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

data_global

_journal_coden_Cambridge   186   


loop_
_publ_author_name
'David Smith'
'Anthony G. Avent'
'C. Eaborn'
'I. B. Gorrell'
'Peter B. Hitchcock'

_publ_contact_author_name     	'Dr David Smith'  
_publ_contact_author_address 
;
Department of Chemistry
Univesity of Sussex
School of Chemistry Physics and Env
Brighton
BN1 9QJ
UNITED KINGDOM
;

_publ_contact_author_email  J.D.SMITH@SUSSEX.AC.UK


data_dec1498 

_database_code_CSD	189680


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             '[{(Me3Si)3C}Al(thf)(OSiPh3)2]' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C50 H65 Al O3 Si5' 
_chemical_formula_weight          881.45 

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' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Si'  'Si'   0.0817   0.0704 
'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                    9.596(2) 
_cell_length_b                    21.418(5) 
_cell_length_c                    24.212(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.16(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4882(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       7 
_cell_measurement_theta_max       10 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.199 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1888 
_exptl_absorpt_coefficient_mu     0.204 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.9603 
_exptl_absorpt_correction_T_max   0.9603 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(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        \w--2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             9111 
_diffrn_reflns_av_R_equivalents   0.0458 
_diffrn_reflns_av_sigmaI/netI     0.1098 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          2.09 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              8576 
_reflns_number_gt                 5354 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Enraf-Nonius CAD4' 
_computing_cell_refinement        'Enraf-Nonius CAD4' 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'CAMERON (Watkin and Pearce,1993)' 
_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^)+(0.0229P)^2^+4.1759P] 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          8576 
_refine_ls_number_parameters      532 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1166 
_refine_ls_R_factor_gt            0.0612 
_refine_ls_wR_factor_ref          0.1330 
_refine_ls_wR_factor_gt           0.1120 
_refine_ls_goodness_of_fit_ref    1.008 
_refine_ls_restrained_S_all       1.008 
_refine_ls_shift/su_max           0.001 
_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 
Al Al 0.19399(12) 0.78336(5) 0.43171(5) 0.0169(3) Uani 1 1 d . . . 
Si1 Si 0.23917(12) 0.91204(5) 0.49779(5) 0.0230(3) Uani 1 1 d . . . 
Si2 Si 0.16342(12) 0.79389(6) 0.56145(5) 0.0250(3) Uani 1 1 d . . . 
Si3 Si 0.45768(12) 0.80680(5) 0.52802(5) 0.0205(3) Uani 1 1 d . . . 
Si4 Si 0.17929(11) 0.85566(5) 0.30995(4) 0.0176(2) Uani 1 1 d . . . 
Si5 Si 0.29704(13) 0.63796(5) 0.41204(5) 0.0226(3) Uani 1 1 d . . . 
O1 O 0.2076(3) 0.82612(11) 0.37254(10) 0.0193(6) Uani 1 1 d . . . 
O2 O 0.2461(3) 0.70678(12) 0.42706(10) 0.0224(6) Uani 1 1 d . . . 
O3 O -0.0086(3) 0.77125(12) 0.41930(11) 0.0225(6) Uani 1 1 d . . . 
C1 C 0.2617(4) 0.82454(17) 0.50613(15) 0.0173(8) Uani 1 1 d . . . 
C2 C 0.3678(4) 0.94627(18) 0.45725(17) 0.0282(10) Uani 1 1 d . . . 
H2C H 0.3499 0.9289 0.4191 0.042 Uiso 1 1 calc R . . 
H2B H 0.4650 0.9361 0.4761 0.042 Uiso 1 1 calc R . . 
H2A H 0.3560 0.9917 0.4553 0.042 Uiso 1 1 calc R . . 
C3 C 0.2596(5) 0.9573(2) 0.56577(17) 0.0343(11) Uani 1 1 d . . . 
H3C H 0.2546 1.0021 0.5576 0.051 Uiso 1 1 calc R . . 
H3B H 0.3516 0.9475 0.5896 0.051 Uiso 1 1 calc R . . 
H3A H 0.1832 0.9458 0.5854 0.051 Uiso 1 1 calc R . . 
C4 C 0.0608(4) 0.93578(19) 0.45660(17) 0.0293(10) Uani 1 1 d . . . 
H4C H 0.0470 0.9176 0.4188 0.044 Uiso 1 1 calc R . . 
H4B H 0.0560 0.9814 0.4537 0.044 Uiso 1 1 calc R . . 
H4A H -0.0138 0.9207 0.4758 0.044 Uiso 1 1 calc R . . 
C5 C -0.0220(4) 0.8259(2) 0.55315(18) 0.0356(11) Uani 1 1 d . . . 
H5C H -0.0180 0.8716 0.5562 0.053 Uiso 1 1 calc R . . 
H5B H -0.0677 0.8089 0.5828 0.053 Uiso 1 1 calc R . . 
H5A H -0.0769 0.8141 0.5162 0.053 Uiso 1 1 calc R . . 
C6 C 0.1462(5) 0.7061(2) 0.56085(18) 0.0365(11) Uani 1 1 d . . . 
H6C H 0.1006 0.6929 0.5918 0.055 Uiso 1 1 calc R . . 
H6B H 0.2408 0.6872 0.5655 0.055 Uiso 1 1 calc R . . 
H6A H 0.0883 0.6927 0.5249 0.055 Uiso 1 1 calc R . . 
C7 C 0.2498(5) 0.8135(2) 0.63601(16) 0.0359(11) Uani 1 1 d . . . 
H7C H 0.2497 0.8588 0.6412 0.054 Uiso 1 1 calc R . . 
H7B H 0.3479 0.7982 0.6436 0.054 Uiso 1 1 calc R . . 
H7A H 0.1969 0.7936 0.6621 0.054 Uiso 1 1 calc R . . 
C8 C 0.5632(4) 0.86550(19) 0.57675(17) 0.0293(10) Uani 1 1 d . . . 
H8C H 0.5559 0.9065 0.5585 0.044 Uiso 1 1 calc R . . 
H8B H 0.6630 0.8526 0.5856 0.044 Uiso 1 1 calc R . . 
H8A H 0.5257 0.8680 0.6116 0.044 Uiso 1 1 calc R . . 
C9 C 0.5003(5) 0.73172(19) 0.56749(17) 0.0303(10) Uani 1 1 d . . . 
H9C H 0.4616 0.7328 0.6021 0.045 Uiso 1 1 calc R . . 
H9B H 0.6036 0.7263 0.5771 0.045 Uiso 1 1 calc R . . 
H9A H 0.4580 0.6968 0.5439 0.045 Uiso 1 1 calc R . . 
C10 C 0.5478(4) 0.8014(2) 0.46579(17) 0.0316(11) Uani 1 1 d . . . 
H10C H 0.5044 0.7678 0.4408 0.047 Uiso 1 1 calc R . . 
H10B H 0.6490 0.7925 0.4789 0.047 Uiso 1 1 calc R . . 
H10A H 0.5371 0.8411 0.4453 0.047 Uiso 1 1 calc R . . 
C11 C 0.0492(4) 0.80726(18) 0.26034(16) 0.0206(9) Uani 1 1 d . . . 
C12 C 0.0287(4) 0.74434(19) 0.27189(17) 0.0260(10) Uani 1 1 d . . . 
H12 H 0.0852 0.7258 0.3043 0.031 Uiso 1 1 calc R . . 
C13 C -0.0721(5) 0.7082(2) 0.23713(19) 0.0355(11) Uani 1 1 d . . . 
H13 H -0.0855 0.6658 0.2463 0.043 Uiso 1 1 calc R . . 
C14 C -0.1530(5) 0.7340(2) 0.18909(19) 0.0401(12) Uani 1 1 d . . . 
H14 H -0.2226 0.7096 0.1653 0.048 Uiso 1 1 calc R . . 
C15 C -0.1320(5) 0.7952(2) 0.17612(18) 0.0384(12) Uani 1 1 d . . . 
H15 H -0.1865 0.8129 0.1429 0.046 Uiso 1 1 calc R . . 
C16 C -0.0321(5) 0.8313(2) 0.21095(17) 0.0313(11) Uani 1 1 d . . . 
H16 H -0.0187 0.8735 0.2010 0.038 Uiso 1 1 calc R . . 
C17 C 0.1036(4) 0.93685(18) 0.31007(15) 0.0203(9) Uani 1 1 d . . . 
C18 C 0.1923(5) 0.98919(18) 0.32205(16) 0.0269(10) Uani 1 1 d . . . 
H18 H 0.2923 0.9839 0.3275 0.032 Uiso 1 1 calc R . . 
C19 C 0.1372(5) 1.04810(19) 0.32604(17) 0.0325(11) Uani 1 1 d . . . 
H19 H 0.1997 1.0825 0.3356 0.039 Uiso 1 1 calc R . . 
C20 C -0.0082(5) 1.0577(2) 0.31621(17) 0.0338(11) Uani 1 1 d . . . 
H20 H -0.0456 1.0985 0.3184 0.041 Uiso 1 1 calc R . . 
C21 C -0.0985(5) 1.0071(2) 0.30316(18) 0.0315(11) Uani 1 1 d . . . 
H21 H -0.1985 1.0130 0.2962 0.038 Uiso 1 1 calc R . . 
C22 C -0.0421(4) 0.94801(19) 0.30028(16) 0.0233(9) Uani 1 1 d . . . 
H22 H -0.1052 0.9137 0.2913 0.028 Uiso 1 1 calc R . . 
C23 C 0.3457(4) 0.86437(18) 0.28144(16) 0.0212(9) Uani 1 1 d . . . 
C24 C 0.4729(4) 0.8843(2) 0.31462(18) 0.0322(11) Uani 1 1 d . . . 
H24 H 0.4796 0.8876 0.3542 0.039 Uiso 1 1 calc R . . 
C25 C 0.5899(5) 0.8994(2) 0.2917(2) 0.0424(13) Uani 1 1 d . . . 
H25 H 0.6743 0.9141 0.3153 0.051 Uiso 1 1 calc R . . 
C26 C 0.5838(5) 0.8930(2) 0.2345(2) 0.0444(13) Uani 1 1 d . . . 
H26 H 0.6646 0.9027 0.2188 0.053 Uiso 1 1 calc R . . 
C27 C 0.4621(5) 0.8728(2) 0.2007(2) 0.0417(13) Uani 1 1 d . . . 
H27 H 0.4583 0.8684 0.1614 0.050 Uiso 1 1 calc R . . 
C28 C 0.3430(5) 0.8587(2) 0.22329(17) 0.0313(11) Uani 1 1 d . . . 
H28 H 0.2586 0.8451 0.1991 0.038 Uiso 1 1 calc R . . 
C29 C 0.3825(4) 0.63981(19) 0.34859(16) 0.0274(10) Uani 1 1 d . . . 
C30 C 0.4335(5) 0.5850(2) 0.32871(19) 0.0410(12) Uani 1 1 d . . . 
H30 H 0.4194 0.5465 0.3464 0.049 Uiso 1 1 calc R . . 
C31 C 0.5044(5) 0.5850(2) 0.2839(2) 0.0454(13) Uani 1 1 d . . . 
H31 H 0.5381 0.5469 0.2712 0.054 Uiso 1 1 calc R . . 
C32 C 0.5255(5) 0.6404(2) 0.25782(18) 0.0393(12) Uani 1 1 d . . . 
H32 H 0.5749 0.6407 0.2274 0.047 Uiso 1 1 calc R . . 
C33 C 0.4749(4) 0.6955(2) 0.27601(17) 0.0323(11) Uani 1 1 d . . . 
H33 H 0.4875 0.7336 0.2575 0.039 Uiso 1 1 calc R . . 
C34 C 0.4055(4) 0.6952(2) 0.32126(17) 0.0265(10) Uani 1 1 d . . . 
H34 H 0.3730 0.7335 0.3339 0.032 Uiso 1 1 calc R . . 
C35 C 0.1393(5) 0.58433(18) 0.39700(17) 0.0264(10) Uani 1 1 d . . . 
C36 C 0.0613(5) 0.56646(19) 0.43809(18) 0.0327(11) Uani 1 1 d . . . 
H36 H 0.0914 0.5810 0.4756 0.039 Uiso 1 1 calc R . . 
C37 C -0.0571(5) 0.5287(2) 0.4261(2) 0.0410(12) Uani 1 1 d . . . 
H37 H -0.1064 0.5174 0.4551 0.049 Uiso 1 1 calc R . . 
C38 C -0.1038(6) 0.5071(2) 0.3719(2) 0.0486(14) Uani 1 1 d . . . 
H38 H -0.1849 0.4809 0.3635 0.058 Uiso 1 1 calc R . . 
C39 C -0.0315(6) 0.5241(2) 0.3302(2) 0.0493(14) Uani 1 1 d . . . 
H39 H -0.0636 0.5096 0.2928 0.059 Uiso 1 1 calc R . . 
C40 C 0.0878(5) 0.5620(2) 0.34243(18) 0.0363(11) Uani 1 1 d . . . 
H40 H 0.1358 0.5731 0.3130 0.044 Uiso 1 1 calc R . . 
C41 C 0.4355(5) 0.60596(18) 0.47125(17) 0.0264(10) Uani 1 1 d . . . 
C42 C 0.5778(5) 0.6182(2) 0.47148(19) 0.0355(11) Uani 1 1 d . . . 
H42 H 0.6027 0.6404 0.4408 0.043 Uiso 1 1 calc R . . 
C43 C 0.6850(5) 0.5990(2) 0.5155(2) 0.0453(13) Uani 1 1 d . . . 
H43 H 0.7816 0.6073 0.5142 0.054 Uiso 1 1 calc R . . 
C44 C 0.6507(6) 0.5678(2) 0.5608(2) 0.0431(13) Uani 1 1 d . . . 
H44 H 0.7231 0.5554 0.5914 0.052 Uiso 1 1 calc R . . 
C45 C 0.5121(6) 0.5551(2) 0.56131(19) 0.0419(13) Uani 1 1 d . . . 
H45 H 0.4886 0.5329 0.5923 0.050 Uiso 1 1 calc R . . 
C46 C 0.4044(5) 0.57359(19) 0.51764(17) 0.0324(11) Uani 1 1 d . . . 
H46 H 0.3085 0.5642 0.5192 0.039 Uiso 1 1 calc R . . 
C47 C -0.0800(5) 0.7131(2) 0.42980(19) 0.0345(11) Uani 1 1 d . . . 
H47B H -0.1330 0.7184 0.4607 0.041 Uiso 1 1 calc R . . 
H47A H -0.0107 0.6787 0.4395 0.041 Uiso 1 1 calc R . . 
C48 C -0.1785(5) 0.7007(2) 0.37523(19) 0.0398(12) Uani 1 1 d . . . 
H48B H -0.2593 0.6744 0.3809 0.048 Uiso 1 1 calc R . . 
H48A H -0.1283 0.6796 0.3484 0.048 Uiso 1 1 calc R . . 
C49 C -0.2291(4) 0.7653(2) 0.35404(18) 0.0349(11) Uani 1 1 d . . . 
H49B H -0.2343 0.7686 0.3129 0.042 Uiso 1 1 calc R . . 
H49A H -0.3241 0.7743 0.3624 0.042 Uiso 1 1 calc R . . 
C50 C -0.1193(4) 0.8101(2) 0.38540(17) 0.0285(10) Uani 1 1 d . . . 
H50B H -0.0786 0.8360 0.3586 0.034 Uiso 1 1 calc R . . 
H50A H -0.1628 0.8380 0.4099 0.034 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 0.0188(6) 0.0177(6) 0.0139(6) -0.0004(5) 0.0024(5) -0.0003(5) 
Si1 0.0275(6) 0.0210(6) 0.0188(6) -0.0030(5) 0.0000(5) 0.0044(5) 
Si2 0.0259(6) 0.0331(7) 0.0165(6) 0.0006(5) 0.0057(5) 0.0004(5) 
Si3 0.0200(6) 0.0226(6) 0.0179(6) -0.0011(5) 0.0008(5) 0.0015(5) 
Si4 0.0186(6) 0.0180(6) 0.0162(6) 0.0004(5) 0.0032(5) -0.0016(5) 
Si5 0.0328(7) 0.0173(6) 0.0183(6) 0.0007(5) 0.0066(5) 0.0012(5) 
O1 0.0229(15) 0.0186(14) 0.0158(14) 0.0027(11) 0.0021(11) -0.0012(12) 
O2 0.0306(16) 0.0183(14) 0.0188(14) 0.0002(12) 0.0062(12) -0.0004(12) 
O3 0.0174(14) 0.0262(15) 0.0237(15) 0.0031(12) 0.0037(12) -0.0043(12) 
C1 0.017(2) 0.017(2) 0.016(2) 0.0031(16) -0.0007(16) 0.0019(17) 
C2 0.035(3) 0.019(2) 0.028(2) 0.0012(18) -0.002(2) -0.0008(19) 
C3 0.042(3) 0.030(3) 0.028(3) -0.010(2) -0.001(2) 0.007(2) 
C4 0.033(3) 0.028(2) 0.026(2) -0.0010(19) 0.002(2) 0.011(2) 
C5 0.033(3) 0.052(3) 0.024(2) 0.006(2) 0.012(2) 0.004(2) 
C6 0.043(3) 0.038(3) 0.028(2) 0.006(2) 0.008(2) -0.005(2) 
C7 0.041(3) 0.048(3) 0.018(2) -0.001(2) 0.005(2) 0.004(2) 
C8 0.029(2) 0.030(2) 0.024(2) 0.001(2) -0.0067(19) 0.003(2) 
C9 0.032(3) 0.031(2) 0.024(2) 0.0025(19) -0.003(2) 0.007(2) 
C10 0.025(2) 0.043(3) 0.027(2) 0.000(2) 0.0052(19) 0.002(2) 
C11 0.021(2) 0.023(2) 0.018(2) -0.0019(17) 0.0049(17) 0.0002(18) 
C12 0.027(2) 0.028(2) 0.023(2) -0.0036(19) 0.0051(19) -0.0026(19) 
C13 0.041(3) 0.026(2) 0.042(3) -0.010(2) 0.015(2) -0.014(2) 
C14 0.039(3) 0.048(3) 0.031(3) -0.018(2) 0.001(2) -0.017(2) 
C15 0.036(3) 0.053(3) 0.022(2) -0.007(2) -0.006(2) -0.001(2) 
C16 0.034(3) 0.031(2) 0.025(2) -0.001(2) -0.001(2) 0.000(2) 
C17 0.025(2) 0.020(2) 0.016(2) 0.0038(17) 0.0027(17) 0.0020(18) 
C18 0.029(2) 0.026(2) 0.022(2) 0.0043(18) -0.0047(19) -0.001(2) 
C19 0.046(3) 0.021(2) 0.028(3) 0.0014(19) 0.001(2) -0.002(2) 
C20 0.054(3) 0.026(2) 0.024(2) 0.0017(19) 0.012(2) 0.010(2) 
C21 0.031(3) 0.034(3) 0.033(3) 0.005(2) 0.014(2) 0.010(2) 
C22 0.023(2) 0.026(2) 0.021(2) 0.0046(18) 0.0040(18) -0.0017(19) 
C23 0.022(2) 0.017(2) 0.025(2) 0.0029(18) 0.0058(18) 0.0029(17) 
C24 0.023(2) 0.047(3) 0.028(3) 0.007(2) 0.007(2) 0.001(2) 
C25 0.021(2) 0.066(4) 0.041(3) 0.005(3) 0.008(2) -0.002(2) 
C26 0.031(3) 0.056(3) 0.054(3) 0.008(3) 0.026(3) 0.002(2) 
C27 0.057(3) 0.043(3) 0.032(3) 0.003(2) 0.026(3) 0.000(3) 
C28 0.035(3) 0.036(3) 0.024(2) -0.004(2) 0.012(2) -0.007(2) 
C29 0.035(3) 0.027(2) 0.021(2) 0.0043(19) 0.0068(19) 0.002(2) 
C30 0.064(3) 0.031(3) 0.032(3) 0.004(2) 0.017(3) 0.015(3) 
C31 0.059(3) 0.046(3) 0.036(3) -0.005(2) 0.021(3) 0.018(3) 
C32 0.036(3) 0.064(3) 0.020(2) -0.002(2) 0.009(2) 0.009(3) 
C33 0.033(3) 0.042(3) 0.021(2) 0.006(2) 0.003(2) -0.009(2) 
C34 0.025(2) 0.028(2) 0.026(2) -0.0016(19) 0.0043(19) 0.0007(19) 
C35 0.042(3) 0.017(2) 0.020(2) 0.0011(18) 0.005(2) -0.001(2) 
C36 0.047(3) 0.026(2) 0.025(2) -0.0023(19) 0.007(2) -0.006(2) 
C37 0.052(3) 0.036(3) 0.038(3) -0.002(2) 0.019(3) -0.012(2) 
C38 0.053(3) 0.040(3) 0.052(3) -0.011(3) 0.009(3) -0.023(3) 
C39 0.061(4) 0.052(3) 0.033(3) -0.012(3) 0.006(3) -0.015(3) 
C40 0.049(3) 0.033(3) 0.026(3) -0.005(2) 0.007(2) -0.007(2) 
C41 0.042(3) 0.014(2) 0.024(2) -0.0022(18) 0.009(2) 0.0070(19) 
C42 0.043(3) 0.031(3) 0.032(3) 0.001(2) 0.007(2) 0.006(2) 
C43 0.041(3) 0.044(3) 0.048(3) -0.011(3) 0.001(3) 0.013(2) 
C44 0.054(3) 0.034(3) 0.033(3) -0.003(2) -0.012(2) 0.020(3) 
C45 0.069(4) 0.029(3) 0.025(3) 0.003(2) 0.002(3) 0.012(3) 
C46 0.049(3) 0.021(2) 0.028(2) 0.0027(19) 0.009(2) 0.002(2) 
C47 0.035(3) 0.029(3) 0.041(3) 0.006(2) 0.010(2) -0.012(2) 
C48 0.036(3) 0.046(3) 0.036(3) 0.000(2) 0.002(2) -0.015(2) 
C49 0.022(2) 0.054(3) 0.027(3) -0.001(2) 0.0012(19) 0.000(2) 
C50 0.023(2) 0.034(3) 0.028(2) 0.010(2) 0.0042(19) 0.005(2) 

_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 O2 1.725(3) . ? 
Al O1 1.727(3) . ? 
Al O3 1.927(3) . ? 
Al C1 1.998(4) . ? 
Si1 C2 1.869(4) . ? 
Si1 C4 1.877(4) . ? 
Si1 C3 1.887(4) . ? 
Si1 C1 1.893(4) . ? 
Si2 C5 1.881(4) . ? 
Si2 C7 1.882(4) . ? 
Si2 C6 1.887(4) . ? 
Si2 C1 1.898(4) . ? 
Si3 C9 1.875(4) . ? 
Si3 C8 1.880(4) . ? 
Si3 C10 1.881(4) . ? 
Si3 C1 1.891(4) . ? 
Si4 O1 1.616(3) . ? 
Si4 C23 1.868(4) . ? 
Si4 C11 1.870(4) . ? 
Si4 C17 1.885(4) . ? 
Si5 O2 1.616(3) . ? 
Si5 C29 1.877(4) . ? 
Si5 C35 1.879(4) . ? 
Si5 C41 1.885(4) . ? 
O3 C47 1.467(5) . ? 
O3 C50 1.468(4) . ? 
C11 C16 1.394(5) . ? 
C11 C12 1.398(5) . ? 
C12 C13 1.389(6) . ? 
C13 C14 1.383(6) . ? 
C14 C15 1.372(6) . ? 
C15 C16 1.384(6) . ? 
C17 C22 1.392(5) . ? 
C17 C18 1.404(5) . ? 
C18 C19 1.379(6) . ? 
C19 C20 1.385(6) . ? 
C20 C21 1.384(6) . ? 
C21 C22 1.384(5) . ? 
C23 C24 1.392(6) . ? 
C23 C28 1.409(5) . ? 
C24 C25 1.383(6) . ? 
C25 C26 1.382(6) . ? 
C26 C27 1.361(7) . ? 
C27 C28 1.391(6) . ? 
C29 C30 1.393(6) . ? 
C29 C34 1.397(5) . ? 
C30 C31 1.387(6) . ? 
C31 C32 1.379(7) . ? 
C32 C33 1.379(6) . ? 
C33 C34 1.388(5) . ? 
C35 C40 1.402(6) . ? 
C35 C36 1.409(6) . ? 
C36 C37 1.379(6) . ? 
C37 C38 1.380(6) . ? 
C38 C39 1.380(7) . ? 
C39 C40 1.388(6) . ? 
C41 C42 1.390(6) . ? 
C41 C46 1.400(6) . ? 
C42 C43 1.392(6) . ? 
C43 C44 1.378(7) . ? 
C44 C45 1.360(7) . ? 
C45 C46 1.386(6) . ? 
C47 C48 1.492(6) . ? 
C48 C49 1.522(6) . ? 
C49 C50 1.515(6) . ? 

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 Al O1 112.37(13) . . ? 
O2 Al O3 99.13(13) . . ? 
O1 Al O3 100.27(13) . . ? 
O2 Al C1 115.52(15) . . ? 
O1 Al C1 116.78(15) . . ? 
O3 Al C1 110.00(14) . . ? 
C2 Si1 C4 103.98(19) . . ? 
C2 Si1 C3 106.8(2) . . ? 
C4 Si1 C3 104.74(19) . . ? 
C2 Si1 C1 111.79(18) . . ? 
C4 Si1 C1 113.48(18) . . ? 
C3 Si1 C1 115.15(18) . . ? 
C5 Si2 C7 104.7(2) . . ? 
C5 Si2 C6 106.4(2) . . ? 
C7 Si2 C6 104.5(2) . . ? 
C5 Si2 C1 112.78(18) . . ? 
C7 Si2 C1 114.40(19) . . ? 
C6 Si2 C1 113.19(19) . . ? 
C9 Si3 C8 102.46(19) . . ? 
C9 Si3 C10 105.5(2) . . ? 
C8 Si3 C10 105.6(2) . . ? 
C9 Si3 C1 114.97(18) . . ? 
C8 Si3 C1 115.29(18) . . ? 
C10 Si3 C1 112.00(18) . . ? 
O1 Si4 C23 112.64(16) . . ? 
O1 Si4 C11 110.84(16) . . ? 
C23 Si4 C11 109.29(18) . . ? 
O1 Si4 C17 110.78(15) . . ? 
C23 Si4 C17 105.41(17) . . ? 
C11 Si4 C17 107.63(18) . . ? 
O2 Si5 C29 111.34(17) . . ? 
O2 Si5 C35 109.51(17) . . ? 
C29 Si5 C35 108.51(19) . . ? 
O2 Si5 C41 111.08(16) . . ? 
C29 Si5 C41 105.95(19) . . ? 
C35 Si5 C41 110.37(18) . . ? 
Si4 O1 Al 163.71(18) . . ? 
Si5 O2 Al 170.42(18) . . ? 
C47 O3 C50 105.5(3) . . ? 
C47 O3 Al 125.3(2) . . ? 
C50 O3 Al 127.6(2) . . ? 
Si3 C1 Si1 108.39(19) . . ? 
Si3 C1 Si2 109.61(18) . . ? 
Si1 C1 Si2 110.84(19) . . ? 
Si3 C1 Al 107.22(18) . . ? 
Si1 C1 Al 109.29(18) . . ? 
Si2 C1 Al 111.38(19) . . ? 
C16 C11 C12 116.8(4) . . ? 
C16 C11 Si4 122.6(3) . . ? 
C12 C11 Si4 120.5(3) . . ? 
C13 C12 C11 121.6(4) . . ? 
C14 C13 C12 119.9(4) . . ? 
C15 C14 C13 119.4(4) . . ? 
C14 C15 C16 120.7(4) . . ? 
C15 C16 C11 121.5(4) . . ? 
C22 C17 C18 116.6(4) . . ? 
C22 C17 Si4 122.2(3) . . ? 
C18 C17 Si4 121.2(3) . . ? 
C19 C18 C17 121.3(4) . . ? 
C18 C19 C20 120.7(4) . . ? 
C21 C20 C19 119.3(4) . . ? 
C22 C21 C20 119.6(4) . . ? 
C21 C22 C17 122.5(4) . . ? 
C24 C23 C28 116.6(4) . . ? 
C24 C23 Si4 122.3(3) . . ? 
C28 C23 Si4 120.6(3) . . ? 
C25 C24 C23 122.0(4) . . ? 
C26 C25 C24 119.9(5) . . ? 
C27 C26 C25 119.9(4) . . ? 
C26 C27 C28 120.5(4) . . ? 
C27 C28 C23 121.1(4) . . ? 
C30 C29 C34 117.0(4) . . ? 
C30 C29 Si5 120.2(3) . . ? 
C34 C29 Si5 122.7(3) . . ? 
C31 C30 C29 121.9(4) . . ? 
C32 C31 C30 119.7(4) . . ? 
C31 C32 C33 119.9(4) . . ? 
C32 C33 C34 120.1(4) . . ? 
C33 C34 C29 121.4(4) . . ? 
C40 C35 C36 115.7(4) . . ? 
C40 C35 Si5 121.0(3) . . ? 
C36 C35 Si5 123.2(3) . . ? 
C37 C36 C35 122.7(4) . . ? 
C36 C37 C38 119.9(4) . . ? 
C37 C38 C39 119.4(5) . . ? 
C38 C39 C40 120.5(5) . . ? 
C39 C40 C35 121.8(4) . . ? 
C42 C41 C46 116.9(4) . . ? 
C42 C41 Si5 118.8(3) . . ? 
C46 C41 Si5 124.2(4) . . ? 
C41 C42 C43 121.8(5) . . ? 
C44 C43 C42 119.9(5) . . ? 
C45 C44 C43 119.2(5) . . ? 
C44 C45 C46 121.5(5) . . ? 
C45 C46 C41 120.7(5) . . ? 
O3 C47 C48 103.5(3) . . ? 
C47 C48 C49 104.1(4) . . ? 
C50 C49 C48 105.1(3) . . ? 
O3 C50 C49 106.2(3) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
C23 Si4 O1 Al -139.8(6) . . . . ? 
C11 Si4 O1 Al -17.0(7) . . . . ? 
C17 Si4 O1 Al 102.4(6) . . . . ? 
O2 Al O1 Si4 77.6(7) . . . . ? 
O3 Al O1 Si4 -26.9(7) . . . . ? 
C1 Al O1 Si4 -145.6(6) . . . . ? 
C29 Si5 O2 Al 18.4(12) . . . . ? 
C35 Si5 O2 Al -101.6(11) . . . . ? 
C41 Si5 O2 Al 136.2(11) . . . . ? 
O1 Al O2 Si5 -6.2(12) . . . . ? 
O3 Al O2 Si5 98.9(11) . . . . ? 
C1 Al O2 Si5 -143.6(11) . . . . ? 
O2 Al O3 C47 23.9(3) . . . . ? 
O1 Al O3 C47 138.8(3) . . . . ? 
C1 Al O3 C47 -97.6(3) . . . . ? 
O2 Al O3 C50 -139.3(3) . . . . ? 
O1 Al O3 C50 -24.4(3) . . . . ? 
C1 Al O3 C50 99.2(3) . . . . ? 
C9 Si3 C1 Si1 154.99(19) . . . . ? 
C8 Si3 C1 Si1 36.1(3) . . . . ? 
C10 Si3 C1 Si1 -84.6(2) . . . . ? 
C9 Si3 C1 Si2 33.9(3) . . . . ? 
C8 Si3 C1 Si2 -85.0(2) . . . . ? 
C10 Si3 C1 Si2 154.3(2) . . . . ? 
C9 Si3 C1 Al -87.1(2) . . . . ? 
C8 Si3 C1 Al 153.96(18) . . . . ? 
C10 Si3 C1 Al 33.2(2) . . . . ? 
C2 Si1 C1 Si3 45.9(2) . . . . ? 
C4 Si1 C1 Si3 163.12(18) . . . . ? 
C3 Si1 C1 Si3 -76.2(2) . . . . ? 
C2 Si1 C1 Si2 166.24(18) . . . . ? 
C4 Si1 C1 Si2 -76.5(2) . . . . ? 
C3 Si1 C1 Si2 44.1(3) . . . . ? 
C2 Si1 C1 Al -70.6(2) . . . . ? 
C4 Si1 C1 Al 46.6(2) . . . . ? 
C3 Si1 C1 Al 167.27(19) . . . . ? 
C5 Si2 C1 Si3 165.8(2) . . . . ? 
C7 Si2 C1 Si3 46.4(3) . . . . ? 
C6 Si2 C1 Si3 -73.3(2) . . . . ? 
C5 Si2 C1 Si1 46.2(3) . . . . ? 
C7 Si2 C1 Si1 -73.2(2) . . . . ? 
C6 Si2 C1 Si1 167.1(2) . . . . ? 
C5 Si2 C1 Al -75.7(2) . . . . ? 
C7 Si2 C1 Al 164.8(2) . . . . ? 
C6 Si2 C1 Al 45.2(3) . . . . ? 
O2 Al C1 Si3 47.2(2) . . . . ? 
O1 Al C1 Si3 -88.30(19) . . . . ? 
O3 Al C1 Si3 158.36(15) . . . . ? 
O2 Al C1 Si1 164.49(16) . . . . ? 
O1 Al C1 Si1 29.0(2) . . . . ? 
O3 Al C1 Si1 -84.4(2) . . . . ? 
O2 Al C1 Si2 -72.7(2) . . . . ? 
O1 Al C1 Si2 151.79(16) . . . . ? 
O3 Al C1 Si2 38.4(2) . . . . ? 
O1 Si4 C11 C16 156.6(3) . . . . ? 
C23 Si4 C11 C16 -78.7(4) . . . . ? 
C17 Si4 C11 C16 35.3(4) . . . . ? 
O1 Si4 C11 C12 -23.0(4) . . . . ? 
C23 Si4 C11 C12 101.8(3) . . . . ? 
C17 Si4 C11 C12 -144.2(3) . . . . ? 
C16 C11 C12 C13 -2.7(6) . . . . ? 
Si4 C11 C12 C13 176.9(3) . . . . ? 
C11 C12 C13 C14 1.4(7) . . . . ? 
C12 C13 C14 C15 0.4(7) . . . . ? 
C13 C14 C15 C16 -0.8(7) . . . . ? 
C14 C15 C16 C11 -0.6(7) . . . . ? 
C12 C11 C16 C15 2.3(6) . . . . ? 
Si4 C11 C16 C15 -177.3(3) . . . . ? 
O1 Si4 C17 C22 -91.4(3) . . . . ? 
C23 Si4 C17 C22 146.5(3) . . . . ? 
C11 Si4 C17 C22 29.9(4) . . . . ? 
O1 Si4 C17 C18 86.4(3) . . . . ? 
C23 Si4 C17 C18 -35.7(4) . . . . ? 
C11 Si4 C17 C18 -152.3(3) . . . . ? 
C22 C17 C18 C19 2.5(6) . . . . ? 
Si4 C17 C18 C19 -175.4(3) . . . . ? 
C17 C18 C19 C20 -2.4(6) . . . . ? 
C18 C19 C20 C21 1.1(6) . . . . ? 
C19 C20 C21 C22 0.1(6) . . . . ? 
C20 C21 C22 C17 0.0(6) . . . . ? 
C18 C17 C22 C21 -1.3(6) . . . . ? 
Si4 C17 C22 C21 176.6(3) . . . . ? 
O1 Si4 C23 C24 -40.1(4) . . . . ? 
C11 Si4 C23 C24 -163.8(3) . . . . ? 
C17 Si4 C23 C24 80.8(4) . . . . ? 
O1 Si4 C23 C28 148.2(3) . . . . ? 
C11 Si4 C23 C28 24.5(4) . . . . ? 
C17 Si4 C23 C28 -90.9(4) . . . . ? 
C28 C23 C24 C25 1.6(6) . . . . ? 
Si4 C23 C24 C25 -170.4(4) . . . . ? 
C23 C24 C25 C26 -2.0(7) . . . . ? 
C24 C25 C26 C27 1.1(8) . . . . ? 
C25 C26 C27 C28 0.2(8) . . . . ? 
C26 C27 C28 C23 -0.5(7) . . . . ? 
C24 C23 C28 C27 -0.3(6) . . . . ? 
Si4 C23 C28 C27 171.8(3) . . . . ? 
O2 Si5 C29 C30 -179.9(4) . . . . ? 
C35 Si5 C29 C30 -59.3(4) . . . . ? 
C41 Si5 C29 C30 59.2(4) . . . . ? 
O2 Si5 C29 C34 3.8(4) . . . . ? 
C35 Si5 C29 C34 124.4(4) . . . . ? 
C41 Si5 C29 C34 -117.0(4) . . . . ? 
C34 C29 C30 C31 0.1(7) . . . . ? 
Si5 C29 C30 C31 -176.3(4) . . . . ? 
C29 C30 C31 C32 -0.1(8) . . . . ? 
C30 C31 C32 C33 -0.7(7) . . . . ? 
C31 C32 C33 C34 1.4(7) . . . . ? 
C32 C33 C34 C29 -1.4(6) . . . . ? 
C30 C29 C34 C33 0.6(6) . . . . ? 
Si5 C29 C34 C33 177.0(3) . . . . ? 
O2 Si5 C35 C40 110.6(4) . . . . ? 
C29 Si5 C35 C40 -11.1(4) . . . . ? 
C41 Si5 C35 C40 -126.8(4) . . . . ? 
O2 Si5 C35 C36 -66.1(4) . . . . ? 
C29 Si5 C35 C36 172.1(3) . . . . ? 
C41 Si5 C35 C36 56.4(4) . . . . ? 
C40 C35 C36 C37 0.9(6) . . . . ? 
Si5 C35 C36 C37 177.9(4) . . . . ? 
C35 C36 C37 C38 -0.4(7) . . . . ? 
C36 C37 C38 C39 -0.3(8) . . . . ? 
C37 C38 C39 C40 0.5(8) . . . . ? 
C38 C39 C40 C35 0.1(8) . . . . ? 
C36 C35 C40 C39 -0.8(7) . . . . ? 
Si5 C35 C40 C39 -177.8(4) . . . . ? 
O2 Si5 C41 C42 -89.5(3) . . . . ? 
C29 Si5 C41 C42 31.5(4) . . . . ? 
C35 Si5 C41 C42 148.8(3) . . . . ? 
O2 Si5 C41 C46 86.2(4) . . . . ? 
C29 Si5 C41 C46 -152.8(3) . . . . ? 
C35 Si5 C41 C46 -35.5(4) . . . . ? 
C46 C41 C42 C43 0.4(6) . . . . ? 
Si5 C41 C42 C43 176.4(3) . . . . ? 
C41 C42 C43 C44 -1.2(7) . . . . ? 
C42 C43 C44 C45 1.5(7) . . . . ? 
C43 C44 C45 C46 -1.1(7) . . . . ? 
C44 C45 C46 C41 0.3(7) . . . . ? 
C42 C41 C46 C45 0.0(6) . . . . ? 
Si5 C41 C46 C45 -175.8(3) . . . . ? 
C50 O3 C47 C48 39.5(4) . . . . ? 
Al O3 C47 C48 -126.7(3) . . . . ? 
O3 C47 C48 C49 -36.5(4) . . . . ? 
C47 C48 C49 C50 20.1(5) . . . . ? 
C47 O3 C50 C49 -26.6(4) . . . . ? 
Al O3 C50 C49 139.2(3) . . . . ? 
C48 C49 C50 O3 3.6(4) . . . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              24.97 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.377 
_refine_diff_density_min   -0.401 
_refine_diff_density_rms    0.069 

data_jan199 

_database_code_CSD	189681


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
?
; 
_chemical_name_common             '[{(Me3Si)3C}AL(H)(OC6H3iPr2)2Li(thf)]' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C38 H70 Al Li O3 Si3' 
_chemical_formula_weight          693.13 

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' 
'Li'  'Li'  -0.0003   0.0001 
'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' 
'Si'  'Si'   0.0817   0.0704 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Pbca 

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

_cell_length_a                    19.071(4) 
_cell_length_b                    20.379(8) 
_cell_length_c                    22.142(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      8605(4) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       7 
_cell_measurement_theta_max       10 

_exptl_crystal_description        block 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.070 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3040 
_exptl_absorpt_coefficient_mu     0.162 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
?       
; 

_diffrn_ambient_temperature       173(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        \w--2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             5963 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0928 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          22.98 
_reflns_number_total              5963 
_reflns_number_gt                 3586 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Enraf-Nonius CAD4' 
_computing_cell_refinement        'Enraf-Nonius CAD4' 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'CAMERON (Watkin and Pearce,1993)' 
_computing_publication_material   SHELXL-93 

_refine_special_details 
; 
The molecule is disordered, with an alternative low occupancy aluminium 
site on the opposite side of the Li/O1/O2 plane. This is associated with a 
different orientation of the tsi group but sharing a common C1 atom 
position. This alternative tsi orientation is then further disordered 
with two sets of Si positions. Only the carbon atoms of the major occupancy 
tsi group were located. The hydride H atom for the major occupancy Al site 
was visible on a difference but not stable on refinement and was therefore 
fixed at the position from the map. 

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^)+(0.1131P)^2^+10.9539P] 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          5963 
_refine_ls_number_parameters      443 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.1380 
_refine_ls_R_factor_gt            0.0813 
_refine_ls_wR_factor_ref          0.2436 
_refine_ls_wR_factor_gt           0.2071 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.050 
_refine_ls_shift/su_max           0.001 
_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 
Al Al 0.90931(11) 0.20456(9) 0.62284(9) 0.0342(6) Uani 0.824(3) 1 d P . . 
H1 H 0.9781 0.2271 0.6027 0.040(18) Uiso 0.824(3) 1 d P . . 
Al1A Al 0.8549(4) 0.1885(3) 0.6405(3) 0.014(2) Uiso 0.176(3) 1 d P A . 
C1 C 0.9213(3) 0.1363(3) 0.6872(2) 0.0385(15) Uani 1 1 d . A . 
O1 O 0.85840(18) 0.27733(15) 0.63651(14) 0.0310(9) Uani 1 1 d . A 1 
O2 O 0.85500(18) 0.18915(16) 0.55723(14) 0.0315(9) Uani 1 1 d . A 1 
O3 O 0.7802(2) 0.3375(2) 0.51025(17) 0.0565(12) Uani 1 1 d . A 1 
C2 C 0.8548(3) 0.0166(3) 0.6200(3) 0.0336(16) Uani 0.824(3) 1 d P A 1 
H2C H 0.8335 0.0458 0.5900 0.050 Uiso 0.824(3) 1 calc PR A 1 
H2B H 0.8218 0.0095 0.6533 0.050 Uiso 0.824(3) 1 calc PR A 1 
H2A H 0.8660 -0.0256 0.6010 0.050 Uiso 0.824(3) 1 calc PR A 1 
C3 C 0.9785(4) -0.0081(3) 0.7013(3) 0.046(2) Uani 0.824(3) 1 d P A 1 
H3C H 0.9480 -0.0154 0.7363 0.068 Uiso 0.824(3) 1 calc PR A 1 
H3B H 1.0243 0.0078 0.7150 0.068 Uiso 0.824(3) 1 calc PR A 1 
H3A H 0.9846 -0.0494 0.6792 0.068 Uiso 0.824(3) 1 calc PR A 1 
C4 C 0.9951(3) 0.0608(3) 0.5811(3) 0.0323(16) Uani 0.824(3) 1 d P A 1 
H4C H 1.0407 0.0791 0.5926 0.048 Uiso 0.824(3) 1 calc PR A 1 
H4B H 0.9729 0.0893 0.5510 0.048 Uiso 0.824(3) 1 calc PR A 1 
H4A H 1.0019 0.0169 0.5638 0.048 Uiso 0.824(3) 1 calc PR A 1 
C5 C 0.9984(4) 0.2547(3) 0.7474(3) 0.0422(18) Uani 0.824(3) 1 d P A 1 
H5C H 1.0016 0.2788 0.7092 0.063 Uiso 0.824(3) 1 calc PR A 1 
H5B H 1.0388 0.2655 0.7729 0.063 Uiso 0.824(3) 1 calc PR A 1 
H5A H 0.9551 0.2670 0.7684 0.063 Uiso 0.824(3) 1 calc PR A 1 
C6 C 1.0068(5) 0.1222(4) 0.8084(3) 0.067(3) Uani 0.824(3) 1 d P A 1 
H6C H 1.0452 0.1424 0.8312 0.101 Uiso 0.824(3) 1 calc PR A 1 
H6B H 1.0168 0.0756 0.8021 0.101 Uiso 0.824(3) 1 calc PR A 1 
H6A H 0.9630 0.1269 0.8311 0.101 Uiso 0.824(3) 1 calc PR A 1 
C7 C 1.0841(4) 0.1487(4) 0.6941(4) 0.070(3) Uani 0.824(3) 1 d P A 1 
H7C H 1.1223 0.1641 0.7201 0.105 Uiso 0.824(3) 1 calc PR A 1 
H7B H 1.0859 0.1721 0.6554 0.105 Uiso 0.824(3) 1 calc PR A 1 
H7A H 1.0893 0.1015 0.6870 0.105 Uiso 0.824(3) 1 calc PR A 1 
C8 C 0.8400(4) 0.1987(4) 0.7962(3) 0.047(2) Uani 0.824(3) 1 d P A 1 
H8C H 0.8792 0.1937 0.8245 0.071 Uiso 0.824(3) 1 calc PR A 1 
H8B H 0.7957 0.1981 0.8186 0.071 Uiso 0.824(3) 1 calc PR A 1 
H8A H 0.8445 0.2406 0.7747 0.071 Uiso 0.824(3) 1 calc PR A 1 
C9 C 0.8351(5) 0.0528(4) 0.7820(3) 0.061(2) Uani 0.824(3) 1 d P A 1 
H9C H 0.7908 0.0518 0.8043 0.091 Uiso 0.824(3) 1 calc PR A 1 
H9B H 0.8743 0.0500 0.8106 0.091 Uiso 0.824(3) 1 calc PR A 1 
H9A H 0.8370 0.0155 0.7541 0.091 Uiso 0.824(3) 1 calc PR A 1 
C10 C 0.7565(4) 0.1303(4) 0.6978(4) 0.053(2) Uani 0.824(3) 1 d P A 1 
H10C H 0.7175 0.1289 0.7266 0.079 Uiso 0.824(3) 1 calc PR A 1 
H10B H 0.7538 0.0922 0.6709 0.079 Uiso 0.824(3) 1 calc PR A 1 
H10A H 0.7535 0.1707 0.6739 0.079 Uiso 0.824(3) 1 calc PR A 1 
C11 C 0.8551(3) 0.3394(2) 0.6597(2) 0.0309(13) Uani 1 1 d . A 1 
C12 C 0.7985(3) 0.3561(3) 0.6977(2) 0.0349(14) Uani 1 1 d . A 1 
C13 C 0.7946(3) 0.4199(3) 0.7197(3) 0.0442(15) Uani 1 1 d . A 1 
H13 H 0.7571 0.4315 0.7458 0.053 Uiso 1 1 calc R A 1 
C14 C 0.8437(4) 0.4666(3) 0.7045(3) 0.0531(17) Uani 1 1 d . A 1 
H14 H 0.8403 0.5098 0.7204 0.064 Uiso 1 1 calc R A 1 
C15 C 0.8975(3) 0.4503(3) 0.6662(3) 0.0476(16) Uani 1 1 d . A 1 
H15 H 0.9310 0.4828 0.6554 0.057 Uiso 1 1 calc R A 1 
C16 C 0.9044(3) 0.3873(3) 0.6427(2) 0.0373(14) Uani 1 1 d . A 1 
C17 C 0.7408(3) 0.3075(3) 0.7129(2) 0.0417(15) Uani 1 1 d . A 1 
H17 H 0.7627 0.2629 0.7135 0.050 Uiso 1 1 calc R A 1 
C18 C 0.7072(4) 0.3182(3) 0.7748(3) 0.064(2) Uani 1 1 d . A 1 
H18C H 0.6727 0.2836 0.7824 0.095 Uiso 1 1 calc R A 1 
H18B H 0.6839 0.3611 0.7756 0.095 Uiso 1 1 calc R A 1 
H18A H 0.7436 0.3169 0.8061 0.095 Uiso 1 1 calc R A 1 
C19 C 0.6846(3) 0.3067(3) 0.6636(3) 0.0598(19) Uani 1 1 d . A 1 
H19C H 0.6601 0.3490 0.6630 0.090 Uiso 1 1 calc R A 1 
H19B H 0.6509 0.2716 0.6719 0.090 Uiso 1 1 calc R A 1 
H19A H 0.7067 0.2991 0.6243 0.090 Uiso 1 1 calc R A 1 
C20 C 0.9637(3) 0.3748(3) 0.5982(3) 0.0512(17) Uani 1 1 d . A 1 
H20 H 0.9626 0.3272 0.5871 0.061 Uiso 1 1 calc R A 1 
C21 C 1.0355(4) 0.3893(4) 0.6261(4) 0.078(2) Uani 1 1 d . A 1 
H21C H 1.0424 0.3616 0.6617 0.118 Uiso 1 1 calc R A 1 
H21B H 1.0378 0.4356 0.6379 0.118 Uiso 1 1 calc R A 1 
H21A H 1.0723 0.3800 0.5964 0.118 Uiso 1 1 calc R A 1 
C22 C 0.9541(4) 0.4142(3) 0.5405(3) 0.066(2) Uani 1 1 d . A 1 
H22C H 0.9535 0.4611 0.5502 0.099 Uiso 1 1 calc R A 1 
H22B H 0.9097 0.4020 0.5214 0.099 Uiso 1 1 calc R A 1 
H22A H 0.9929 0.4050 0.5128 0.099 Uiso 1 1 calc R A 1 
C23 C 0.8422(3) 0.1553(2) 0.5042(2) 0.0336(13) Uani 1 1 d . A 1 
C24 C 0.7756(3) 0.1297(3) 0.4937(2) 0.0396(15) Uani 1 1 d . A 1 
C25 C 0.7639(4) 0.0972(3) 0.4394(3) 0.0549(19) Uani 1 1 d . A 1 
H25 H 0.7188 0.0795 0.4314 0.066 Uiso 1 1 calc R A 1 
C26 C 0.8160(5) 0.0901(3) 0.3970(3) 0.068(2) Uani 1 1 d . A 1 
H26 H 0.8074 0.0664 0.3608 0.081 Uiso 1 1 calc R A 1 
C27 C 0.8801(4) 0.1174(3) 0.4072(3) 0.0562(18) Uani 1 1 d . A 1 
H27 H 0.9155 0.1137 0.3772 0.067 Uiso 1 1 calc R A 1 
C28 C 0.8950(3) 0.1507(3) 0.4606(2) 0.0390(14) Uani 1 1 d . A 1 
C29 C 0.7162(3) 0.1391(3) 0.5380(3) 0.0515(17) Uani 1 1 d . A 1 
H29 H 0.7375 0.1532 0.5772 0.062 Uiso 1 1 calc R A 1 
C30 C 0.6668(4) 0.1939(3) 0.5177(4) 0.073(2) Uani 1 1 d . A 1 
H30C H 0.6466 0.1826 0.4783 0.109 Uiso 1 1 calc R A 1 
H30B H 0.6930 0.2351 0.5144 0.109 Uiso 1 1 calc R A 1 
H30A H 0.6291 0.1990 0.5474 0.109 Uiso 1 1 calc R A 1 
C31 C 0.6733(4) 0.0774(3) 0.5506(4) 0.069(2) Uani 1 1 d . A 1 
H31C H 0.7035 0.0438 0.5686 0.103 Uiso 1 1 calc R A 1 
H31B H 0.6536 0.0609 0.5127 0.103 Uiso 1 1 calc R A 1 
H31A H 0.6351 0.0880 0.5786 0.103 Uiso 1 1 calc R A 1 
C32 C 0.9650(3) 0.1849(3) 0.4684(3) 0.0444(15) Uani 1 1 d . A 1 
H32 H 0.9767 0.1836 0.5124 0.053 Uiso 1 1 calc R A 1 
C33 C 0.9588(4) 0.2569(3) 0.4507(3) 0.0602(19) Uani 1 1 d . A 1 
H33C H 0.9238 0.2784 0.4764 0.090 Uiso 1 1 calc R A 1 
H33A H 0.9443 0.2602 0.4083 0.090 Uiso 1 1 calc R A 1 
H1A H 1.0043 0.2785 0.4559 0.090 Uiso 1 1 calc R A 1 
C34 C 1.0268(4) 0.1536(3) 0.4344(3) 0.063(2) Uani 1 1 d . A 1 
H34C H 1.0170 0.1536 0.3910 0.094 Uiso 1 1 calc R A 1 
H34B H 1.0333 0.1084 0.4484 0.094 Uiso 1 1 calc R A 1 
H34A H 1.0696 0.1789 0.4423 0.094 Uiso 1 1 calc R A 1 
C35 C 0.7753(4) 0.3324(4) 0.4450(3) 0.075(2) Uani 1 1 d . A 1 
H35B H 0.7632 0.2871 0.4326 0.090 Uiso 1 1 calc R A 1 
H35A H 0.8200 0.3452 0.4256 0.090 Uiso 1 1 calc R A 1 
C36 C 0.7193(6) 0.3781(6) 0.4290(4) 0.141(5) Uani 1 1 d . A 1 
H36B H 0.7328 0.4036 0.3928 0.170 Uiso 1 1 calc R A 1 
H36A H 0.6758 0.3536 0.4196 0.170 Uiso 1 1 calc R A 1 
C37 C 0.7073(6) 0.4215(5) 0.4787(4) 0.105(3) Uani 1 1 d . A 1 
H37B H 0.7217 0.4666 0.4678 0.127 Uiso 1 1 calc R A 1 
H37A H 0.6568 0.4221 0.4892 0.127 Uiso 1 1 calc R A 1 
C38 C 0.7472(5) 0.3986(4) 0.5281(4) 0.083(3) Uani 1 1 d . A 1 
H38B H 0.7165 0.3914 0.5635 0.100 Uiso 1 1 calc R A 1 
H38A H 0.7833 0.4314 0.5392 0.100 Uiso 1 1 calc R A 1 
Li Li 0.8143(7) 0.2737(5) 0.5606(5) 0.066(4) Uani 1 1 d . A 1 
Si1 Si 0.93723(10) 0.05491(8) 0.64989(8) 0.0396(5) Uani 0.824(3) 1 d P A 1 
Si2 Si 0.99766(13) 0.16498(10) 0.73188(11) 0.0516(7) Uani 0.824(3) 1 d P A 1 
Si3 Si 0.84122(12) 0.12872(10) 0.73970(9) 0.0471(7) Uani 0.824(3) 1 d P A 1 
Si1A Si 0.93723(10) 0.05491(8) 0.64989(8) 0.0396(5) Uani 0.098(3) 1 d P A 2 
Si2A Si 1.0156(7) 0.1862(6) 0.6888(6) 0.017(4) Uiso 0.098(3) 1 d P A 2 
Si3A Si 0.8914(7) 0.1310(6) 0.7664(5) 0.011(4) Uiso 0.098(3) 1 d P A 2 
Si1B Si 0.8895(11) 0.0538(10) 0.6985(9) 0.036(6) Uiso 0.078(3) 1 d P A 3 
Si2B Si 1.0161(10) 0.1208(9) 0.6351(9) 0.034(6) Uiso 0.078(3) 1 d P A 3 
Si3B Si 0.9483(13) 0.1813(10) 0.7561(10) 0.040(6) Uiso 0.078(3) 1 d P A 3 

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 0.0364(13) 0.0317(11) 0.0344(11) -0.0060(9) -0.0043(10) 0.0022(10) 
C1 0.055(4) 0.031(3) 0.030(3) -0.002(2) -0.005(3) 0.004(3) 
O1 0.037(2) 0.0246(19) 0.031(2) -0.0060(16) -0.0015(17) -0.0011(16) 
O2 0.035(2) 0.033(2) 0.0262(19) -0.0061(16) -0.0027(17) 0.0006(17) 
O3 0.080(3) 0.049(3) 0.041(2) -0.001(2) -0.011(2) 0.023(2) 
C2 0.049(4) 0.025(3) 0.028(3) -0.007(3) -0.006(3) -0.009(3) 
C3 0.073(6) 0.023(4) 0.040(4) -0.003(3) -0.023(4) 0.014(4) 
C4 0.037(4) 0.025(3) 0.035(4) -0.006(3) 0.002(3) 0.002(3) 
C5 0.055(4) 0.032(4) 0.040(4) -0.011(3) -0.026(4) -0.004(4) 
C6 0.106(7) 0.050(5) 0.046(5) -0.011(4) -0.044(5) 0.027(5) 
C7 0.035(5) 0.074(6) 0.102(7) -0.025(5) -0.020(5) 0.003(4) 
C8 0.069(5) 0.055(5) 0.019(3) -0.011(3) -0.010(4) 0.023(4) 
C9 0.084(6) 0.050(5) 0.049(5) -0.006(4) 0.023(5) -0.023(5) 
C10 0.052(5) 0.050(5) 0.057(5) -0.014(4) 0.016(4) -0.006(4) 
C11 0.036(3) 0.024(3) 0.032(3) -0.007(2) -0.007(3) 0.003(3) 
C12 0.038(3) 0.031(3) 0.036(3) -0.008(3) -0.005(3) 0.002(3) 
C13 0.045(4) 0.043(4) 0.045(4) -0.010(3) 0.000(3) 0.010(3) 
C14 0.062(5) 0.030(3) 0.067(4) -0.015(3) -0.006(4) 0.008(3) 
C15 0.051(4) 0.031(3) 0.061(4) -0.004(3) -0.007(3) -0.005(3) 
C16 0.037(3) 0.032(3) 0.042(3) -0.008(3) -0.004(3) 0.000(3) 
C17 0.039(3) 0.044(4) 0.043(3) -0.009(3) 0.002(3) 0.005(3) 
C18 0.062(5) 0.065(5) 0.063(4) -0.008(4) 0.019(4) -0.006(4) 
C19 0.045(4) 0.070(5) 0.065(4) -0.014(4) 0.000(4) -0.003(4) 
C20 0.048(4) 0.034(3) 0.072(4) -0.004(3) 0.010(3) -0.010(3) 
C21 0.048(4) 0.094(6) 0.093(6) 0.017(5) 0.008(4) -0.001(4) 
C22 0.083(5) 0.056(4) 0.059(5) 0.000(4) 0.014(4) -0.013(4) 
C23 0.047(4) 0.027(3) 0.027(3) -0.006(2) -0.010(3) 0.008(3) 
C24 0.047(4) 0.034(3) 0.038(3) -0.005(3) -0.017(3) 0.006(3) 
C25 0.068(5) 0.046(4) 0.051(4) -0.012(3) -0.032(4) 0.000(3) 
C26 0.096(6) 0.066(5) 0.042(4) -0.024(4) -0.016(4) 0.007(5) 
C27 0.077(5) 0.056(4) 0.035(4) -0.008(3) -0.004(3) 0.009(4) 
C28 0.056(4) 0.037(3) 0.025(3) -0.002(3) -0.004(3) 0.013(3) 
C29 0.045(4) 0.050(4) 0.059(4) -0.010(3) -0.017(3) -0.005(3) 
C30 0.054(4) 0.052(4) 0.112(6) -0.016(4) -0.011(4) 0.004(4) 
C31 0.057(5) 0.055(4) 0.094(6) -0.003(4) -0.007(4) -0.007(4) 
C32 0.051(4) 0.052(4) 0.030(3) 0.004(3) 0.005(3) 0.011(3) 
C33 0.064(5) 0.048(4) 0.069(5) 0.011(3) 0.009(4) 0.006(3) 
C34 0.063(5) 0.062(4) 0.063(5) -0.002(4) 0.015(4) 0.019(4) 
C35 0.093(6) 0.089(6) 0.044(4) 0.010(4) -0.010(4) 0.022(5) 
C36 0.137(10) 0.229(14) 0.059(6) 0.023(7) -0.021(6) 0.096(10) 
C37 0.131(8) 0.091(7) 0.094(7) -0.002(6) -0.024(6) 0.046(6) 
C38 0.117(7) 0.057(5) 0.076(5) -0.001(4) -0.012(5) 0.045(5) 
Li 0.102(10) 0.049(7) 0.046(6) -0.014(5) -0.023(6) 0.037(7) 
Si1 0.0507(12) 0.0303(9) 0.0378(10) -0.0025(8) -0.0054(9) 0.0031(9) 
Si2 0.0543(15) 0.0432(13) 0.0575(16) -0.0074(11) -0.0268(13) 0.0029(11) 
Si3 0.0614(16) 0.0401(12) 0.0397(12) -0.0007(9) 0.0056(11) -0.0015(11) 
Si1A 0.0507(12) 0.0303(9) 0.0378(10) -0.0025(8) -0.0054(9) 0.0031(9) 

_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 Al1A 1.157(8) . ? 
Al O1 1.798(4) . ? 
Al O2 1.811(4) . ? 
Al C1 2.005(6) . ? 
Al Si2A 2.527(13) . ? 
Al Si2B 2.67(2) . ? 
Al Li 2.677(11) . ? 
Al1A O1 1.813(8) . ? 
Al1A O2 1.844(7) . ? 
Al1A C1 1.952(9) . ? 
Al1A Si3 2.525(7) . ? 
Al1A Li 2.596(13) . ? 
C1 Si1B 1.80(2) . ? 
C1 Si3A 1.846(13) . ? 
C1 Si3B 1.85(2) . ? 
C1 Si2 1.855(6) . ? 
C1 Si1 1.877(5) . ? 
C1 Si3 1.925(6) . ? 
C1 Si2A 2.066(14) . ? 
C1 Si2B 2.17(2) . ? 
O1 C11 1.367(6) . ? 
O1 Li 1.880(11) . ? 
O2 C23 1.383(6) . ? 
O2 Li 1.891(11) . ? 
O3 C38 1.451(8) . ? 
O3 C35 1.452(7) . ? 
O3 Li 1.832(11) . ? 
C2 Si1 1.876(6) . ? 
C3 Si1 1.887(6) . ? 
C4 Si1 1.886(6) . ? 
C5 Si2 1.860(6) . ? 
C6 Si2 1.913(8) . ? 
C7 Si2 1.879(8) . ? 
C8 Si3 1.898(7) . ? 
C9 Si3 1.814(8) . ? 
C10 Si3 1.864(8) . ? 
C11 C16 1.406(7) . ? 
C11 C12 1.410(7) . ? 
C11 Li 2.685(11) . ? 
C12 C13 1.390(7) . ? 
C12 C17 1.519(8) . ? 
C13 C14 1.377(8) . ? 
C14 C15 1.373(8) . ? 
C15 C16 1.392(8) . ? 
C16 C20 1.522(8) . ? 
C17 C18 1.529(8) . ? 
C17 C19 1.529(8) . ? 
C20 C22 1.520(9) . ? 
C20 C21 1.530(9) . ? 
C23 C24 1.394(8) . ? 
C23 C28 1.397(8) . ? 
C23 Li 2.769(11) . ? 
C24 C25 1.390(8) . ? 
C24 C29 1.510(8) . ? 
C25 C26 1.375(10) . ? 
C26 C27 1.362(10) . ? 
C27 C28 1.393(8) . ? 
C28 C32 1.516(8) . ? 
C29 C31 1.527(9) . ? 
C29 C30 1.528(9) . ? 
C32 C33 1.524(8) . ? 
C32 C34 1.537(8) . ? 
C35 C36 1.461(11) . ? 
C36 C37 1.429(12) . ? 
C37 C38 1.413(10) . ? 

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 
Al1A Al O1 72.0(4) . . ? 
Al1A Al O2 73.1(4) . . ? 
O1 Al O2 88.24(17) . . ? 
Al1A Al C1 70.5(4) . . ? 
O1 Al C1 120.9(2) . . ? 
O2 Al C1 121.0(2) . . ? 
Al1A Al Si2A 118.9(5) . . ? 
O1 Al Si2A 117.3(3) . . ? 
O2 Al Si2A 153.7(3) . . ? 
C1 Al Si2A 52.7(4) . . ? 
Al1A Al Si2B 118.0(6) . . ? 
O1 Al Si2B 157.2(4) . . ? 
O2 Al Si2B 114.0(4) . . ? 
C1 Al Si2B 53.0(4) . . ? 
Si2A Al Si2B 40.1(5) . . ? 
Al1A Al Li 73.4(5) . . ? 
O1 Al Li 44.5(2) . . ? 
O2 Al Li 44.9(2) . . ? 
C1 Al Li 143.9(4) . . ? 
Si2A Al Li 156.7(4) . . ? 
Si2B Al Li 154.8(5) . . ? 
Al Al1A O1 70.6(4) . . ? 
Al Al1A O2 70.0(4) . . ? 
O1 Al1A O2 86.8(3) . . ? 
Al Al1A C1 75.6(4) . . ? 
O1 Al1A C1 123.1(4) . . ? 
O2 Al1A C1 122.2(4) . . ? 
Al Al1A Si3 121.5(5) . . ? 
O1 Al1A Si3 121.9(4) . . ? 
O2 Al1A Si3 150.8(4) . . ? 
C1 Al1A Si3 48.9(2) . . ? 
Al Al1A Li 81.3(5) . . ? 
O1 Al1A Li 46.4(3) . . ? 
O2 Al1A Li 46.7(3) . . ? 
C1 Al1A Li 156.8(5) . . ? 
Si3 Al1A Li 152.2(4) . . ? 
Si1B C1 Si3A 73.2(8) . . ? 
Si1B C1 Si3B 116.1(10) . . ? 
Si3A C1 Si3B 48.2(8) . . ? 
Si1B C1 Si2 118.9(7) . . ? 
Si3A C1 Si2 75.8(5) . . ? 
Si3B C1 Si2 35.6(7) . . ? 
Si1B C1 Si1 45.0(6) . . ? 
Si3A C1 Si1 114.6(5) . . ? 
Si3B C1 Si1 139.0(8) . . ? 
Si2 C1 Si1 112.7(3) . . ? 
Si1B C1 Si3 64.9(7) . . ? 
Si3A C1 Si3 34.6(4) . . ? 
Si3B C1 Si3 76.3(8) . . ? 
Si2 C1 Si3 109.0(3) . . ? 
Si1 C1 Si3 108.9(3) . . ? 
Si1B C1 Al1A 111.3(7) . . ? 
Si3A C1 Al1A 109.5(5) . . ? 
Si3B C1 Al1A 110.3(8) . . ? 
Si2 C1 Al1A 128.3(4) . . ? 
Si1 C1 Al1A 110.7(3) . . ? 
Si3 C1 Al1A 81.3(3) . . ? 
Si1B C1 Al 135.0(7) . . ? 
Si3A C1 Al 132.8(5) . . ? 
Si3B C1 Al 105.9(7) . . ? 
Si2 C1 Al 104.5(3) . . ? 
Si1 C1 Al 108.6(3) . . ? 
Si3 C1 Al 113.2(3) . . ? 
Al1A C1 Al 34.0(2) . . ? 
Si1B C1 Si2A 138.5(8) . . ? 
Si3A C1 Si2A 106.3(6) . . ? 
Si3B C1 Si2A 60.0(8) . . ? 
Si2 C1 Si2A 32.0(4) . . ? 
Si1 C1 Si2A 107.6(5) . . ? 
Si3 C1 Si2A 136.0(5) . . ? 
Al1A C1 Si2A 107.8(5) . . ? 
Al C1 Si2A 76.7(4) . . ? 
Si1B C1 Si2B 102.6(8) . . ? 
Si3A C1 Si2B 139.0(7) . . ? 
Si3B C1 Si2B 106.2(10) . . ? 
Si2 C1 Si2B 71.1(6) . . ? 
Si1 C1 Si2B 60.1(5) . . ? 
Si3 C1 Si2B 166.2(6) . . ? 
Al1A C1 Si2B 109.8(6) . . ? 
Al C1 Si2B 79.5(5) . . ? 
Si2A C1 Si2B 49.9(6) . . ? 
C11 O1 Al 148.4(3) . . ? 
C11 O1 Al1A 154.7(4) . . ? 
Al O1 Al1A 37.4(3) . . ? 
C11 O1 Li 110.6(4) . . ? 
Al O1 Li 93.4(3) . . ? 
Al1A O1 Li 89.3(4) . . ? 
C23 O2 Al 150.2(3) . . ? 
C23 O2 Al1A 147.6(4) . . ? 
Al O2 Al1A 36.9(3) . . ? 
C23 O2 Li 114.6(4) . . ? 
Al O2 Li 92.6(4) . . ? 
Al1A O2 Li 88.0(4) . . ? 
C38 O3 C35 107.8(5) . . ? 
C38 O3 Li 126.7(5) . . ? 
C35 O3 Li 125.3(5) . . ? 
O1 C11 C16 120.7(5) . . ? 
O1 C11 C12 118.9(5) . . ? 
C16 C11 C12 120.3(5) . . ? 
O1 C11 Li 41.0(3) . . ? 
C16 C11 Li 108.7(5) . . ? 
C12 C11 Li 112.7(5) . . ? 
C13 C12 C11 118.4(5) . . ? 
C13 C12 C17 119.6(5) . . ? 
C11 C12 C17 122.0(5) . . ? 
C14 C13 C12 121.6(6) . . ? 
C15 C14 C13 119.5(5) . . ? 
C14 C15 C16 121.6(6) . . ? 
C15 C16 C11 118.5(5) . . ? 
C15 C16 C20 117.8(5) . . ? 
C11 C16 C20 123.7(5) . . ? 
C12 C17 C18 114.1(5) . . ? 
C12 C17 C19 110.9(5) . . ? 
C18 C17 C19 110.3(5) . . ? 
C22 C20 C16 111.4(5) . . ? 
C22 C20 C21 110.2(6) . . ? 
C16 C20 C21 111.8(5) . . ? 
O2 C23 C24 119.3(5) . . ? 
O2 C23 C28 119.5(5) . . ? 
C24 C23 C28 121.1(5) . . ? 
O2 C23 Li 38.4(3) . . ? 
C24 C23 Li 103.1(5) . . ? 
C28 C23 Li 120.5(5) . . ? 
C25 C24 C23 117.9(6) . . ? 
C25 C24 C29 120.2(6) . . ? 
C23 C24 C29 121.8(5) . . ? 
C26 C25 C24 121.7(6) . . ? 
C27 C26 C25 119.5(6) . . ? 
C26 C27 C28 121.5(7) . . ? 
C27 C28 C23 118.2(6) . . ? 
C27 C28 C32 119.9(6) . . ? 
C23 C28 C32 121.7(5) . . ? 
C24 C29 C31 114.5(5) . . ? 
C24 C29 C30 111.3(6) . . ? 
C31 C29 C30 108.9(5) . . ? 
C28 C32 C33 110.2(5) . . ? 
C28 C32 C34 115.5(5) . . ? 
C33 C32 C34 109.5(5) . . ? 
O3 C35 C36 104.0(6) . . ? 
C37 C36 C35 109.0(7) . . ? 
C38 C37 C36 107.8(7) . . ? 
C37 C38 O3 107.8(6) . . ? 
O3 Li O1 132.4(6) . . ? 
O3 Li O2 140.1(6) . . ? 
O1 Li O2 83.6(4) . . ? 
O3 Li Al1A 174.2(7) . . ? 
O1 Li Al1A 44.3(3) . . ? 
O2 Li Al1A 45.2(3) . . ? 
O3 Li Al 158.0(8) . . ? 
O1 Li Al 42.1(2) . . ? 
O2 Li Al 42.5(2) . . ? 
Al1A Li Al 25.3(2) . . ? 
O3 Li C11 104.3(5) . . ? 
O1 Li C11 28.5(2) . . ? 
O2 Li C11 111.6(5) . . ? 
Al1A Li C11 72.0(3) . . ? 
Al Li C11 69.3(3) . . ? 
O3 Li C23 114.3(5) . . ? 
O1 Li C23 110.6(5) . . ? 
O2 Li C23 27.0(2) . . ? 
Al1A Li C23 70.6(3) . . ? 
Al Li C23 69.1(3) . . ? 
C11 Li C23 138.4(4) . . ? 
C2 Si1 C1 112.8(3) . . ? 
C2 Si1 C4 103.4(3) . . ? 
C1 Si1 C4 113.2(3) . . ? 
C2 Si1 C3 106.2(3) . . ? 
C1 Si1 C3 113.8(3) . . ? 
C4 Si1 C3 106.6(3) . . ? 
C1 Si2 C5 114.5(3) . . ? 
C1 Si2 C7 113.3(3) . . ? 
C5 Si2 C7 104.4(4) . . ? 
C1 Si2 C6 113.6(3) . . ? 
C5 Si2 C6 106.4(3) . . ? 
C7 Si2 C6 103.5(4) . . ? 
C9 Si3 C10 102.5(4) . . ? 
C9 Si3 C8 107.5(3) . . ? 
C10 Si3 C8 107.7(3) . . ? 
C9 Si3 C1 115.5(3) . . ? 
C10 Si3 C1 112.7(3) . . ? 
C8 Si3 C1 110.3(3) . . ? 
C9 Si3 Al1A 150.3(3) . . ? 
C10 Si3 Al1A 69.4(3) . . ? 
C8 Si3 Al1A 102.2(3) . . ? 
C1 Si3 Al1A 49.8(2) . . ? 
C1 Si2A Al 50.6(3) . . ? 
C1 Si2B Al 47.6(4) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              22.98 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.877 
_refine_diff_density_min   -0.312 
_refine_diff_density_rms    0.069