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

data_mn960

_database_code_CSD	181923


_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Casey, Bill'

_publ_contact_author_name     	'Prof Bill Casey'  
_publ_contact_author_address 
;
University of California, Davis
University of California
Hoagland Hall
Davis
CA
95616-8627
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'WHCASEY@UCDAVIS.EDU'

_publ_section_title		
;
Rates of Solvent Exchange in Aqueous Aluminum(III) - Maltolate
Complexes
; 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             'Al(maltolate)3.0.5H2O' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C18 H16 Al O9.50' 
_chemical_formula_weight          411.29 

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' 
'Al'  'Al'   0.0645   0.0514 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    'P c a 21' 

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

_cell_length_a                    18.3169(7) 
_cell_length_b                    11.5723(5) 
_cell_length_c                    17.6072(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3732.2(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     90(2) 
_cell_measurement_reflns_used     7536 
_cell_measurement_theta_min       2.3 
_cell_measurement_theta_max       30.4 

_exptl_crystal_description        parallelepiped 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.464 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1704 
_exptl_absorpt_coefficient_mu     0.162 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.959 
_exptl_absorpt_correction_T_max   0.978 
_exptl_absorpt_process_details    
;
SADABS, Sheldrick, G.M. An empirical absorption correction program based 
on the method of Blessing, R. H., Acta Cryst. (1995). A51, 33-38.
; 
_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       90(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART' 
_diffrn_measurement_method        \w
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '50 frames remeasured' 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             34581 
_diffrn_reflns_av_R_equivalents   0.052 
_diffrn_reflns_av_sigmaI/netI     0.065 
_diffrn_reflns_limit_h_min        -26 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.08 
_diffrn_reflns_theta_max          31.53 
_reflns_number_total              11025 
_reflns_number_gt                 7412 
_reflns_threshold_expression      I>2\s(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL 5.03, XP (Sheldrick, 1994)' 
_computing_publication_material   '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^)+(0.0562P)^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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.46(13) 
_refine_ls_number_reflns          11025 
_refine_ls_number_parameters      525 
_refine_ls_number_restraints      4 
_refine_ls_R_factor_all           0.082 
_refine_ls_R_factor_gt            0.047 
_refine_ls_wR_factor_ref          0.114 
_refine_ls_wR_factor_gt           0.102 
_refine_ls_goodness_of_fit_ref    0.94 
_refine_ls_restrained_S_all       0.94 
_refine_ls_shift/su_max           0.007 
_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 0.23444(4) 0.50425(6) 0.48650(4) 0.01654(15) Uani 1 1 d . . . 
O1 O 0.31265(9) 0.57356(16) 0.43599(11) 0.0269(4) Uani 1 1 d . . . 
O2 O 0.24171(10) 0.38537(17) 0.40948(10) 0.0270(4) Uani 1 1 d . . . 
O3 O 0.29206(9) 0.41779(15) 0.55371(9) 0.0195(3) Uani 1 1 d . . . 
O4 O 0.23095(9) 0.61684(14) 0.56734(9) 0.0188(3) Uani 1 1 d . . . 
O5 O 0.16950(9) 0.59541(15) 0.43004(9) 0.0201(4) Uani 1 1 d . . . 
O6 O 0.14533(9) 0.43231(15) 0.52514(10) 0.0225(4) Uani 1 1 d . . . 
O7 O 0.38514(12) 0.4941(2) 0.25238(13) 0.0468(6) Uani 1 1 d . . . 
O8 O 0.34940(10) 0.49592(16) 0.74291(11) 0.0291(4) Uani 1 1 d . . . 
O9 O -0.02572(9) 0.61745(18) 0.44702(12) 0.0330(5) Uani 1 1 d . . . 
C1 C 0.37353(16) 0.5576(3) 0.31709(17) 0.0359(7) Uani 1 1 d . . . 
C2 C 0.32586(13) 0.5170(3) 0.37104(15) 0.0268(6) Uani 1 1 d . . . 
C3 C 0.28672(14) 0.4139(2) 0.35855(16) 0.0272(6) Uani 1 1 d . . . 
C4 C 0.30064(16) 0.3509(3) 0.28956(17) 0.0334(6) Uani 1 1 d . . . 
H4 H 0.2771 0.2793 0.2796 0.040 Uiso 1 1 calc R . . 
C5 C 0.34783(17) 0.3964(3) 0.24011(19) 0.0431(8) Uani 1 1 d . . . 
H5 H 0.3554 0.3572 0.1934 0.052 Uiso 1 1 calc R . . 
C6 C 0.41640(18) 0.6655(3) 0.3211(2) 0.0507(9) Uani 1 1 d . . . 
H6A H 0.4685 0.6474 0.3171 0.076 Uiso 1 1 calc R . . 
H6B H 0.4069 0.7041 0.3697 0.076 Uiso 1 1 calc R . . 
H6C H 0.4022 0.7167 0.2793 0.076 Uiso 1 1 calc R . . 
C7 C 0.34495(13) 0.4336(2) 0.67729(15) 0.0233(5) Uani 1 1 d . . . 
C8 C 0.30191(12) 0.4725(2) 0.61877(13) 0.0180(5) Uani 1 1 d . . . 
C9 C 0.26602(12) 0.5828(2) 0.62597(14) 0.0189(5) Uani 1 1 d . . . 
C10 C 0.27199(14) 0.6430(2) 0.69481(14) 0.0246(5) Uani 1 1 d . . . 
H10 H 0.2479 0.7148 0.7020 0.029 Uiso 1 1 calc R . . 
C11 C 0.31297(15) 0.5961(2) 0.75071(15) 0.0287(6) Uani 1 1 d . . . 
H11 H 0.3162 0.6358 0.7978 0.034 Uiso 1 1 calc R . . 
C12 C 0.38856(15) 0.3255(2) 0.67718(17) 0.0307(6) Uani 1 1 d . . . 
H12A H 0.3973 0.3009 0.6247 0.046 Uiso 1 1 calc R . . 
H12B H 0.3618 0.2649 0.7043 0.046 Uiso 1 1 calc R . . 
H12C H 0.4354 0.3393 0.7025 0.046 Uiso 1 1 calc R . . 
C13 C 0.04380(13) 0.6422(2) 0.42322(14) 0.0243(5) Uani 1 1 d . . . 
C14 C 0.10116(12) 0.5787(2) 0.44934(13) 0.0190(5) Uani 1 1 d . . . 
C15 C 0.08874(13) 0.4870(2) 0.50279(14) 0.0212(5) Uani 1 1 d . . . 
C16 C 0.01571(14) 0.4660(3) 0.52571(18) 0.0351(7) Uani 1 1 d . . . 
H16 H 0.0047 0.4065 0.5611 0.042 Uiso 1 1 calc R . . 
C17 C -0.03799(14) 0.5323(3) 0.49620(18) 0.0378(7) Uani 1 1 d . . . 
H17 H -0.0869 0.5174 0.5113 0.045 Uiso 1 1 calc R . . 
C18 C 0.04659(14) 0.7399(3) 0.36874(19) 0.0389(7) Uani 1 1 d . . . 
H18A H 0.0229 0.7172 0.3211 0.058 Uiso 1 1 calc R . . 
H18B H 0.0976 0.7604 0.3587 0.058 Uiso 1 1 calc R . . 
H18C H 0.0211 0.8067 0.3904 0.058 Uiso 1 1 calc R . . 
Al2 Al 0.22911(4) -0.01176(6) 0.25447(4) 0.01713(15) Uani 1 1 d . . . 
O10 O 0.30393(9) -0.08656(15) 0.20147(9) 0.0215(4) Uani 1 1 d . . . 
O11 O 0.24211(9) 0.11165(15) 0.18221(10) 0.0222(4) Uani 1 1 d . . . 
O12 O 0.28813(9) 0.06756(15) 0.32395(9) 0.0200(3) Uani 1 1 d . . . 
O13 O 0.22335(9) -0.12940(14) 0.33114(9) 0.0202(3) Uani 1 1 d . . . 
O14 O 0.15833(9) -0.09019(15) 0.19693(9) 0.0203(4) Uani 1 1 d . . . 
O15 O 0.14395(9) 0.06841(15) 0.29768(10) 0.0225(4) Uani 1 1 d . . . 
O16 O 0.39810(12) 0.0146(2) 0.03404(12) 0.0403(5) Uani 1 1 d . . . 
O17 O 0.32954(9) -0.01330(16) 0.51733(10) 0.0246(4) Uani 1 1 d . . . 
O18 O -0.03698(9) -0.09224(18) 0.22360(12) 0.0328(4) Uani 1 1 d . . . 
C19 C 0.37846(15) -0.0572(3) 0.09277(15) 0.0306(6) Uani 1 1 d . . . 
C20 C 0.32596(13) -0.0238(2) 0.14276(14) 0.0221(5) Uani 1 1 d . . . 
C21 C 0.29080(13) 0.0862(2) 0.13349(14) 0.0231(5) Uani 1 1 d . . . 
C22 C 0.31273(15) 0.1564(3) 0.07218(16) 0.0319(6) Uani 1 1 d . . . 
H22 H 0.2908 0.2297 0.0639 0.038 Uiso 1 1 calc R . . 
C23 C 0.36551(17) 0.1173(3) 0.02559(18) 0.0411(8) Uani 1 1 d . . . 
H23 H 0.3804 0.1651 -0.0154 0.049 Uiso 1 1 calc R . . 
C24 C 0.41924(17) -0.1679(3) 0.09423(19) 0.0414(8) Uani 1 1 d . . . 
H24A H 0.4071 -0.2104 0.1407 0.062 Uiso 1 1 calc R . . 
H24B H 0.4718 -0.1521 0.0931 0.062 Uiso 1 1 calc R . . 
H24C H 0.4058 -0.2144 0.0499 0.062 Uiso 1 1 calc R . . 
C25 C 0.32817(13) 0.0519(2) 0.45260(14) 0.0211(5) Uani 1 1 d . . . 
C26 C 0.29224(12) 0.0127(2) 0.38950(13) 0.0179(5) Uani 1 1 d . . . 
C27 C 0.25560(13) -0.0974(2) 0.39290(13) 0.0187(5) Uani 1 1 d . . . 
C28 C 0.25733(14) -0.1600(2) 0.46111(14) 0.0234(5) Uani 1 1 d . . . 
H28 H 0.2330 -0.2322 0.4655 0.028 Uiso 1 1 calc R . . 
C29 C 0.29464(14) -0.1147(2) 0.52057(15) 0.0254(5) Uani 1 1 d . . . 
H29 H 0.2961 -0.1570 0.5668 0.030 Uiso 1 1 calc R . . 
C30 C 0.36803(14) 0.1624(2) 0.45969(16) 0.0279(6) Uani 1 1 d . . . 
H30A H 0.3401 0.2155 0.4919 0.042 Uiso 1 1 calc R . . 
H30B H 0.3745 0.1967 0.4092 0.042 Uiso 1 1 calc R . . 
H30C H 0.4160 0.1483 0.4826 0.042 Uiso 1 1 calc R . . 
C31 C 0.03035(14) -0.1215(2) 0.19500(16) 0.0284(6) Uani 1 1 d . . . 
C32 C 0.09095(13) -0.0670(2) 0.21950(14) 0.0204(5) Uani 1 1 d . . . 
C33 C 0.08452(13) 0.0226(2) 0.27581(14) 0.0215(5) Uani 1 1 d . . . 
C34 C 0.01340(14) 0.0519(3) 0.30193(16) 0.0283(6) Uani 1 1 d . . . 
H34 H 0.0064 0.1122 0.3378 0.034 Uiso 1 1 calc R . . 
C35 C -0.04371(15) -0.0081(3) 0.27447(17) 0.0345(7) Uani 1 1 d . . . 
H35 H -0.0912 0.0107 0.2923 0.041 Uiso 1 1 calc R . . 
C36 C 0.02746(17) -0.2178(3) 0.13993(18) 0.0402(7) Uani 1 1 d . . . 
H36A H 0.0767 -0.2486 0.1321 0.060 Uiso 1 1 calc R . . 
H36B H 0.0080 -0.1897 0.0915 0.060 Uiso 1 1 calc R . . 
H36C H -0.0043 -0.2790 0.1597 0.060 Uiso 1 1 calc R . . 
O19 O 0.10493(12) 0.2720(2) 0.37497(13) 0.0410(5) Uani 1 1 d D . . 
H19A H 0.1459(13) 0.304(3) 0.3892(19) 0.049 Uiso 1 1 d D . . 
H19B H 0.1272(16) 0.217(2) 0.3481(18) 0.049 Uiso 1 1 d 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 0.0167(3) 0.0168(3) 0.0161(3) -0.0006(3) -0.0015(3) 0.0022(3) 
O1 0.0214(8) 0.0293(10) 0.0300(10) 0.0023(8) 0.0048(7) 0.0023(7) 
O2 0.0290(9) 0.0298(10) 0.0221(9) -0.0031(7) -0.0021(7) 0.0077(8) 
O3 0.0196(8) 0.0178(9) 0.0209(9) -0.0007(6) -0.0020(6) 0.0022(6) 
O4 0.0218(8) 0.0168(8) 0.0179(8) 0.0000(6) -0.0009(6) 0.0012(6) 
O5 0.0181(8) 0.0242(9) 0.0179(8) 0.0036(7) -0.0008(6) 0.0031(7) 
O6 0.0222(8) 0.0177(9) 0.0276(10) 0.0030(7) -0.0026(7) 0.0004(7) 
O7 0.0466(12) 0.0558(15) 0.0379(12) -0.0135(11) 0.0213(11) -0.0170(11) 
O8 0.0327(10) 0.0319(11) 0.0226(9) 0.0034(8) -0.0094(8) -0.0034(8) 
O9 0.0189(8) 0.0403(12) 0.0399(12) 0.0100(9) -0.0003(8) 0.0062(8) 
C1 0.0333(15) 0.0419(18) 0.0324(16) -0.0043(12) 0.0078(12) -0.0055(13) 
C2 0.0172(11) 0.0399(16) 0.0232(13) 0.0022(11) 0.0007(9) 0.0023(11) 
C3 0.0246(12) 0.0275(15) 0.0294(14) 0.0000(11) -0.0024(11) 0.0052(10) 
C4 0.0365(15) 0.0293(15) 0.0346(16) -0.0048(12) -0.0002(12) 0.0011(12) 
C5 0.0375(16) 0.053(2) 0.0387(18) -0.0137(15) 0.0111(14) 0.0050(14) 
C6 0.0448(18) 0.056(2) 0.051(2) -0.0075(16) 0.0133(16) -0.0199(16) 
C7 0.0222(11) 0.0246(13) 0.0231(13) 0.0045(10) -0.0040(10) -0.0023(9) 
C8 0.0173(10) 0.0162(11) 0.0205(12) 0.0031(9) 0.0005(9) -0.0037(8) 
C9 0.0192(11) 0.0177(11) 0.0198(12) 0.0019(9) 0.0018(9) -0.0046(9) 
C10 0.0328(13) 0.0231(12) 0.0178(12) -0.0013(9) -0.0005(10) -0.0059(10) 
C11 0.0383(14) 0.0273(14) 0.0203(13) -0.0029(11) -0.0032(11) -0.0072(11) 
C12 0.0307(13) 0.0292(14) 0.0323(15) 0.0071(11) -0.0074(12) 0.0065(11) 
C13 0.0220(11) 0.0269(14) 0.0240(13) 0.0010(10) 0.0004(10) 0.0052(10) 
C14 0.0210(10) 0.0211(12) 0.0149(11) -0.0033(9) -0.0014(8) 0.0016(9) 
C15 0.0195(10) 0.0195(12) 0.0246(13) 0.0006(10) -0.0029(9) -0.0018(9) 
C16 0.0239(13) 0.0346(16) 0.0469(18) 0.0164(13) 0.0013(12) -0.0064(11) 
C17 0.0160(11) 0.0449(18) 0.052(2) 0.0130(15) 0.0001(12) -0.0015(11) 
C18 0.0262(13) 0.0482(19) 0.0423(17) 0.0219(14) 0.0034(13) 0.0112(13) 
Al2 0.0177(3) 0.0164(4) 0.0173(4) -0.0007(3) 0.0012(3) -0.0010(3) 
O10 0.0213(8) 0.0217(9) 0.0214(9) 0.0003(7) 0.0048(7) 0.0015(7) 
O11 0.0260(8) 0.0194(9) 0.0211(9) 0.0011(7) -0.0003(7) -0.0015(7) 
O12 0.0223(8) 0.0186(8) 0.0190(9) -0.0001(7) -0.0010(6) -0.0040(6) 
O13 0.0233(8) 0.0165(8) 0.0207(9) -0.0017(7) 0.0010(7) -0.0028(6) 
O14 0.0200(8) 0.0216(9) 0.0192(9) -0.0007(7) 0.0007(6) -0.0019(6) 
O15 0.0197(8) 0.0209(9) 0.0269(10) -0.0045(7) 0.0028(7) -0.0009(7) 
O16 0.0391(11) 0.0509(15) 0.0308(11) 0.0038(9) 0.0142(9) -0.0060(10) 
O17 0.0283(9) 0.0261(10) 0.0196(9) 0.0006(7) -0.0024(7) -0.0016(7) 
O18 0.0197(9) 0.0429(12) 0.0358(11) -0.0033(9) -0.0051(8) -0.0032(8) 
C19 0.0292(13) 0.0369(17) 0.0257(14) -0.0014(11) 0.0080(11) -0.0050(12) 
C20 0.0222(11) 0.0247(13) 0.0193(12) -0.0009(10) 0.0010(9) -0.0035(10) 
C21 0.0220(11) 0.0303(14) 0.0170(12) 0.0025(10) -0.0008(9) -0.0095(10) 
C22 0.0347(15) 0.0352(16) 0.0257(14) 0.0116(12) -0.0002(12) -0.0096(12) 
C23 0.0404(17) 0.053(2) 0.0298(16) 0.0147(14) 0.0028(13) -0.0111(15) 
C24 0.0358(16) 0.047(2) 0.0417(18) -0.0115(14) 0.0138(13) 0.0077(14) 
C25 0.0206(11) 0.0210(12) 0.0216(12) -0.0030(10) 0.0004(9) -0.0004(9) 
C26 0.0168(10) 0.0162(11) 0.0205(12) -0.0028(9) 0.0030(9) -0.0004(8) 
C27 0.0193(10) 0.0177(11) 0.0190(12) -0.0013(8) 0.0011(9) 0.0008(9) 
C28 0.0256(12) 0.0224(12) 0.0222(12) 0.0035(9) 0.0020(10) -0.0018(10) 
C29 0.0323(13) 0.0252(14) 0.0187(12) 0.0029(10) 0.0025(10) -0.0005(10) 
C30 0.0290(13) 0.0253(14) 0.0294(14) -0.0024(11) -0.0032(11) -0.0062(10) 
C31 0.0253(12) 0.0322(15) 0.0278(14) -0.0005(11) -0.0034(10) -0.0021(10) 
C32 0.0234(11) 0.0181(12) 0.0198(12) 0.0054(9) -0.0037(9) -0.0005(9) 
C33 0.0209(11) 0.0222(13) 0.0214(12) 0.0059(9) -0.0006(9) 0.0022(9) 
C34 0.0235(12) 0.0321(15) 0.0292(15) -0.0014(11) 0.0009(10) 0.0028(11) 
C35 0.0195(12) 0.0493(19) 0.0345(16) 0.0001(13) 0.0017(11) 0.0058(12) 
C36 0.0316(15) 0.047(2) 0.0417(18) -0.0116(15) -0.0056(13) -0.0079(13) 
O19 0.0516(13) 0.0365(14) 0.0349(12) -0.0104(9) 0.0001(10) -0.0010(10) 

_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 1.8672(19) . ? 
Al1 O3 1.8749(18) . ? 
Al1 O5 1.8751(17) . ? 
Al1 O4 1.9307(18) . ? 
Al1 O2 1.9362(19) . ? 
Al1 O6 1.9546(18) . ? 
O1 C2 1.340(3) . ? 
O2 C3 1.262(3) . ? 
O3 C8 1.321(3) . ? 
O4 C9 1.278(3) . ? 
O5 C14 1.312(3) . ? 
O6 C15 1.277(3) . ? 
O7 C5 1.338(4) . ? 
O7 C1 1.372(4) . ? 
O8 C11 1.344(3) . ? 
O8 C7 1.364(3) . ? 
O9 C17 1.331(4) . ? 
O9 C13 1.371(3) . ? 
C1 C2 1.373(4) . ? 
C1 C6 1.477(4) . ? 
C2 C3 1.408(4) . ? 
C3 C4 1.440(4) . ? 
C4 C5 1.336(4) . ? 
C7 C8 1.373(3) . ? 
C7 C12 1.485(4) . ? 
C8 C9 1.441(3) . ? 
C9 C10 1.402(3) . ? 
C10 C11 1.352(4) . ? 
C13 C14 1.363(3) . ? 
C13 C18 1.483(4) . ? 
C14 C15 1.436(3) . ? 
C15 C16 1.418(3) . ? 
C16 C17 1.351(4) . ? 
Al2 O10 1.8704(17) . ? 
Al2 O12 1.8731(18) . ? 
Al2 O14 1.8790(17) . ? 
Al2 O13 1.9201(18) . ? 
Al2 O11 1.9273(18) . ? 
Al2 O15 1.9679(18) . ? 
O10 C20 1.326(3) . ? 
O11 C21 1.272(3) . ? 
O12 C26 1.319(3) . ? 
O13 C27 1.292(3) . ? 
O14 C32 1.324(3) . ? 
O15 C33 1.270(3) . ? 
O16 C23 1.338(4) . ? 
O16 C19 1.375(3) . ? 
O17 C29 1.337(3) . ? 
O17 C25 1.367(3) . ? 
O18 C35 1.329(4) . ? 
O18 C31 1.375(3) . ? 
C19 C20 1.360(4) . ? 
C19 C24 1.483(4) . ? 
C20 C21 1.436(4) . ? 
C21 C22 1.410(3) . ? 
C22 C23 1.346(4) . ? 
C25 C26 1.368(3) . ? 
C25 C30 1.478(3) . ? 
C26 C27 1.442(3) . ? 
C27 C28 1.403(3) . ? 
C28 C29 1.356(4) . ? 
C31 C32 1.348(3) . ? 
C31 C36 1.478(4) . ? 
C32 C33 1.439(3) . ? 
C33 C34 1.423(4) . ? 
C34 C35 1.345(4) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O1 Al1 O3 95.62(8) . . ? 
O1 Al1 O5 89.57(8) . . ? 
O3 Al1 O5 172.71(8) . . ? 
O1 Al1 O4 94.97(8) . . ? 
O3 Al1 O4 85.04(8) . . ? 
O5 Al1 O4 89.43(8) . . ? 
O1 Al1 O2 85.35(9) . . ? 
O3 Al1 O2 91.38(8) . . ? 
O5 Al1 O2 94.13(8) . . ? 
O4 Al1 O2 176.42(8) . . ? 
O1 Al1 O6 171.68(9) . . ? 
O3 Al1 O6 91.32(8) . . ? 
O5 Al1 O6 83.94(8) . . ? 
O4 Al1 O6 90.18(8) . . ? 
O2 Al1 O6 89.92(8) . . ? 
C2 O1 Al1 109.57(16) . . ? 
C3 O2 Al1 110.87(18) . . ? 
C8 O3 Al1 111.62(15) . . ? 
C9 O4 Al1 111.75(15) . . ? 
C14 O5 Al1 112.64(15) . . ? 
C15 O6 Al1 111.08(15) . . ? 
C5 O7 C1 120.5(2) . . ? 
C11 O8 C7 120.8(2) . . ? 
C17 O9 C13 120.7(2) . . ? 
O7 C1 C2 119.3(3) . . ? 
O7 C1 C6 114.2(3) . . ? 
C2 C1 C6 126.5(3) . . ? 
O1 C2 C1 122.5(3) . . ? 
O1 C2 C3 117.1(2) . . ? 
C1 C2 C3 120.4(3) . . ? 
O2 C3 C2 116.3(2) . . ? 
O2 C3 C4 125.6(3) . . ? 
C2 C3 C4 118.1(3) . . ? 
C5 C4 C3 117.7(3) . . ? 
C4 C5 O7 124.0(3) . . ? 
O8 C7 C8 119.8(2) . . ? 
O8 C7 C12 114.5(2) . . ? 
C8 C7 C12 125.7(2) . . ? 
O3 C8 C7 124.9(2) . . ? 
O3 C8 C9 116.0(2) . . ? 
C7 C8 C9 119.1(2) . . ? 
O4 C9 C10 125.7(2) . . ? 
O4 C9 C8 115.6(2) . . ? 
C10 C9 C8 118.7(2) . . ? 
C11 C10 C9 118.2(2) . . ? 
O8 C11 C10 123.2(2) . . ? 
C14 C13 O9 120.0(2) . . ? 
C14 C13 C18 127.1(2) . . ? 
O9 C13 C18 112.9(2) . . ? 
O5 C14 C13 124.7(2) . . ? 
O5 C14 C15 115.5(2) . . ? 
C13 C14 C15 119.9(2) . . ? 
O6 C15 C16 126.4(2) . . ? 
O6 C15 C14 116.1(2) . . ? 
C16 C15 C14 117.5(2) . . ? 
C17 C16 C15 118.7(3) . . ? 
O9 C17 C16 123.2(3) . . ? 
O10 Al2 O12 97.45(8) . . ? 
O10 Al2 O14 90.75(8) . . ? 
O12 Al2 O14 170.80(8) . . ? 
O10 Al2 O13 93.61(8) . . ? 
O12 Al2 O13 85.41(8) . . ? 
O14 Al2 O13 89.93(7) . . ? 
O10 Al2 O11 85.59(8) . . ? 
O12 Al2 O11 89.81(8) . . ? 
O14 Al2 O11 95.01(8) . . ? 
O13 Al2 O11 175.01(8) . . ? 
O10 Al2 O15 172.69(8) . . ? 
O12 Al2 O15 88.51(8) . . ? 
O14 Al2 O15 83.65(8) . . ? 
O13 Al2 O15 91.08(8) . . ? 
O11 Al2 O15 90.22(8) . . ? 
C20 O10 Al2 111.01(16) . . ? 
C21 O11 Al2 111.09(16) . . ? 
C26 O12 Al2 111.63(15) . . ? 
C27 O13 Al2 111.32(15) . . ? 
C32 O14 Al2 112.53(15) . . ? 
C33 O15 Al2 111.42(16) . . ? 
C23 O16 C19 120.3(2) . . ? 
C29 O17 C25 120.7(2) . . ? 
C35 O18 C31 120.7(2) . . ? 
C20 C19 O16 120.0(3) . . ? 
C20 C19 C24 126.2(3) . . ? 
O16 C19 C24 113.8(2) . . ? 
O10 C20 C19 124.3(3) . . ? 
O10 C20 C21 115.9(2) . . ? 
C19 C20 C21 119.7(2) . . ? 
O11 C21 C22 125.6(3) . . ? 
O11 C21 C20 116.3(2) . . ? 
C22 C21 C20 118.1(2) . . ? 
C23 C22 C21 118.5(3) . . ? 
O16 C23 C22 123.5(3) . . ? 
O17 C25 C26 120.2(2) . . ? 
O17 C25 C30 113.4(2) . . ? 
C26 C25 C30 126.4(2) . . ? 
O12 C26 C25 125.3(2) . . ? 
O12 C26 C27 115.8(2) . . ? 
C25 C26 C27 118.9(2) . . ? 
O13 C27 C28 125.7(2) . . ? 
O13 C27 C26 115.6(2) . . ? 
C28 C27 C26 118.8(2) . . ? 
C29 C28 C27 118.2(2) . . ? 
O17 C29 C28 123.2(2) . . ? 
C32 C31 O18 120.4(2) . . ? 
C32 C31 C36 126.3(2) . . ? 
O18 C31 C36 113.2(2) . . ? 
O14 C32 C31 125.2(2) . . ? 
O14 C32 C33 115.4(2) . . ? 
C31 C32 C33 119.4(2) . . ? 
O15 C33 C34 126.0(2) . . ? 
O15 C33 C32 116.1(2) . . ? 
C34 C33 C32 118.0(2) . . ? 
C35 C34 C33 118.2(3) . . ? 
O18 C35 C34 123.3(3) . . ? 

loop_ 
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_distance_DH 
_geom_hbond_distance_HA 
_geom_hbond_distance_DA 
_geom_hbond_angle_DHA 
_geom_hbond_site_symmetry_A 
O19 H19A O2  0.870(17) 2.027(18) 2.892(3) 173(3) . 
O19 H19B O15  0.894(17) 1.957(19) 2.814(3) 160(3) . 

_diffrn_measured_fraction_theta_max    0.971 
_diffrn_reflns_theta_full              31.53 
_diffrn_measured_fraction_theta_full   0.971 
_refine_diff_density_max    0.61 
_refine_diff_density_min   -0.33 
_refine_diff_density_rms    0.06