Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_Alcomp
_database_code_CSD                  171510
_journal_coden_Cambridge      186
loop_
_publ_author_name
'N. Sharma'
'R.K. Sharma'
'R. Bohra'
'J. E. Drake'
'M.B. Hursthouse'
'M.E. Light'

_publ_contact_author_name      'John E. Drake'
_publ_contact_author_address       
;
Chemistry Department, University of Windsor,
Windsor, ON N9B 3P4, Canada
; 

_publ_requested_journal            'Dalton Transactions'   

_publ_section_title                     
;
Synthesis and strutural elucidations of some novel 
heterocyclic compounds containing aluminium(III) atoms at 
bridge-head positions. 2.  Molecular structure of   
bis(N-phenylsalicylideneiminato)aluminium-di-  mu-
isopropoxy-di-isopropoxo aluminium(III) and its reactions with 
alkoxyalkanols
;

_audit_creation_method            SHELXL-97
_chemical_formula_sum           'C41 H51 Al2 N2 O6'
_chemical_formula_weight          721.80

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            Triclinic
_symmetry_space_group_name_H-M    P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    9.7009(19)
_cell_length_b                    10.291(2)
_cell_length_c                    21.301(4)
_cell_angle_alpha                 102.51(3)
_cell_angle_beta                  91.21(3)
_cell_angle_gamma                 108.88(3)
_cell_volume                      1954.7(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     -153(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        block
_exptl_crystal_colour             Pale yellow
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.226
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              770
_exptl_absorpt_coefficient_mu     0.122
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.9701
_exptl_absorpt_correction_T_max   0.9879
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       -153(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18969
_diffrn_reflns_av_R_equivalents   0.1010
_diffrn_reflns_av_sigmaI/netI     0.0937
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          25.03
_reflns_number_total              5873
_reflns_number_gt                 3667
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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^)+(0.0858P)^2^+1.4917P] 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      SHELXL
_refine_ls_extinction_coef        0.002(2)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          5873
_refine_ls_number_parameters      481
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1204
_refine_ls_R_factor_gt            0.0669
_refine_ls_wR_factor_ref          0.1865
_refine_ls_wR_factor_gt           0.1598
_refine_ls_goodness_of_fit_ref    1.040
_refine_ls_restrained_S_all       1.040
_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 0.89275(11) 0.79524(11) 0.29067(6) 0.0201(3) Uani 1 1 d . . .
Al2 Al 0.87466(12) 0.79043(12) 0.15467(6) 0.0264(3) Uani 1 1 d . . .
O1 O 0.8475(2) 0.6497(2) 0.33027(12) 0.0218(6) Uani 1 1 d . . .
O2 O 0.9542(3) 0.9431(3) 0.36106(13) 0.0267(6) Uani 1 1 d . . .
O3 O 0.8392(2) 0.6686(2) 0.20591(12) 0.0198(6) Uani 1 1 d . . .
O4 O 0.9232(3) 0.9155(2) 0.23178(13) 0.0244(6) Uani 1 1 d . . .
O5 O 1.0173(3) 0.7779(3) 0.11123(14) 0.0377(8) Uani 1 1 d . . .
O6 O 0.7314(3) 0.8058(3) 0.11454(15) 0.0421(8) Uani 1 1 d . . .
N1 N 1.1105(3) 0.8059(3) 0.29645(15) 0.0219(7) Uani 1 1 d . . .
N2 N 0.6791(3) 0.7879(3) 0.30321(15) 0.0212(7) Uani 1 1 d . . .
C1 C 0.9166(4) 0.5665(4) 0.34368(17) 0.0208(8) Uani 1 1 d . . .
C2 C 1.0670(4) 0.5932(4) 0.33623(18) 0.0204(8) Uani 1 1 d . . .
C3 C 1.1360(4) 0.5034(4) 0.35406(19) 0.0269(9) Uani 1 1 d . . .
H3 H 1.2375 0.5225 0.3500 0.032 Uiso 1 1 calc R . .
C4 C 1.0600(4) 0.3897(4) 0.3770(2) 0.0344(10) Uani 1 1 d . . .
H4 H 1.1077 0.3296 0.3885 0.041 Uiso 1 1 calc R . .
C5 C 0.9111(4) 0.3626(4) 0.3834(2) 0.0324(10) Uani 1 1 d . . .
H5 H 0.8574 0.2836 0.3995 0.039 Uiso 1 1 calc R . .
C6 C 0.8415(4) 0.4488(4) 0.36686(18) 0.0234(9) Uani 1 1 d . . .
H6 H 0.7398 0.4279 0.3713 0.028 Uiso 1 1 calc R . .
C7 C 1.1549(4) 0.7162(4) 0.31624(18) 0.0224(8) Uani 1 1 d . . .
H7 H 1.2572 0.7327 0.3179 0.027 Uiso 1 1 calc R . .
C8 C 1.2294(4) 0.9302(4) 0.2896(2) 0.0231(9) Uani 1 1 d . . .
C9 C 1.2752(4) 0.9434(4) 0.2302(2) 0.0332(11) Uani 1 1 d . . .
H9 H 1.2258 0.8740 0.1924 0.040 Uiso 1 1 calc R . .
C10 C 1.3945(5) 1.0591(5) 0.2257(2) 0.0423(12) Uani 1 1 d . . .
H10 H 1.4274 1.0684 0.1846 0.051 Uiso 1 1 calc R . .
C11 C 1.4655(4) 1.1607(4) 0.2806(2) 0.0374(11) Uani 1 1 d . . .
H11 H 1.5478 1.2392 0.2775 0.045 Uiso 1 1 calc R . .
C12 C 1.4169(5) 1.1478(4) 0.3395(2) 0.0444(12) Uani 1 1 d . . .
H12 H 1.4646 1.2187 0.3771 0.053 Uiso 1 1 calc R . .
C13 C 1.2981(5) 1.0320(4) 0.3447(2) 0.0390(11) Uani 1 1 d . . .
H13 H 1.2648 1.0232 0.3857 0.047 Uiso 1 1 calc R . .
C14 C 0.8908(4) 1.0048(4) 0.40599(19) 0.0241(9) Uani 1 1 d . . .
C15 C 0.7387(4) 0.9715(4) 0.40349(19) 0.0250(9) Uani 1 1 d . . .
C16 C 0.6758(4) 1.0419(4) 0.4527(2) 0.0314(10) Uani 1 1 d . . .
H16 H 0.5726 1.0197 0.4505 0.038 Uiso 1 1 calc R . .
C17 C 0.7629(5) 1.1424(4) 0.5040(2) 0.0348(10) Uani 1 1 d . . .
H17 H 0.7203 1.1896 0.5374 0.042 Uiso 1 1 calc R . .
C18 C 0.9136(5) 1.1748(4) 0.5069(2) 0.0321(10) Uani 1 1 d . . .
H18 H 0.9737 1.2442 0.5425 0.039 Uiso 1 1 calc R . .
C19 C 0.9770(4) 1.1088(4) 0.45946(19) 0.0270(9) Uani 1 1 d . . .
H19 H 1.0805 1.1332 0.4624 0.032 Uiso 1 1 calc R . .
C20 C 0.6411(4) 0.8641(4) 0.35203(19) 0.0251(9) Uani 1 1 d . . .
H20 H 0.5393 0.8474 0.3540 0.030 Uiso 1 1 calc R . .
C21 C 0.5553(4) 0.6827(4) 0.26110(19) 0.0213(8) Uani 1 1 d . . .
C22 C 0.5036(4) 0.5469(4) 0.2709(2) 0.0276(9) Uani 1 1 d . . .
H22 H 0.5505 0.5228 0.3040 0.033 Uiso 1 1 calc R . .
C23 C 0.3837(4) 0.4468(4) 0.2323(2) 0.0317(10) Uani 1 1 d . . .
H23 H 0.3487 0.3536 0.2388 0.038 Uiso 1 1 calc R . .
C24 C 0.3142(4) 0.4820(4) 0.1843(2) 0.0324(10) Uani 1 1 d . . .
H24 H 0.2319 0.4133 0.1576 0.039 Uiso 1 1 calc R . .
C25 C 0.3660(4) 0.6179(5) 0.1759(2) 0.0409(11) Uani 1 1 d . . .
H25 H 0.3179 0.6431 0.1436 0.049 Uiso 1 1 calc R . .
C26 C 0.4868(4) 0.7178(4) 0.2138(2) 0.0362(11) Uani 1 1 d . . .
H26 H 0.5222 0.8108 0.2071 0.043 Uiso 1 1 calc R . .
C27 C 0.7987(4) 0.5161(4) 0.18597(19) 0.0238(9) Uani 1 1 d . . .
H27 H 0.7559 0.4749 0.2225 0.029 Uiso 1 1 calc R . .
C28 C 0.6831(4) 0.4617(4) 0.1289(2) 0.0318(10) Uani 1 1 d . . .
H28A H 0.6004 0.4941 0.1404 0.048 Uiso 1 1 calc R . .
H28B H 0.6490 0.3582 0.1173 0.048 Uiso 1 1 calc R . .
H28C H 0.7248 0.4977 0.0921 0.048 Uiso 1 1 calc R . .
C29 C 0.9312(4) 0.4737(4) 0.1699(2) 0.0321(10) Uani 1 1 d . . .
H29A H 0.9735 0.5121 0.1337 0.048 Uiso 1 1 calc R . .
H29B H 0.9022 0.3704 0.1580 0.048 Uiso 1 1 calc R . .
H29C H 1.0041 0.5112 0.2077 0.048 Uiso 1 1 calc R . .
C30 C 0.9499(4) 1.0662(4) 0.2439(2) 0.0331(10) Uani 1 1 d . . .
H30 H 1.0100 1.1134 0.2864 0.040 Uiso 1 1 calc R . .
C31 C 1.0342(5) 1.1245(5) 0.1917(3) 0.0535(15) Uani 1 1 d . . .
H31A H 1.1247 1.1014 0.1894 0.080 Uiso 1 1 calc R . .
H31B H 1.0584 1.2274 0.2018 0.080 Uiso 1 1 calc R . .
H31C H 0.9744 1.0826 0.1501 0.080 Uiso 1 1 calc R . .
C32 C 0.8086(5) 1.0955(4) 0.2468(2) 0.0373(11) Uani 1 1 d . . .
H32A H 0.7461 1.0449 0.2063 0.056 Uiso 1 1 calc R . .
H32B H 0.8282 1.1972 0.2529 0.056 Uiso 1 1 calc R . .
H32C H 0.7587 1.0634 0.2830 0.056 Uiso 1 1 calc R . .
C33 C 1.0457(6) 0.7747(9) 0.0458(3) 0.091(2) Uani 1 1 d . . .
H33 H 0.9528 0.7359 0.0163 0.109 Uiso 1 1 calc R . .
C34 C 1.1315(16) 0.9082(10) 0.0384(6) 0.235(8) Uani 1 1 d . . .
H34A H 1.0744 0.9723 0.0460 0.353 Uiso 1 1 calc R . .
H34B H 1.1613 0.8999 -0.0055 0.353 Uiso 1 1 calc R . .
H34C H 1.2186 0.9459 0.0697 0.353 Uiso 1 1 calc R . .
C35 C 1.1436(11) 0.6806(10) 0.0295(4) 0.137(4) Uani 1 1 d . . .
H35A H 1.1480 0.6565 -0.0174 0.205 Uiso 1 1 calc R . .
H35B H 1.1019 0.5937 0.0445 0.205 Uiso 1 1 calc R . .
H35C H 1.2426 0.7323 0.0510 0.205 Uiso 1 1 calc R . .
C36 C 0.6606(12) 0.7965(13) 0.0585(4) 0.139(4) Uani 1 1 d . . .
H36 H 0.7480 0.8536 0.0405 0.167 Uiso 1 1 calc R . .
C37 C 0.6241(15) 0.6857(10) 0.0093(6) 0.209(7) Uani 1 1 d . . .
H37A H 0.6987 0.6400 0.0077 0.313 Uiso 1 1 calc R . .
H37B H 0.6170 0.7159 -0.0309 0.313 Uiso 1 1 calc R . .
H37C H 0.5292 0.6187 0.0145 0.313 Uiso 1 1 calc R . .
C38 C 0.5811(8) 0.8986(10) 0.0634(4) 0.113(3) Uani 1 1 d . . .
H38A H 0.5019 0.8751 0.0912 0.169 Uiso 1 1 calc R . .
H38B H 0.5398 0.8939 0.0202 0.169 Uiso 1 1 calc R . .
H38C H 0.6489 0.9943 0.0819 0.169 Uiso 1 1 calc R . .
C39 C 0.4894(6) 0.6102(6) 0.4754(3) 0.0599(15) Uani 1 1 d . . .
C40 C 0.6198(6) 0.5810(6) 0.4762(3) 0.0539(14) Uani 1 1 d . . .
C41 C 0.3716(6) 0.5280(7) 0.4991(2) 0.0567(15) Uani 1 1 d . . .
H39 H 0.485(5) 0.700(5) 0.457(2) 0.064(15) Uiso 1 1 d . . .
H41 H 0.285(6) 0.544(5) 0.496(3) 0.069(17) Uiso 1 1 d . . .
H40 H 0.690(6) 0.648(5) 0.458(3) 0.067(17) Uiso 1 1 d . . .

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 0.0180(6) 0.0160(6) 0.0264(7) 0.0054(5) 0.0019(5) 0.0055(4)
Al2 0.0247(6) 0.0269(6) 0.0287(8) 0.0135(5) 0.0029(5) 0.0058(5)
O1 0.0195(13) 0.0212(13) 0.0258(16) 0.0070(12) 0.0038(11) 0.0073(11)
O2 0.0221(14) 0.0238(14) 0.0309(17) -0.0017(13) -0.0009(12) 0.0088(12)
O3 0.0192(13) 0.0165(13) 0.0236(15) 0.0056(11) 0.0030(11) 0.0052(10)
O4 0.0205(13) 0.0186(13) 0.0353(18) 0.0101(13) 0.0012(12) 0.0061(11)
O5 0.0413(17) 0.0447(18) 0.0298(19) 0.0156(15) 0.0121(14) 0.0130(14)
O6 0.0396(18) 0.0481(19) 0.041(2) 0.0203(16) -0.0057(14) 0.0115(15)
N1 0.0215(16) 0.0185(16) 0.0258(19) 0.0069(14) 0.0018(14) 0.0058(13)
N2 0.0212(16) 0.0164(15) 0.0266(19) 0.0065(14) 0.0031(14) 0.0061(13)
C1 0.029(2) 0.0183(19) 0.015(2) 0.0009(16) 0.0007(16) 0.0101(16)
C2 0.0222(19) 0.0173(18) 0.021(2) 0.0037(16) 0.0005(16) 0.0065(16)
C3 0.026(2) 0.029(2) 0.029(2) 0.0090(19) 0.0016(17) 0.0115(18)
C4 0.038(2) 0.029(2) 0.043(3) 0.015(2) 0.000(2) 0.017(2)
C5 0.037(2) 0.021(2) 0.040(3) 0.0141(19) 0.0008(19) 0.0056(18)
C6 0.0223(19) 0.022(2) 0.024(2) 0.0055(17) 0.0029(16) 0.0045(16)
C7 0.0204(19) 0.023(2) 0.023(2) 0.0022(17) 0.0023(16) 0.0085(16)
C8 0.0145(18) 0.022(2) 0.036(3) 0.0117(18) 0.0019(17) 0.0070(16)
C9 0.025(2) 0.031(2) 0.041(3) 0.007(2) 0.013(2) 0.0060(19)
C10 0.031(2) 0.046(3) 0.047(3) 0.018(2) 0.016(2) 0.004(2)
C11 0.021(2) 0.031(2) 0.060(3) 0.020(2) 0.004(2) 0.0009(18)
C12 0.041(3) 0.027(2) 0.047(3) 0.004(2) -0.008(2) -0.008(2)
C13 0.036(2) 0.035(2) 0.035(3) 0.008(2) 0.000(2) -0.003(2)
C14 0.032(2) 0.0174(19) 0.029(2) 0.0114(17) 0.0018(18) 0.0117(17)
C15 0.030(2) 0.021(2) 0.025(2) 0.0048(17) 0.0053(17) 0.0091(17)
C16 0.030(2) 0.034(2) 0.034(3) 0.014(2) 0.0139(19) 0.0117(19)
C17 0.052(3) 0.030(2) 0.027(3) 0.004(2) 0.011(2) 0.020(2)
C18 0.047(3) 0.027(2) 0.025(2) 0.0053(19) -0.0002(19) 0.017(2)
C19 0.031(2) 0.022(2) 0.029(2) 0.0065(18) -0.0042(18) 0.0099(18)
C20 0.023(2) 0.025(2) 0.031(2) 0.0089(19) 0.0070(17) 0.0115(17)
C21 0.0148(18) 0.0213(19) 0.027(2) 0.0056(17) 0.0076(16) 0.0054(15)
C22 0.026(2) 0.028(2) 0.032(2) 0.0122(19) 0.0049(18) 0.0097(18)
C23 0.027(2) 0.023(2) 0.043(3) 0.0088(19) 0.0039(19) 0.0046(18)
C24 0.022(2) 0.029(2) 0.039(3) 0.002(2) 0.0015(19) 0.0019(18)
C25 0.026(2) 0.044(3) 0.047(3) 0.018(2) -0.010(2) 0.002(2)
C26 0.026(2) 0.029(2) 0.056(3) 0.020(2) -0.001(2) 0.0056(19)
C27 0.028(2) 0.0170(19) 0.024(2) 0.0037(16) 0.0020(17) 0.0052(16)
C28 0.030(2) 0.025(2) 0.036(3) 0.0005(19) -0.0019(19) 0.0087(18)
C29 0.035(2) 0.030(2) 0.029(3) -0.0022(19) -0.0050(19) 0.0144(19)
C30 0.031(2) 0.015(2) 0.054(3) 0.0118(19) -0.005(2) 0.0063(17)
C31 0.037(3) 0.032(3) 0.104(5) 0.040(3) 0.023(3) 0.012(2)
C32 0.041(3) 0.025(2) 0.053(3) 0.016(2) 0.010(2) 0.015(2)
C33 0.047(3) 0.181(8) 0.063(5) 0.064(5) 0.024(3) 0.040(4)
C34 0.42(2) 0.117(8) 0.210(13) 0.104(9) 0.243(15) 0.093(10)
C35 0.161(8) 0.170(9) 0.074(6) 0.014(6) 0.071(6) 0.057(7)
C36 0.164(9) 0.232(11) 0.061(5) 0.008(6) -0.046(6) 0.142(9)
C37 0.309(16) 0.116(8) 0.157(11) 0.009(7) -0.179(11) 0.040(9)
C38 0.094(5) 0.213(9) 0.105(6) 0.100(6) 0.029(4) 0.109(6)
C39 0.067(4) 0.077(4) 0.051(4) 0.020(3) 0.022(3) 0.041(3)
C40 0.050(3) 0.065(4) 0.042(3) 0.004(3) 0.014(3) 0.017(3)
C41 0.047(3) 0.093(4) 0.039(4) 0.008(3) 0.000(2) 0.040(3)

_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 O1 1.813(3) . ?
Al1 O2 1.818(3) . ?
Al1 O4 1.909(3) . ?
Al1 O3 1.932(3) . ?
Al1 N2 2.075(3) . ?
Al1 N1 2.079(3) . ?
Al1 Al2 2.8871(18) . ?
Al2 O6 1.685(3) . ?
Al2 O5 1.704(3) . ?
Al2 O3 1.792(3) . ?
Al2 O4 1.799(3) . ?
O1 C1 1.317(4) . ?
O2 C14 1.308(5) . ?
O3 C27 1.450(4) . ?
O4 C30 1.450(4) . ?
O5 C33 1.422(7) . ?
O6 C36 1.333(7) . ?
N1 C7 1.278(5) . ?
N1 C8 1.457(4) . ?
N2 C20 1.297(5) . ?
N2 C21 1.453(5) . ?
C1 C6 1.395(5) . ?
C1 C2 1.413(5) . ?
C2 C3 1.410(5) . ?
C2 C7 1.435(5) . ?
C3 C4 1.363(5) . ?
C4 C5 1.395(6) . ?
C5 C6 1.372(5) . ?
C8 C9 1.369(6) . ?
C8 C13 1.379(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.367(6) . ?
C12 C13 1.391(6) . ?
C14 C15 1.400(5) . ?
C14 C19 1.413(5) . ?
C15 C16 1.407(5) . ?
C15 C20 1.440(5) . ?
C16 C17 1.372(6) . ?
C17 C18 1.387(6) . ?
C18 C19 1.363(6) . ?
C21 C26 1.368(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.386(6) . ?
C24 C25 1.378(6) . ?
C25 C26 1.379(6) . ?
C27 C29 1.508(5) . ?
C27 C28 1.513(5) . ?
C30 C32 1.496(6) . ?
C30 C31 1.508(6) . ?
C33 C34 1.402(10) . ?
C33 C35 1.557(11) . ?
C36 C37 1.315(12) . ?
C36 C38 1.480(10) . ?
C39 C41 1.365(8) . ?
C39 C40 1.393(7) . ?
C40 C41 1.361(8) 2_666 ?
C41 C40 1.361(8) 2_666 ?

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 Al1 O2 99.77(13) . . ?
O1 Al1 O4 167.10(13) . . ?
O2 Al1 O4 93.10(12) . . ?
O1 Al1 O3 92.21(12) . . ?
O2 Al1 O3 168.00(12) . . ?
O4 Al1 O3 74.94(11) . . ?
O1 Al1 N2 84.31(12) . . ?
O2 Al1 N2 88.73(13) . . ?
O4 Al1 N2 95.10(12) . . ?
O3 Al1 N2 93.19(12) . . ?
O1 Al1 N1 89.47(12) . . ?
O2 Al1 N1 83.84(13) . . ?
O4 Al1 N1 92.87(12) . . ?
O3 Al1 N1 95.64(12) . . ?
N2 Al1 N1 169.39(14) . . ?
O1 Al1 Al2 129.65(10) . . ?
O2 Al1 Al2 130.57(10) . . ?
O4 Al1 Al2 37.51(9) . . ?
O3 Al1 Al2 37.44(7) . . ?
N2 Al1 Al2 95.88(10) . . ?
N1 Al1 Al2 94.71(10) . . ?
O6 Al2 O5 116.36(17) . . ?
O6 Al2 O3 118.54(14) . . ?
O5 Al2 O3 109.87(13) . . ?
O6 Al2 O4 110.51(15) . . ?
O5 Al2 O4 115.62(14) . . ?
O3 Al2 O4 81.19(12) . . ?
O6 Al2 Al1 123.74(13) . . ?
O5 Al2 Al1 119.85(12) . . ?
O3 Al2 Al1 40.94(9) . . ?
O4 Al2 Al1 40.26(8) . . ?
C1 O1 Al1 134.5(2) . . ?
C14 O2 Al1 135.6(2) . . ?
C27 O3 Al2 127.1(2) . . ?
C27 O3 Al1 130.9(2) . . ?
Al2 O3 Al1 101.61(12) . . ?
C30 O4 Al2 126.8(3) . . ?
C30 O4 Al1 129.9(3) . . ?
Al2 O4 Al1 102.24(12) . . ?
C33 O5 Al2 134.6(3) . . ?
C36 O6 Al2 149.1(5) . . ?
C7 N1 C8 113.3(3) . . ?
C7 N1 Al1 123.6(3) . . ?
C8 N1 Al1 122.3(2) . . ?
C20 N2 C21 113.4(3) . . ?
C20 N2 Al1 124.4(3) . . ?
C21 N2 Al1 121.9(2) . . ?
O1 C1 C6 119.8(3) . . ?
O1 C1 C2 122.1(3) . . ?
C6 C1 C2 118.1(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 118.7(3) . . ?
C1 C2 C7 121.9(3) . . ?
C4 C3 C2 121.4(4) . . ?
C3 C4 C5 119.1(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 C1 121.4(3) . . ?
N1 C7 C2 127.1(3) . . ?
C9 C8 C13 120.8(4) . . ?
C9 C8 N1 120.9(4) . . ?
C13 C8 N1 118.3(3) . . ?
C8 C9 C10 119.6(4) . . ?
C11 C10 C9 120.2(4) . . ?
C12 C11 C10 119.7(4) . . ?
C11 C12 C13 120.6(4) . . ?
C8 C13 C12 119.1(4) . . ?
O2 C14 C15 122.4(4) . . ?
O2 C14 C19 119.7(3) . . ?
C15 C14 C19 117.9(4) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 C20 122.1(3) . . ?
C16 C15 C20 117.6(4) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 C18 119.5(4) . . ?
C19 C18 C17 121.2(4) . . ?
C18 C19 C14 120.8(4) . . ?
N2 C20 C15 126.2(3) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 N2 120.6(3) . . ?
C22 C21 N2 119.2(3) . . ?
C23 C22 C21 119.8(4) . . ?
C22 C23 C24 120.2(4) . . ?
C25 C24 C23 119.1(4) . . ?
C24 C25 C26 121.0(4) . . ?
C21 C26 C25 119.8(4) . . ?
O3 C27 C29 110.7(3) . . ?
O3 C27 C28 108.8(3) . . ?
C29 C27 C28 111.6(3) . . ?
O4 C30 C32 110.5(3) . . ?
O4 C30 C31 109.7(4) . . ?
C32 C30 C31 110.5(3) . . ?
C34 C33 O5 111.4(7) . . ?
C34 C33 C35 105.1(7) . . ?
O5 C33 C35 106.0(5) . . ?
C37 C36 O6 124.7(8) . . ?
C37 C36 C38 119.2(8) . . ?
O6 C36 C38 113.0(7) . . ?
C41 C39 C40 119.1(5) . . ?
C41 C40 C39 119.9(5) 2_666 . ?
C40 C41 C39 121.1(6) 2_666 . ?

_diffrn_measured_fraction_theta_max    0.849
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.849
_refine_diff_density_max    0.505
_refine_diff_density_min   -0.449
_refine_diff_density_rms    0.063