0349(6) 0.0028(6) 0.0262(7) 0.0180(7)
N2 0.0217(7) 0.0221(7) 0.0186(6) -0.0013(5) 0.0108(6) -0.0010(5)
C13 0.0203(7) 0.0192(8) 0.0199(7) 0.0016(6) 0.0102(6) 0.0005(6)
C2 0.0181(7) 0.0224(8) 0.0205(8) -0.0008(6) 0.0095(6) -0.0026(6)
C8 0.0208(7) 0.0234(8) 0.0180(7) -0.0004(6) 0.0103(6) -0.0010(6)
C7 0.0171(7) 0.0232(8) 0.0190(7) -0.0001(6) 0.0086(6) -0.0019(6)
C6 0.0201(7) 0.0227(8) 0.0232(8) -0.0005(6) 0.0103(7) -0.0015(6)
C31 0.0227(8) 0.0209(8) 0.0213(8) -0.0025(6) 0.0129(7) 0.0014(6)
C3 0.0201(7) 0.0262(9) 0.0206(8) -0.0037(6) 0.0104(6) -0.0047(6)
C26 0.0246(8) 0.0264(9) 0.0217(8) -0.0017(7) 0.0125(7) 0.0004(7)
C5 0.0229(8) 0.0253(9) 0.0242(8) 0.0032(7) 0.0099(7) 0.0002(7)
C14 0.0192(7) 0.0190(7) 0.0199(7) 0.0009(6) 0.0106(6) 0.0010(6)
N1 0.0202(6) 0.0192(7) 0.0188(6) -0.0008(5) 0.0100(5) -0.0001(5)
C4 0.0201(8) 0.0318(9) 0.0203(8) 0.0001(7) 0.0089(7) -0.0037(7)
C1 0.0217(8) 0.0211(8) 0.0203(7) -0.0033(6) 0.0096(6) -0.0039(6)
C12 0.0186(7) 0.0258(8) 0.0225(8) 0.0042(7) 0.0104(6) 0.0021(6)
C9 0.0204(7) 0.0206(8) 0.0194(7) 0.0019(6) 0.0102(6) 0.0012(6)
C27 0.0220(8) 0.0258(9) 0.0215(8) -0.0006(6) 0.0111(7) 0.0028(6)
C33 0.0344(10) 0.0268(9) 0.0348(10) -0.0005(7) 0.0256(8) 0.0012(7)
C22 0.0266(9) 0.0459(12) 0.0267(9) -0.0002(8) 0.0166(8) 0.0061(8)
C23 0.0195(7) 0.0210(8) 0.0223(8) -0.0018(6) 0.0098(6) -0.0001(6)
C11 0.0240(8) 0.0281(9) 0.0216(8) 0.0042(7) 0.0139(7) 0.0049(7)
C25 0.0221(8) 0.0306(10) 0.0281(9) -0.0028(7) 0.0118(7) -0.0037(7)
C29 0.0278(9) 0.0270(9) 0.0245(8) 0.0016(7) 0.0165(7) -0.0003(7)
C24 0.0262(9) 0.0217(8) 0.0315(9) -0.0041(7) 0.0117(7) 0.0000(7)
C16 0.0309(9) 0.0190(8) 0.0219(8) -0.0026(6) 0.0136(7) -0.0009(6)
C15 0.0287(8) 0.0194(8) 0.0210(8) -0.0018(6) 0.0137(7) 0.0019(6)
C28 0.0314(10) 0.0327(10) 0.0337(10) 0.0047(8) 0.0135(8) 0.0096(8)
C18 0.0307(9) 0.0221(9) 0.0262(9) -0.0012(7) 0.0099(8) 0.0027(7)
C10 0.0238(8) 0.0256(8) 0.0184(7) 0.0020(6) 0.0115(6) 0.0037(6)
C17 0.0327(10) 0.0369(11) 0.0223(9) 0.0013(8) 0.0086(8) 0.0007(8)
C21 0.0379(11) 0.0262(10) 0.0308(10) -0.0044(8) 0.0108(8) -0.0085(8)
C30 0.0260(9) 0.0319(10) 0.0351(10) -0.0018(8) 0.0185(8) -0.0043(7)
C32 0.0281(9) 0.0357(11) 0.0327(10) -0.0144(8) 0.0103(8) 0.0017(8)
C19 0.0359(10) 0.0363(11) 0.0312(10) -0.0056(8) 0.0172(9) 0.0083(8)
C20 0.0507(13) 0.0265(10) 0.0373(12) -0.0015(9) 0.0114(10) 0.0111(9)
Cl2A 0.152(3) 0.168(4) 0.109(2) 0.037(2) 0.047(2) -0.084(3)
Cl1B 0.123(2) 0.0742(14) 0.0427(8) 0.0067(9) 0.0311(11) 0.0516(13)
Cl2B 0.1134(18) 0.0572(10) 0.120(2) 0.0474(12) 0.0966(18) 0.0341(12)

_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
Al1 O3 1.7552(13) . ?
Al1 O2 1.7688(13) . ?
Al1 O1 1.7821(13) . ?
Al1 N1 2.1523(15) . ?
Al1 N2 2.1552(16) . ?
O1 C7 1.351(2) . ?
O3 C31 1.410(2) . ?
O2 C14 1.343(2) . ?
Cl1A Cl1B 0.949(3) . ?
Cl1A C34B 1.776(8) . ?
Cl1A C34A 2.116(7) . ?
N2 C16 1.489(2) . ?
N2 C29 1.499(2) . ?
N2 C27 1.512(2) . ?
C13 C12 1.401(2) . ?
C13 C14 1.420(2) . ?
C13 C23 1.537(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.399(2) . ?
C2 C1 1.495(2) . ?
C8 N1 1.492(2) . ?
C8 C9 1.506(2) . ?
C7 C6 1.424(2) . ?
C6 C5 1.399(2) . ?
C6 C18 1.533(3) . ?
C31 C33 1.519(2) . ?
C31 C32 1.521(3) . ?
C3 C4 1.385(3) . ?
C26 C23 1.540(3) . ?
C5 C4 1.395(3) . ?
C14 C9 1.405(2) . ?
N1 C15 1.485(2) . ?
N1 C1 1.500(2) . ?
C4 C17 1.516(3) . ?
C12 C11 1.396(3) . ?
C9 C10 1.390(2) . ?
C27 C28 1.527(3) . ?
C22 C11 1.513(3) . ?
C23 C25 1.533(2) . ?
C23 C24 1.537(2) . ?
C11 C10 1.389(2) . ?
C29 C30 1.519(3) . ?
C16 C15 1.506(3) . ?
C18 C19 1.536(3) . ?
C18 C20 1.537(3) . ?
C18 C21 1.539(3) . ?
C34A C34B 0.623(9) . ?
C34A Cl2A 1.291(8) . ?
C34A Cl2B 1.746(8) . ?
C34A Cl1B 1.757(7) . ?
Cl2A Cl2B 0.759(4) . ?
Cl2A C34B 1.671(9) . ?
Cl2A Cl1B 2.160(5) . ?
Cl1B C34B 1.608(8) . ?
Cl2B C34B 2.222(9) . ?
C8 H9A 0.9599 . ?
C8 H9B 0.9599 . ?
C31 H12 0.9599 . ?
C3 H13 0.9600 . ?
C26 H14A 0.9598 . ?
C26 H14B 0.9599 . ?
C26 H14C 0.9600 . ?
C5 H16 0.9602 . ?
C1 H20A 0.9599 . ?
C1 H20B 0.9601 . ?
C12 H21 0.9598 . ?
C27 H23A 0.9604 . ?
C27 H23B 0.9600 . ?
C33 H24A 0.9598 . ?
C33 H24B 0.9602 . ?
C33 H24C 0.9601 . ?
C22 H25A 0.9601 . ?
C22 H25B 0.9600 . ?
C22 H25C 0.9605 . ?
C25 H28A 0.9604 . ?
C25 H28B 0.9601 . ?
C25 H28C 0.9598 . ?
C29 H29A 0.9601 . ?
C29 H29B 0.9601 . ?
C24 H30A 0.9600 . ?
C24 H30B 0.9598 . ?
C24 H30C 0.9601 . ?
C16 H31A 0.9599 . ?
C16 H31B 0.9599 . ?
C15 H32A 0.9599 . ?
C15 H32B 0.9601 . ?
C28 H33A 0.9602 . ?
C28 H33B 0.9601 . ?
C28 H33C 0.9601 . ?
C10 H35 0.9600 . ?
C17 H36A 0.9602 . ?
C17 H36B 0.9601 . ?
C17 H36C 0.9602 . ?
C21 H37A 0.9602 . ?
C21 H37B 0.9601 . ?
C21 H37C 0.9601 . ?
C30 H38A 0.9598 . ?
C30 H38B 0.9601 . ?
C30 H38C 0.9600 . ?
C32 H39A 0.9599 . ?
C32 H39B 0.9599 . ?
C32 H39C 0.9598 . ?
C19 H40A 0.9606 . ?
C19 H40B 0.9599 . ?
C19 H40C 0.9599 . ?
C20 H41A 0.9608 . ?
C20 H41B 0.9599 . ?
C20 H41C 0.9599 . ?

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 100.55(6) . . ?
O3 Al1 O1 99.29(6) . . ?
O2 Al1 O1 113.41(6) . . ?
O3 Al1 N1 162.75(6) . . ?
O2 Al1 N1 90.10(6) . . ?
O1 Al1 N1 88.67(6) . . ?
O3 Al1 N2 84.38(6) . . ?
O2 Al1 N2 112.92(6) . . ?
O1 Al1 N2 131.89(6) . . ?
N1 Al1 N2 78.96(6) . . ?
C7 O1 Al1 135.73(11) . . ?
C31 O3 Al1 128.72(11) . . ?
C14 O2 Al1 136.15(11) . . ?
Cl1B Cl1A C34B 64.1(3) . . ?
Cl1B Cl1A C34A 55.3(3) . . ?
C34B Cl1A C34A 15.5(3) . . ?
C16 N2 C29 109.30(14) . . ?
C16 N2 C27 109.75(14) . . ?
C29 N2 C27 108.52(13) . . ?
C16 N2 Al1 112.06(11) . . ?
C29 N2 Al1 113.94(11) . . ?
C27 N2 Al1 103.02(10) . . ?
C12 C13 C14 117.14(16) . . ?
C12 C13 C23 121.65(15) . . ?
C14 C13 C23 121.20(15) . . ?
C3 C2 C7 121.43(16) . . ?
C3 C2 C1 120.36(15) . . ?
C7 C2 C1 118.21(15) . . ?
N1 C8 C9 113.50(13) . . ?
O1 C7 C2 118.81(15) . . ?
O1 C7 C6 122.09(15) . . ?
C2 C7 C6 119.09(15) . . ?
C5 C6 C7 117.18(16) . . ?
C5 C6 C18 121.19(16) . . ?
C7 C6 C18 121.63(15) . . ?
O3 C31 C33 109.39(15) . . ?
O3 C31 C32 109.89(14) . . ?
C33 C31 C32 110.42(16) . . ?
C4 C3 C2 120.67(16) . . ?
C4 C5 C6 124.08(17) . . ?
O2 C14 C9 119.70(15) . . ?
O2 C14 C13 120.66(15) . . ?
C9 C14 C13 119.60(15) . . ?
C15 N1 C8 109.90(13) . . ?
C15 N1 C1 108.78(13) . . ?
C8 N1 C1 109.15(13) . . ?
C15 N1 Al1 110.45(10) . . ?
C8 N1 Al1 110.33(10) . . ?
C1 N1 Al1 108.21(10) . . ?
C3 C4 C5 117.55(16) . . ?
C3 C4 C17 121.15(17) . . ?
C5 C4 C17 121.30(17) . . ?
C2 C1 N1 112.87(14) . . ?
C11 C12 C13 123.50(16) . . ?
C10 C9 C14 120.75(16) . . ?
C10 C9 C8 120.55(15) . . ?
C14 C9 C8 118.52(15) . . ?
N2 C27 C28 116.54(16) . . ?
C25 C23 C13 111.77(15) . . ?
C25 C23 C24 106.88(15) . . ?
C13 C23 C24 110.23(14) . . ?
C25 C23 C26 108.06(14) . . ?
C13 C23 C26 110.12(14) . . ?
C24 C23 C26 109.70(15) . . ?
C10 C11 C12 117.89(16) . . ?
C10 C11 C22 121.06(17) . . ?
C12 C11 C22 121.03(16) . . ?
N2 C29 C30 113.51(15) . . ?
N2 C16 C15 109.03(14) . . ?
N1 C15 C16 108.56(14) . . ?
C6 C18 C19 109.71(16) . . ?
C6 C18 C20 112.48(16) . . ?
C19 C18 C20 107.39(19) . . ?
C6 C18 C21 109.34(17) . . ?
C19 C18 C21 110.74(17) . . ?
C20 C18 C21 107.14(18) . . ?
C11 C10 C9 120.80(16) . . ?
C34B C34A Cl2A 117.3(13) . . ?
C34B C34A Cl2B 133.5(12) . . ?
Cl2A C34A Cl2B 23.3(3) . . ?
C34B C34A Cl1B 66.0(10) . . ?
Cl2A C34A Cl1B 88.9(4) . . ?
Cl2B C34A Cl1B 110.6(4) . . ?
C34B C34A Cl1A 49.6(10) . . ?
Cl2A C34A Cl1A 114.5(5) . . ?
Cl2B C34A Cl1A 136.8(4) . . ?
Cl1B C34A Cl1A 26.35(14) . . ?
Cl2B Cl2A C34A 114.3(6) . . ?
Cl2B Cl2A C34B 128.1(5) . . ?
C34A Cl2A C34B 19.3(4) . . ?
Cl2B Cl2A Cl1B 158.5(7) . . ?
C34A Cl2A Cl1B 54.4(3) . . ?
C34B Cl2A Cl1B 47.5(3) . . ?
Cl1A Cl1B C34B 83.8(4) . . ?
Cl1A Cl1B C34A 98.4(3) . . ?
C34B Cl1B C34A 20.7(3) . . ?
Cl1A Cl1B Cl2A 133.8(2) . . ?
C34B Cl1B Cl2A 50.1(3) . . ?
C34A Cl1B Cl2A 36.7(3) . . ?
Cl2A Cl2B C34A 42.3(4) . . ?
Cl2A Cl2B C34B 36.3(4) . . ?
C34A Cl2B C34B 11.7(3) . . ?
C34A C34B Cl1B 93.3(11) . . ?
C34A C34B Cl2A 43.3(10) . . ?
Cl1B C34B Cl2A 82.4(4) . . ?
C34A C34B Cl1A 114.9(12) . . ?
Cl1B C34B Cl1A 32.08(18) . . ?
Cl2A C34B Cl1A 114.4(5) . . ?
C34A C34B Cl2B 34.8(10) . . ?
Cl1B C34B Cl2B 96.2(4) . . ?
Cl2A C34B Cl2B 15.59(18) . . ?
Cl1A C34B Cl2B 127.6(4) . . ?
N1 C8 H9A 109.3 . . ?
C9 C8 H9A 107.9 . . ?
N1 C8 H9B 109.4 . . ?
C9 C8 H9B 107.2 . . ?
H9A C8 H9B 109.5 . . ?
O3 C31 H12 109.0 . . ?
C33 C31 H12 109.5 . . ?
C32 C31 H12 108.7 . . ?
C4 C3 H13 119.1 . . ?
C2 C3 H13 120.2 . . ?
C23 C26 H14A 109.3 . . ?
C23 C26 H14B 109.6 . . ?
H14A C26 H14B 109.5 . . ?
C23 C26 H14C 109.4 . . ?
H14A C26 H14C 109.5 . . ?
H14B C26 H14C 109.5 . . ?
C4 C5 H16 116.0 . . ?
C6 C5 H16 119.9 . . ?
C2 C1 H20A 109.5 . . ?
N1 C1 H20A 107.5 . . ?
C2 C1 H20B 109.7 . . ?
N1 C1 H20B 107.7 . . ?
H20A C1 H20B 109.5 . . ?
C11 C12 H21 116.8 . . ?
C13 C12 H21 119.7 . . ?
N2 C27 H23A 109.5 . . ?
C28 C27 H23A 106.2 . . ?
N2 C27 H23B 109.0 . . ?
C28 C27 H23B 106.0 . . ?
H23A C27 H23B 109.5 . . ?
C31 C33 H24A 109.3 . . ?
C31 C33 H24B 109.7 . . ?
H24A C33 H24B 109.5 . . ?
C31 C33 H24C 109.4 . . ?
H24A C33 H24C 109.5 . . ?
H24B C33 H24C 109.5 . . ?
C11 C22 H25A 109.7 . . ?
C11 C22 H25B 109.3 . . ?
H25A C22 H25B 109.5 . . ?
C11 C22 H25C 109.4 . . ?
H25A C22 H25C 109.5 . . ?
H25B C22 H25C 109.5 . . ?
C23 C25 H28A 109.6 . . ?
C23 C25 H28B 109.3 . . ?
H28A C25 H28B 109.5 . . ?
C23 C25 H28C 109.5 . . ?
H28A C25 H28C 109.5 . . ?
H28B C25 H28C 109.5 . . ?
N2 C29 H29A 109.2 . . ?
C30 C29 H29A 107.0 . . ?
N2 C29 H29B 109.8 . . ?
C30 C29 H29B 107.8 . . ?
H29A C29 H29B 109.5 . . ?
C23 C24 H30A 109.3 . . ?
C23 C24 H30B 109.3 . . ?
H30A C24 H30B 109.5 . . ?
C23 C24 H30C 109.7 . . ?
H30A C24 H30C 109.5 . . ?
H30B C24 H30C 109.5 . . ?
N2 C16 H31A 109.4 . . ?
C15 C16 H31A 109.2 . . ?
N2 C16 H31B 109.7 . . ?
C15 C16 H31B 110.0 . . ?
H31A C16 H31B 109.5 . . ?
N1 C15 H32A 109.3 . . ?
C16 C15 H32A 109.8 . . ?
N1 C15 H32B 109.4 . . ?
C16 C15 H32B 110.3 . . ?
H32A C15 H32B 109.5 . . ?
C27 C28 H33A 109.8 . . ?
C27 C28 H33B 109.2 . . ?
H33A C28 H33B 109.4 . . ?
C27 C28 H33C 109.4 . . ?
H33A C28 H33C 109.5 . . ?
H33B C28 H33C 109.5 . . ?
C11 C10 H35 119.7 . . ?
C9 C10 H35 119.5 . . ?
C4 C17 H36A 109.3 . . ?
C4 C17 H36B 109.5 . . ?
H36A C17 H36B 109.5 . . ?
C4 C17 H36C 109.7 . . ?
H36A C17 H36C 109.5 . . ?
H36B C17 H36C 109.5 . . ?
C18 C21 H37A 109.1 . . ?
C18 C21 H37B 110.0 . . ?
H37A C21 H37B 109.5 . . ?
C18 C21 H37C 109.3 . . ?
H37A C21 H37C 109.5 . . ?
H37B C21 H37C 109.5 . . ?
C29 C30 H38A 109.8 . . ?
C29 C30 H38B 109.8 . . ?
H38A C30 H38B 109.5 . . ?
C29 C30 H38C 108.9 . . ?
H38A C30 H38C 109.5 . . ?
H38B C30 H38C 109.5 . . ?
C31 C32 H39A 109.7 . . ?
C31 C32 H39B 109.1 . . ?
H39A C32 H39B 109.4 . . ?
C31 C32 H39C 109.6 . . ?
H39A C32 H39C 109.5 . . ?
H39B C32 H39C 109.5 . . ?
C18 C19 H40A 109.2 . . ?
C18 C19 H40B 109.4 . . ?
H40A C19 H40B 109.4 . . ?
C18 C19 H40C 109.9 . . ?
H40A C19 H40C 109.5 . . ?
H40B C19 H40C 109.5 . . ?
C18 C20 H41A 110.0 . . ?
C18 C20 H41B 108.8 . . ?
H41A C20 H41B 109.4 . . ?
C18 C20 H41C 109.7 . . ?
H41A C20 H41C 109.4 . . ?
H41B C20 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.056

_publ_section_references         
;
Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K.
(1999). maXus Computer Program for the Solution and Refinement of
Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan
& The University of Glasgow.

Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot
Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.

Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276,
edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326,
New York:Academic Press.

Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G & Spagna, R.
(1999). J. Appl. Cryst. 32, 115-119.

Sheldrick, G. M. (1997). SHELXL97. Program for the Refinement of Crystal
Structures. University of G\"ottingen, Germany.

;

#===END

# CIF Copied by cif2cif, version 0.0.8 - beta ( 2 Apr 98)

data_2
_database_code_depnum_ccdc_archive 'CCDC 748055'

_chemical_compound_source        Synthesis
_exptl_crystal_description       block
_exptl_crystal_colour            'Pale yellow'
_cell_measurement_temperature    123
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_ls_hydrogen_treatment    refxyz
_diffrn_measurement_device       KappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00355
_diffrn_orient_matrix_UB_12      -0.07469
_diffrn_orient_matrix_UB_13      -0.03480
_diffrn_orient_matrix_UB_21      -0.07601
_diffrn_orient_matrix_UB_22      0.01264
_diffrn_orient_matrix_UB_23      -0.03489
_diffrn_orient_matrix_UB_31      0.02323
_diffrn_orient_matrix_UB_32      0.01389
_diffrn_orient_matrix_UB_33      -0.04557

_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_special_details           
;
?
;
_chemical_formula_weight         501.091
_diffrn_radiation_type           ' MoK\a'

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+X,-Y+ 1/2,+Z+ 1/2'

_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_cell_setting           Monoclinic
_chemical_formula_moiety         'C28 H42 Al Cl N2 O2 '
_chemical_formula_sum            'C28 H42 Al Cl N2 O2 '
_chemical_name_systematic        
;
?
;
_cell_length_a                   12.2526(7)
_cell_length_b                   11.8222(6)
_cell_length_c                   19.0664(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.298(2)
_cell_angle_gamma                90.00
_cell_volume                     2732.9(3)
_diffrn_ambient_temperature      123
_diffrn_reflns_number            4355
_diffrn_reflns_theta_max         23.94
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_full        23.94
_cell_measurement_reflns_used    4131
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.485
_diffrn_measurement_method       CCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_exptl_absorpt_coefficient_mu    0.199
_reflns_number_total             4140
_reflns_number_gt                3577
_reflns_threshold_expression     >2sigma(I)

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.1411P)^2^+2.0017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4140
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.92879(7) -0.10116(7) 0.21843(4) 0.0315(3) Uani 1 1 d . . .
Al1 Al 0.87335(7) 0.02205(8) 0.29642(5) 0.0234(3) Uani 1 1 d . . .
O2 O 0.81820(18) 0.11359(18) 0.22937(12) 0.0268(5) Uani 1 1 d . . .
O1 O 0.80744(18) -0.08288(18) 0.34006(12) 0.0265(5) Uani 1 1 d . . .
N2 N 1.0322(2) 0.0473(2) 0.34440(15) 0.0279(6) Uani 1 1 d . . .
N1 N 0.8350(2) 0.1413(2) 0.37286(14) 0.0248(6) Uani 1 1 d . . .
C4 C 0.7244(3) 0.0005(3) 0.43350(17) 0.0253(7) Uani 1 1 d . . .
C1 C 0.9282(3) 0.1350(3) 0.43149(18) 0.0285(8) Uani 1 1 d . . .
C13 C 0.5769(3) 0.3635(3) 0.22112(19) 0.0290(8) Uani 1 1 d . . .
C16 C 0.7401(3) 0.1956(3) 0.22418(17) 0.0250(7) Uani 1 1 d . . .
C3 C 0.7280(3) 0.1142(3) 0.39915(18) 0.0257(7) Uani 1 1 d . . .
C10 C 0.8268(3) 0.2576(3) 0.34335(17) 0.0267(7) Uani 1 1 d . . .
C25 C 0.6707(3) 0.1350(3) 0.09782(17) 0.0272(7) Uani 1 1 d . . .
C12 C 0.6552(3) 0.3507(3) 0.27997(18) 0.0274(7) Uani 1 1 d . . .
C2 C 1.0355(3) 0.1362(3) 0.40079(18) 0.0305(8) Uani 1 1 d . . .
C15 C 0.6642(3) 0.2084(3) 0.16288(17) 0.0253(7) Uani 1 1 d . . .
C23 C 0.9058(3) -0.3102(3) 0.3847(2) 0.0334(8) Uani 1 1 d . . .
C17 C 1.0746(3) -0.0607(3) 0.3778(2) 0.0338(8) Uani 1 1 d . . .
C5 C 0.6746(3) -0.0113(3) 0.49445(18) 0.0281(8) Uani 1 1 d . . .
C8 C 0.7486(3) -0.2040(3) 0.42861(17) 0.0268(7) Uani 1 1 d . . .
C9 C 0.7613(3) -0.0951(3) 0.39983(18) 0.0256(7) Uani 1 1 d . . .
C14 C 0.5839(3) 0.2930(3) 0.16336(18) 0.0282(7) Uani 1 1 d . . .
C27 C 0.6523(3) 0.0102(3) 0.11384(18) 0.0328(8) Uani 1 1 d . . .
C11 C 0.7372(3) 0.2683(3) 0.28183(17) 0.0262(7) Uani 1 1 d . . .
C20 C 0.7818(3) -0.3109(3) 0.39195(19) 0.0307(8) Uani 1 1 d . . .
C6 C 0.6605(3) -0.1161(3) 0.52362(18) 0.0284(8) Uani 1 1 d . . .
C24 C 0.4847(3) 0.4494(3) 0.21966(19) 0.0334(8) Uani 1 1 d . . .
C26 C 0.5825(3) 0.1669(3) 0.03576(18) 0.0328(8) Uani 1 1 d . . .
C7 C 0.6980(3) -0.2097(3) 0.49004(18) 0.0284(8) Uani 1 1 d . . .
C18 C 1.1085(3) 0.0822(3) 0.2940(2) 0.0349(8) Uani 1 1 d . . .
C21 C 0.7129(3) -0.3199(3) 0.31880(19) 0.0319(8) Uani 1 1 d . . .
C19 C 0.6053(3) -0.1293(3) 0.5894(2) 0.0360(8) Uani 1 1 d . . .
C28 C 0.7849(3) 0.1517(3) 0.07295(18) 0.0321(8) Uani 1 1 d . . .
C22 C 0.7603(3) -0.4177(3) 0.4329(2) 0.0387(9) Uani 1 1 d . . .
H1A H 0.9251 0.1988 0.4623 0.034 Uiso 1 1 d R . .
H1B H 0.9231 0.0664 0.4577 0.034 Uiso 1 1 d R . .
H3A H 0.7147 0.1695 0.4339 0.031 Uiso 1 1 d R . .
H3B H 0.6690 0.1162 0.3602 0.031 Uiso 1 1 d R . .
H10A H 0.8118 0.3092 0.3795 0.032 Uiso 1 1 d R . .
H10B H 0.8954 0.2775 0.3277 0.032 Uiso 1 1 d R . .
H12 H 0.6536 0.3995 0.3201 0.033 Uiso 1 1 d R . .
H2A H 1.0956 0.1205 0.4377 0.037 Uiso 1 1 d R . .
H2B H 1.0459 0.2092 0.3807 0.037 Uiso 1 1 d R . .
H23A H 0.9247 -0.3780 0.3615 0.040 Uiso 1 1 d R . .
H23B H 0.9481 -0.3062 0.4311 0.040 Uiso 1 1 d R . .
H23C H 0.9218 -0.2456 0.3575 0.040 Uiso 1 1 d R . .
H17A H 1.1491 -0.0502 0.4006 0.041 Uiso 1 1 d R . .
H17B H 1.0731 -0.1179 0.3419 0.041 Uiso 1 1 d R . .
H17C H 1.0293 -0.0839 0.4124 0.041 Uiso 1 1 d R . .
H5 H 0.6500 0.0551 0.5165 0.034 Uiso 1 1 d R . .
H14 H 0.5318 0.3018 0.1211 0.034 Uiso 1 1 d R . .
H27A H 0.6574 -0.0344 0.0723 0.039 Uiso 1 1 d R . .
H27B H 0.5806 0.0009 0.1276 0.039 Uiso 1 1 d R . .
H27C H 0.7075 -0.0142 0.1517 0.039 Uiso 1 1 d R . .
H24A H 0.4383 0.4458 0.1747 0.040 Uiso 1 1 d R . .
H24B H 0.5156 0.5239 0.2266 0.040 Uiso 1 1 d R . .
H24C H 0.4421 0.4327 0.2569 0.040 Uiso 1 1 d R . .
H26A H 0.5895 0.1195 -0.0041 0.039 Uiso 1 1 d R . .
H26B H 0.5916 0.2446 0.0233 0.039 Uiso 1 1 d R . .
H26C H 0.5108 0.1566 0.0496 0.039 Uiso 1 1 d R . .
H7 H 0.6890 -0.2820 0.5114 0.034 Uiso 1 1 d R . .
H18A H 1.1812 0.0926 0.3197 0.042 Uiso 1 1 d R . .
H18B H 1.0835 0.1519 0.2712 0.042 Uiso 1 1 d R . .
H18C H 1.1105 0.0245 0.2588 0.042 Uiso 1 1 d R . .
H21A H 0.6359 -0.3208 0.3236 0.038 Uiso 1 1 d R . .
H21B H 0.7313 -0.3882 0.2960 0.038 Uiso 1 1 d R . .
H21C H 0.7281 -0.2559 0.2908 0.038 Uiso 1 1 d R . .
H19A H 0.6022 -0.2078 0.6018 0.043 Uiso 1 1 d R . .
H19B H 0.5318 -0.0991 0.5806 0.043 Uiso 1 1 d R . .
H19C H 0.6474 -0.0886 0.6276 0.043 Uiso 1 1 d R . .
H28A H 0.7893 0.1056 0.0321 0.038 Uiso 1 1 d R . .
H28B H 0.8416 0.1296 0.1107 0.038 Uiso 1 1 d R . .
H28C H 0.7947 0.2297 0.0614 0.038 Uiso 1 1 d R . .
H22A H 0.6836 -0.4215 0.4381 0.046 Uiso 1 1 d R . .
H22B H 0.8040 -0.4144 0.4790 0.046 Uiso 1 1 d R . .
H22C H 0.7802 -0.4836 0.4082 0.046 Uiso 1 1 d 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
Cl1 0.0349(5) 0.0328(5) 0.0252(5) -0.0016(3) -0.0007(4) 0.0076(3)
Al1 0.0222(5) 0.0267(6) 0.0187(5) 0.0001(4) -0.0053(4) 0.0003(4)
O2 0.0293(12) 0.0278(12) 0.0207(12) -0.0002(9) -0.0046(10) 0.0048(9)
O1 0.0275(12) 0.0281(12) 0.0226(12) -0.0027(9) -0.0005(10) -0.0013(9)
N2 0.0278(14) 0.0288(14) 0.0250(15) 0.0023(12) -0.0037(12) 0.0006(12)
N1 0.0252(14) 0.0259(14) 0.0202(14) -0.0010(11) -0.0077(11) 0.0000(11)
C4 0.0223(16) 0.0269(17) 0.0237(17) -0.0018(13) -0.0067(13) -0.0019(13)
C1 0.0297(18) 0.0304(17) 0.0218(17) -0.0015(14) -0.0081(14) -0.0015(14)
C13 0.0277(17) 0.0291(17) 0.0290(19) 0.0017(14) 0.0004(14) 0.0004(14)
C16 0.0258(16) 0.0243(16) 0.0235(17) 0.0040(13) -0.0015(13) 0.0003(13)
C3 0.0245(16) 0.0293(17) 0.0223(17) -0.0027(13) -0.0001(14) -0.0009(13)
C10 0.0322(17) 0.0242(16) 0.0216(17) -0.0035(13) -0.0028(14) -0.0043(13)
C25 0.0286(17) 0.0334(18) 0.0176(16) -0.0004(13) -0.0037(14) 0.0001(14)
C12 0.0301(17) 0.0257(17) 0.0247(17) 0.0000(13) -0.0019(14) 0.0004(13)
C2 0.0295(18) 0.0328(18) 0.0253(18) 0.0002(14) -0.0087(14) -0.0070(15)
C15 0.0259(16) 0.0269(17) 0.0212(17) 0.0010(13) -0.0033(13) -0.0030(13)
C23 0.0302(18) 0.0323(19) 0.034(2) -0.0013(15) -0.0074(15) 0.0034(14)
C17 0.0297(18) 0.0326(18) 0.035(2) 0.0054(15) -0.0077(16) 0.0021(14)
C5 0.0228(16) 0.0349(18) 0.0252(17) -0.0035(14) -0.0015(14) 0.0008(14)
C8 0.0210(16) 0.0315(18) 0.0252(17) 0.0021(14) -0.0059(13) -0.0026(13)
C9 0.0218(16) 0.0296(18) 0.0236(18) 0.0005(13) -0.0030(14) -0.0038(13)
C14 0.0274(17) 0.0330(18) 0.0222(17) 0.0023(14) -0.0036(14) -0.0013(14)
C27 0.0373(19) 0.0378(19) 0.0205(17) -0.0042(14) -0.0051(15) -0.0031(15)
C11 0.0295(17) 0.0253(16) 0.0225(17) 0.0015(13) -0.0004(14) -0.0040(13)
C20 0.0315(18) 0.0292(18) 0.0311(19) -0.0013(15) 0.0034(15) -0.0023(14)
C6 0.0235(16) 0.0351(18) 0.0244(18) -0.0047(14) -0.0044(14) -0.0063(14)
C24 0.0303(18) 0.0373(19) 0.0303(19) 0.0014(15) -0.0033(15) 0.0078(15)
C26 0.0339(19) 0.039(2) 0.0216(18) -0.0021(15) -0.0090(15) 0.0003(15)
C7 0.0226(16) 0.0323(18) 0.0280(18) 0.0020(14) -0.0038(14) -0.0029(13)
C18 0.0290(18) 0.038(2) 0.037(2) 0.0038(16) 0.0018(16) -0.0035(15)
C21 0.0297(17) 0.0297(18) 0.0344(19) -0.0065(15) -0.0020(15) -0.0021(14)
C19 0.0345(19) 0.043(2) 0.030(2) -0.0007(16) 0.0039(16) -0.0011(16)
C28 0.0334(18) 0.039(2) 0.0227(18) -0.0025(15) 0.0011(15) -0.0012(15)
C22 0.047(2) 0.0290(19) 0.041(2) -0.0009(16) 0.0083(18) -0.0007(16)

_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
Cl1 Al1 2.2551(12) . ?
Al1 O2 1.736(2) . ?
Al1 O1 1.754(2) . ?
Al1 N2 2.049(3) . ?
Al1 N1 2.129(3) . ?
O2 C16 1.356(4) . ?
O1 C9 1.351(4) . ?
N2 C17 1.487(4) . ?
N2 C18 1.492(4) . ?
N2 C2 1.500(4) . ?
N1 C1 1.481(4) . ?
N1 C10 1.484(4) . ?
N1 C3 1.503(4) . ?
C4 C5 1.396(5) . ?
C4 C9 1.406(5) . ?
C4 C3 1.498(4) . ?
C1 C2 1.514(5) . ?
C13 C12 1.375(5) . ?
C13 C14 1.394(5) . ?
C13 C24 1.517(5) . ?
C16 C15 1.393(4) . ?
C16 C11 1.400(5) . ?
C10 C11 1.491(5) . ?
C25 C15 1.525(5) . ?
C25 C27 1.530(5) . ?
C25 C26 1.530(4) . ?
C25 C28 1.553(5) . ?
C12 C11 1.396(5) . ?
C15 C14 1.404(5) . ?
C23 C20 1.546(5) . ?
C5 C6 1.379(5) . ?
C8 C7 1.403(5) . ?
C8 C9 1.417(5) . ?
C8 C20 1.528(5) . ?
C20 C21 1.526(5) . ?
C20 C22 1.527(5) . ?
C6 C7 1.389(5) . ?
C6 C19 1.517(5) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9592 . ?
C3 H3A 0.9606 . ?
C3 H3B 0.9596 . ?
C10 H10A 0.9587 . ?
C10 H10B 0.9605 . ?
C12 H12 0.9601 . ?
C2 H2A 0.9603 . ?
C2 H2B 0.9602 . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9598 . ?
C23 H23C 0.9592 . ?
C17 H17A 0.9608 . ?
C17 H17B 0.9605 . ?
C17 H17C 0.9613 . ?
C5 H5 0.9598 . ?
C14 H14 0.9593 . ?
C27 H27A 0.9603 . ?
C27 H27B 0.9589 . ?
C27 H27C 0.9601 . ?
C24 H24A 0.9598 . ?
C24 H24B 0.9602 . ?
C24 H24C 0.9606 . ?
C26 H26A 0.9586 . ?
C26 H26B 0.9595 . ?
C26 H26C 0.9606 . ?
C7 H7 0.9603 . ?
C18 H18A 0.9608 . ?
C18 H18B 0.9608 . ?
C18 H18C 0.9597 . ?
C21 H21A 0.9610 . ?
C21 H21B 0.9593 . ?
C21 H21C 0.9596 . ?
C19 H19A 0.9597 . ?
C19 H19B 0.9608 . ?
C19 H19C 0.9590 . ?
C28 H28A 0.9592 . ?
C28 H28B 0.9610 . ?
C28 H28C 0.9598 . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9617 . ?
C22 H22C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 129.29(12) . . ?
O2 Al1 N2 118.79(12) . . ?
O1 Al1 N2 111.34(12) . . ?
O2 Al1 N1 89.45(11) . . ?
O1 Al1 N1 88.93(11) . . ?
N2 Al1 N1 83.52(11) . . ?
O2 Al1 Cl1 92.26(8) . . ?
O1 Al1 Cl1 93.39(8) . . ?
N2 Al1 Cl1 91.80(9) . . ?
N1 Al1 Cl1 175.28(9) . . ?
C16 O2 Al1 134.0(2) . . ?
C9 O1 Al1 138.8(2) . . ?
C17 N2 C18 107.5(3) . . ?
C17 N2 C2 108.8(3) . . ?
C18 N2 C2 108.2(3) . . ?
C17 N2 Al1 108.5(2) . . ?
C18 N2 Al1 113.3(2) . . ?
C2 N2 Al1 110.4(2) . . ?
C1 N1 C10 109.6(2) . . ?
C1 N1 C3 110.6(2) . . ?
C10 N1 C3 108.0(2) . . ?
C1 N1 Al1 105.12(19) . . ?
C10 N1 Al1 111.3(2) . . ?
C3 N1 Al1 112.09(19) . . ?
C5 C4 C9 120.5(3) . . ?
C5 C4 C3 119.9(3) . . ?
C9 C4 C3 119.3(3) . . ?
N1 C1 C2 109.0(3) . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C24 121.2(3) . . ?
C14 C13 C24 121.1(3) . . ?
O2 C16 C15 121.2(3) . . ?
O2 C16 C11 118.7(3) . . ?
C15 C16 C11 120.2(3) . . ?
C4 C3 N1 114.8(3) . . ?
N1 C10 C11 112.2(2) . . ?
C15 C25 C27 111.1(3) . . ?
C15 C25 C26 112.0(3) . . ?
C27 C25 C26 106.5(3) . . ?
C15 C25 C28 109.4(3) . . ?
C27 C25 C28 110.4(3) . . ?
C26 C25 C28 107.4(3) . . ?
C13 C12 C11 120.8(3) . . ?
N2 C2 C1 109.6(3) . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C25 120.9(3) . . ?
C14 C15 C25 122.0(3) . . ?
C6 C5 C4 121.4(3) . . ?
C7 C8 C9 116.9(3) . . ?
C7 C8 C20 121.4(3) . . ?
C9 C8 C20 121.6(3) . . ?
O1 C9 C4 120.0(3) . . ?
O1 C9 C8 120.4(3) . . ?
C4 C9 C8 119.6(3) . . ?
C13 C14 C15 123.7(3) . . ?
C12 C11 C16 120.5(3) . . ?
C12 C11 C10 121.6(3) . . ?
C16 C11 C10 117.8(3) . . ?
C21 C20 C22 107.2(3) . . ?
C21 C20 C8 109.1(3) . . ?
C22 C20 C8 111.9(3) . . ?
C21 C20 C23 109.9(3) . . ?
C22 C20 C23 107.1(3) . . ?
C8 C20 C23 111.5(3) . . ?
C5 C6 C7 117.4(3) . . ?
C5 C6 C19 121.5(3) . . ?
C7 C6 C19 121.1(3) . . ?
C6 C7 C8 124.2(3) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 109.5 . . ?
C4 C3 H3A 106.9 . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3B 107.1 . . ?
N1 C3 H3B 109.4 . . ?
H3A C3 H3B 109.5 . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 108.5 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 109.5 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.8 . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 109.5 . . ?
C20 C23 H23A 110.0 . . ?
C20 C23 H23B 108.9 . . ?
H23A C23 H23B 109.4 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.2 . . ?
H17A C17 H17B 109.4 . . ?
N2 C17 H17C 109.8 . . ?
H17A C17 H17C 109.4 . . ?
H17B C17 H17C 109.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.1 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 117.0 . . ?
C25 C27 H27A 109.6 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.4 . . ?
H27A C27 H27C 109.4 . . ?
H27B C27 H27C 109.5 . . ?
C13 C24 H24A 109.3 . . ?
C13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C13 C24 H24C 109.4 . . ?
H24A C24 H24C 109.6 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.6 . . ?
C25 C26 H26C 109.2 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C7 H7 116.5 . . ?
C8 C7 H7 119.3 . . ?
N2 C18 H18A 109.2 . . ?
N2 C18 H18B 109.9 . . ?
H18A C18 H18B 109.4 . . ?
N2 C18 H18C 109.6 . . ?
H18A C18 H18C 109.4 . . ?
H18B C18 H18C 109.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 109.4 . . ?
C20 C21 H21C 109.1 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C19 H19A 110.0 . . ?
C6 C19 H19B 109.6 . . ?
H19A C19 H19B 109.4 . . ?
C6 C19 H19C 108.8 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 108.8 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.9 . . ?
H28A C28 H28C 109.6 . . ?
H28B C28 H28C 109.4 . . ?
C20 C22 H22A 109.6 . . ?
C20 C22 H22B 108.6 . . ?
H22A C22 H22B 109.4 . . ?
C20 C22 H22C 110.2 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.097

_publ_section_references         
;
Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K.
(1999). maXus Computer Program for the Solution and Refinement of
Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan
& The University of Glasgow.

Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot
Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.

Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276,
edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326,
New York:Academic Press.

Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G & Spagna, R.
(1999). J. Appl. Cryst. 32, 115-119.

Sheldrick, G. M. (1997). SHELXL97. Program for the Refinement of Crystal
Structures. University of G\"ottingen, Germany.

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