# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

X-Sun-Data-Type: ciffile
X-Sun-Data-Name: 153283.cif
X-Sun-Charset: iso-8859-1
X-Sun-Content-Lines: 722

data_alsi11m 
_database_code_CSD                  153283

_journal_coden_Cambridge   440

loop_
_publ_author_name
'Yurii K. Gun'ko'
'Roisin Reilly'
'Vadim G. Kessler'


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C77 H66 Al N O8 Si6' 
_chemical_formula_weight          1328.83 

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' 
'Si'  'Si'   0.0817   0.0704 
'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                    11.8800(9) 
_cell_length_b                    15.0636(12) 
_cell_length_c                    20.7172(17) 
_cell_angle_alpha                 93.716(2) 
_cell_angle_beta                  93.872(2) 
_cell_angle_gamma                 107.226(2) 
_cell_volume                      3519.1(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     999(I>10sigma(I)) 
_cell_measurement_theta_min       1.42 
_cell_measurement_theta_max       22.50 

_exptl_crystal_description        needle 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.55 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.254 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1392 
_exptl_absorpt_coefficient_mu     0.187 
_exptl_absorpt_correction_type    'not applied' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       295(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   SMART CCD 1K 
_diffrn_measurement_method        'Bruker SMART' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14160 
_diffrn_reflns_av_R_equivalents   0.0325 
_diffrn_reflns_av_sigmaI/netI     0.0856 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.42 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              9181 
_reflns_number_gt                 5292 
_reflns_threshold_expression      >2sigma(I) 

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

_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^)+(0.0651P)^2^+0.0000P] where 
P==(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9181 
_refine_ls_number_parameters      838 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1150 
_refine_ls_R_factor_gt            0.0540 
_refine_ls_wR_factor_ref          0.1284 
_refine_ls_wR_factor_gt           0.1125 
_refine_ls_goodness_of_fit_ref    0.925 
_refine_ls_restrained_S_all       0.925 
_refine_ls_shift/su_max           0.009 
_refine_ls_shift/su_mean          0.001 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Si1 Si 0.45709(10) 0.95417(8) 0.30880(6) 0.0440(3) Uani 1 1 d . . . 
Si2 Si 0.00391(10) 0.49314(8) 0.28162(6) 0.0443(3) Uani 1 1 d . . . 
Si3 Si 0.21415(10) 0.88162(8) 0.14391(6) 0.0455(3) Uani 1 1 d . . . 
Si4 Si 0.49767(10) 0.96722(8) 0.16553(6) 0.0446(3) Uani 1 1 d . . . 
Si5 Si 0.09292(10) 0.67019(8) 0.37751(6) 0.0430(3) Uani 1 1 d . . . 
Si6 Si 0.24566(10) 0.57468(8) 0.22446(6) 0.0439(3) Uani 1 1 d . . . 
Al1 Al 0.23673(11) 0.77563(8) 0.26470(6) 0.0395(3) Uani 1 1 d . . . 
O1 O 0.1371(2) 0.73756(17) 0.32183(13) 0.0472(7) Uani 1 1 d . . . 
O2 O 0.2628(2) 0.68314(16) 0.22147(13) 0.0465(7) Uani 1 1 d . . . 
O3 O 0.1701(2) 0.83543(16) 0.21034(12) 0.0436(7) Uani 1 1 d . . . 
O4 O 0.3664(2) 0.85190(17) 0.30228(13) 0.0512(8) Uani 1 1 d . . . 
O5 O 0.5286(2) 0.97633(17) 0.24377(13) 0.0496(7) Uani 1 1 d . . . 
O6 O 0.1069(2) 0.51698(18) 0.23279(13) 0.0520(8) Uani 1 1 d . . . 
O7 O 0.3582(2) 0.91474(18) 0.14685(13) 0.0520(8) Uani 1 1 d . . . 
O8 O 0.0379(2) 0.56129(17) 0.34788(13) 0.0520(8) Uani 1 1 d . . . 
C9 C 0.5706(4) 0.9679(3) 0.3780(2) 0.0451(11) Uani 1 1 d . . . 
C10 C -0.1323(4) 0.5061(3) 0.2393(2) 0.0516(12) Uani 1 1 d . . . 
C11 C 0.2078(4) 0.6719(3) 0.4434(2) 0.0462(11) Uani 1 1 d . . . 
C12 C -0.0200(3) 0.3724(3) 0.3025(2) 0.0467(11) Uani 1 1 d . . . 
C13 C 0.3779(4) 1.0431(3) 0.3210(2) 0.0478(11) Uani 1 1 d . . . 
C14 C -0.0247(4) 0.7065(3) 0.4172(2) 0.0522(12) Uani 1 1 d . . . 
C15 C 0.1641(4) 0.9870(3) 0.1337(2) 0.0488(11) Uani 1 1 d . . . 
C16 C 0.2847(4) 0.5246(3) 0.1475(2) 0.0494(12) Uani 1 1 d . . . 
C17 C 0.5380(4) 1.0863(3) 0.1387(2) 0.0514(12) Uani 1 1 d . . . 
C18 C 0.5808(4) 0.8947(3) 0.1274(2) 0.0509(12) Uani 1 1 d . . . 
C20 C 0.1527(4) 0.7956(3) 0.0724(2) 0.0535(12) Uani 1 1 d . . . 
C21 C 0.3399(4) 0.5572(3) 0.2949(2) 0.0503(12) Uani 1 1 d . . . 
C22 C 0.5499(5) 0.7995(3) 0.1341(2) 0.0765(16) Uani 1 1 d . . . 
H22A H 0.4850 0.7722 0.1566 0.092 Uiso 1 1 calc R . . 
C23 C 0.2616(4) 1.0186(3) 0.3381(2) 0.0608(13) Uani 1 1 d . . . 
H23A H 0.2226 0.9565 0.3431 0.073 Uiso 1 1 calc R . . 
C24 C 0.4306(4) 1.1364(3) 0.3145(2) 0.0618(14) Uani 1 1 d . . . 
H24A H 0.5085 1.1553 0.3038 0.074 Uiso 1 1 calc R . . 
C25 C -0.0252(5) 0.7985(4) 0.4218(3) 0.0802(16) Uani 1 1 d . . . 
H25A H 0.0311 0.8419 0.4016 0.096 Uiso 1 1 calc R . . 
C26 C 0.6783(5) 1.0329(4) 0.3840(3) 0.0852(17) Uani 1 1 d . . . 
H26A H 0.6993 1.0714 0.3506 0.102 Uiso 1 1 calc R . . 
C27 C 0.4911(5) 1.1070(4) 0.0808(3) 0.0788(16) Uani 1 1 d . . . 
H27A H 0.4409 1.0583 0.0530 0.095 Uiso 1 1 calc R . . 
C28 C 0.3222(4) 0.4718(3) 0.3228(2) 0.0629(14) Uani 1 1 d . . . 
H28A H 0.2592 0.4205 0.3060 0.076 Uiso 1 1 calc R . . 
C29 C 0.4349(5) 0.6298(4) 0.3232(3) 0.0748(16) Uani 1 1 d . . . 
H29A H 0.4500 0.6875 0.3062 0.090 Uiso 1 1 calc R . . 
C30 C 0.2250(5) 1.0727(3) 0.1658(2) 0.0714(15) Uani 1 1 d . . . 
H30A H 0.2919 1.0776 0.1935 0.086 Uiso 1 1 calc R . . 
C31 C 0.2574(6) 1.1758(5) 0.3401(3) 0.0882(19) Uani 1 1 d . . . 
H31A H 0.2172 1.2196 0.3463 0.106 Uiso 1 1 calc R . . 
C32 C 0.2031(5) 1.0844(4) 0.3477(2) 0.0800(17) Uani 1 1 d . . . 
H32A H 0.1260 1.0661 0.3596 0.096 Uiso 1 1 calc R . . 
C33 C -0.1401(5) 0.5259(3) 0.1756(3) 0.0739(15) Uani 1 1 d . . . 
H33A H -0.0741 0.5345 0.1523 0.089 Uiso 1 1 calc R . . 
C34 C 0.2763(5) 0.7531(4) 0.4752(3) 0.108(2) Uani 1 1 d . . . 
H34A H 0.2705 0.8090 0.4610 0.130 Uiso 1 1 calc R . . 
C35 C -0.2343(5) 0.4934(3) 0.2714(3) 0.0721(15) Uani 1 1 d . . . 
H35A H -0.2322 0.4791 0.3144 0.087 Uiso 1 1 calc R . . 
C36 C 0.6146(5) 1.1608(3) 0.1783(2) 0.0735(15) Uani 1 1 d . . . 
H36A H 0.6512 1.1500 0.2168 0.088 Uiso 1 1 calc R . . 
C37 C -0.1100(5) 0.6443(4) 0.4478(3) 0.0788(16) Uani 1 1 d . . . 
H37A H -0.1130 0.5818 0.4463 0.095 Uiso 1 1 calc R . . 
C38 C -0.0545(5) 0.1882(4) 0.3318(4) 0.0851(18) Uani 1 1 d . . . 
H38A H -0.0660 0.1270 0.3416 0.102 Uiso 1 1 calc R . . 
C39 C 0.6758(4) 0.9306(4) 0.0918(3) 0.0756(16) Uani 1 1 d . . . 
H39A H 0.6978 0.9938 0.0853 0.091 Uiso 1 1 calc R . . 
C40 C 0.7281(5) 0.9917(4) 0.4880(3) 0.0772(16) Uani 1 1 d . . . 
H40A H 0.7795 1.0012 0.5255 0.093 Uiso 1 1 calc R . . 
C41 C 0.0665(4) 0.9849(3) 0.0937(3) 0.0766(16) Uani 1 1 d . . . 
H41A H 0.0224 0.9289 0.0708 0.092 Uiso 1 1 calc R . . 
C42 C 0.3646(6) 0.6763(5) 0.5511(3) 0.099(2) Uani 1 1 d . . . 
H42A H 0.4175 0.6771 0.5864 0.118 Uiso 1 1 calc R . . 
C44 C 0.3958(5) 0.4624(4) 0.3741(3) 0.0792(16) Uani 1 1 d . . . 
H44A H 0.3824 0.4050 0.3913 0.095 Uiso 1 1 calc R . . 
C45 C 0.0316(5) 1.0644(4) 0.0865(3) 0.0917(19) Uani 1 1 d . . . 
H45A H -0.0359 1.0604 0.0596 0.110 Uiso 1 1 calc R . . 
C46 C 0.4884(6) 0.5363(5) 0.4003(3) 0.096(2) Uani 1 1 d . . . 
H46A H 0.5382 0.5296 0.4350 0.115 Uiso 1 1 calc R . . 
C47 C 0.3564(6) 0.7558(5) 0.5293(3) 0.124(3) Uani 1 1 d . . . 
H47A H 0.4033 0.8128 0.5497 0.149 Uiso 1 1 calc R . . 
C48 C 0.1425(7) 0.7436(6) -0.0400(3) 0.118(3) Uani 1 1 d . . . 
H48A H 0.1732 0.7535 -0.0800 0.142 Uiso 1 1 calc R . . 
C49 C 0.3020(6) 0.5731(3) 0.0942(3) 0.0946(19) Uani 1 1 d . . . 
H49A H 0.2906 0.6317 0.0957 0.113 Uiso 1 1 calc R . . 
C51 C 0.1948(5) 0.8061(4) 0.0130(3) 0.0983(19) Uani 1 1 d . . . 
H51A H 0.2603 0.8566 0.0080 0.118 Uiso 1 1 calc R . . 
C52 C -0.0291(6) 0.3476(3) 0.3638(3) 0.099(2) Uani 1 1 d . . . 
H52A H -0.0239 0.3935 0.3971 0.119 Uiso 1 1 calc R . . 
C53 C 0.3360(7) 0.5380(5) 0.0377(3) 0.129(3) Uani 1 1 d . . . 
H53A H 0.3465 0.5728 0.0019 0.155 Uiso 1 1 calc R . . 
C54 C -0.0281(6) 0.3020(4) 0.2560(3) 0.095(2) Uani 1 1 d . . . 
H54A H -0.0214 0.3156 0.2130 0.114 Uiso 1 1 calc R . . 
C56 C 0.5073(5) 0.6213(4) 0.3746(3) 0.103(2) Uani 1 1 d . . . 
H56A H 0.5694 0.6726 0.3923 0.123 Uiso 1 1 calc R . . 
C57 C -0.1893(7) 0.7661(6) 0.4838(3) 0.112(2) Uani 1 1 d . . . 
H57A H -0.2449 0.7859 0.5054 0.134 Uiso 1 1 calc R . . 
C58 C 0.0947(6) 1.1470(4) 0.1179(3) 0.0911(19) Uani 1 1 d . . . 
H58A H 0.0727 1.2005 0.1121 0.109 Uiso 1 1 calc R . . 
C59 C 0.3727(6) 1.2033(4) 0.3231(3) 0.0843(18) Uani 1 1 d . . . 
H59A H 0.4106 1.2655 0.3176 0.101 Uiso 1 1 calc R . . 
C60 C 0.0031(7) 0.6571(5) 0.0217(4) 0.135(3) Uani 1 1 d . . . 
H60A H -0.0636 0.6070 0.0254 0.161 Uiso 1 1 calc R . . 
C61 C 0.3010(5) 0.4379(4) 0.1421(3) 0.0864(17) Uani 1 1 d . . . 
H61A H 0.2890 0.4015 0.1771 0.104 Uiso 1 1 calc R . . 
C62 C 0.3351(6) 0.4040(5) 0.0855(3) 0.099(2) Uani 1 1 d . . . 
H62A H 0.3452 0.3450 0.0827 0.119 Uiso 1 1 calc R . . 
C63 C -0.0461(6) 0.2106(4) 0.2709(4) 0.105(2) Uani 1 1 d . . . 
H63A H -0.0524 0.1643 0.2378 0.126 Uiso 1 1 calc R . . 
C64 C -0.3419(7) 0.5210(4) 0.1788(5) 0.112(3) Uani 1 1 d . . . 
H64A H -0.4115 0.5262 0.1583 0.135 Uiso 1 1 calc R . . 
C65 C 0.5153(6) 1.1963(4) 0.0625(3) 0.104(2) Uani 1 1 d . . . 
H65A H 0.4833 1.2073 0.0228 0.125 Uiso 1 1 calc R . . 
C67 C 0.7081(7) 0.7832(6) 0.0749(4) 0.109(3) Uani 1 1 d . . . 
H67A H 0.7515 0.7461 0.0584 0.131 Uiso 1 1 calc R . . 
C68 C 0.7593(5) 1.0444(4) 0.4385(3) 0.097(2) Uani 1 1 d . . . 
H68A H 0.8338 1.0881 0.4403 0.117 Uiso 1 1 calc R . . 
C69 C 0.6125(7) 0.7448(4) 0.1086(3) 0.104(2) Uani 1 1 d . . . 
H69A H 0.5902 0.6814 0.1140 0.125 Uiso 1 1 calc R . . 
C70 C 0.0556(6) 0.7198(4) 0.0759(3) 0.103(2) Uani 1 1 d . . . 
H70A H 0.0235 0.7098 0.1155 0.123 Uiso 1 1 calc R . . 
C71 C -0.1051(7) 0.8280(5) 0.4547(3) 0.110(2) Uani 1 1 d . . . 
H71A H -0.1017 0.8906 0.4571 0.132 Uiso 1 1 calc R . . 
C72 C 0.7392(5) 0.8755(5) 0.0656(3) 0.107(2) Uani 1 1 d . . . 
H72A H 0.8026 0.9015 0.0418 0.129 Uiso 1 1 calc R . . 
C73 C -0.2443(7) 0.5333(4) 0.1454(4) 0.106(2) Uani 1 1 d . . . 
H73A H -0.2476 0.5467 0.1022 0.127 Uiso 1 1 calc R . . 
C74 C 0.1908(6) 1.1506(3) 0.1584(3) 0.0908(19) Uani 1 1 d . . . 
H74A H 0.2340 1.2069 0.1813 0.109 Uiso 1 1 calc R . . 
C75 C 0.0489(8) 0.6692(5) -0.0355(4) 0.113(3) Uani 1 1 d . . . 
H75A H 0.0164 0.6268 -0.0714 0.135 Uiso 1 1 calc R . . 
C76 C 0.6247(5) 0.9263(5) 0.4837(3) 0.101(2) Uani 1 1 d . . . 
H76A H 0.6042 0.8889 0.5177 0.121 Uiso 1 1 calc R . . 
C77 C 0.2186(5) 0.5947(4) 0.4678(3) 0.103(2) Uani 1 1 d . . . 
H77A H 0.1723 0.5369 0.4483 0.124 Uiso 1 1 calc R . . 
C78 C -0.0457(6) 0.2569(4) 0.3793(3) 0.111(2) Uani 1 1 d . . . 
H78A H -0.0509 0.2430 0.4223 0.133 Uiso 1 1 calc R . . 
C79 C -0.1923(5) 0.6754(6) 0.4814(3) 0.108(2) Uani 1 1 d . . . 
H79A H -0.2493 0.6333 0.5021 0.129 Uiso 1 1 calc R . . 
C81 C 0.6369(6) 1.2525(4) 0.1604(3) 0.097(2) Uani 1 1 d . . . 
H81A H 0.6860 1.3024 0.1877 0.117 Uiso 1 1 calc R . . 
C82 C -0.3383(5) 0.5011(4) 0.2422(4) 0.100(2) Uani 1 1 d . . . 
H82A H -0.4047 0.4929 0.2652 0.120 Uiso 1 1 calc R . . 
C83 C 0.2978(6) 0.5985(5) 0.5220(4) 0.131(3) Uani 1 1 d . . . 
H83A H 0.3021 0.5429 0.5375 0.158 Uiso 1 1 calc R . . 
C84 C 0.5861(7) 1.2677(4) 0.1030(4) 0.111(2) Uani 1 1 d . . . 
H84A H 0.6004 1.3285 0.0915 0.133 Uiso 1 1 calc R . . 
C85 C 0.5466(5) 0.9134(4) 0.4286(3) 0.0906(19) Uani 1 1 d . . . 
H85A H 0.4752 0.8658 0.4260 0.109 Uiso 1 1 calc R . . 
C86 C 0.3537(5) 0.4550(5) 0.0346(3) 0.096(2) Uani 1 1 d . . . 
H86A H 0.3788 0.4323 -0.0029 0.116 Uiso 1 1 calc R . . 
N19 N 0.9551(4) 0.8409(3) 0.24349(18) 0.0666(11) Uani 1 1 d . . . 
H19A H 1.0235 0.8400 0.2327 0.080 Uiso 1 1 calc R . . 
C43 C 0.8806(5) 0.7631(4) 0.2595(3) 0.0777(16) Uani 1 1 d . . . 
H43A H 0.9030 0.7089 0.2598 0.093 Uiso 1 1 calc R . . 
C50 C 0.8200(6) 0.9215(4) 0.2590(3) 0.0885(18) Uani 1 1 d . . . 
H50A H 0.7995 0.9764 0.2584 0.106 Uiso 1 1 calc R . . 
C55 C 0.9284(5) 0.9205(4) 0.2434(3) 0.0817(17) Uani 1 1 d . . . 
H55A H 0.9833 0.9746 0.2328 0.098 Uiso 1 1 calc R . . 
C66 C 0.7411(5) 0.8425(5) 0.2754(3) 0.095(2) Uani 1 1 d . . . 
H66A H 0.6668 0.8432 0.2864 0.114 Uiso 1 1 calc R . . 
C80 C 0.7717(5) 0.7620(4) 0.2757(3) 0.0906(18) Uani 1 1 d . . . 
H80A H 0.7186 0.7074 0.2868 0.109 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 
Si1 0.0451(8) 0.0438(7) 0.0423(8) 0.0012(6) 0.0001(6) 0.0139(6) 
Si2 0.0462(8) 0.0394(7) 0.0444(8) 0.0020(6) 0.0055(6) 0.0085(6) 
Si3 0.0437(8) 0.0487(7) 0.0450(8) 0.0099(6) 0.0012(6) 0.0150(6) 
Si4 0.0440(8) 0.0457(7) 0.0450(8) 0.0039(6) 0.0040(6) 0.0148(6) 
Si5 0.0476(8) 0.0423(7) 0.0387(8) 0.0011(6) 0.0080(6) 0.0129(6) 
Si6 0.0495(8) 0.0406(7) 0.0435(8) 0.0032(6) 0.0097(6) 0.0154(6) 
Al1 0.0423(8) 0.0389(7) 0.0385(8) 0.0061(6) 0.0025(6) 0.0138(6) 
O1 0.0539(18) 0.0456(16) 0.0450(18) 0.0105(14) 0.0150(14) 0.0160(14) 
O2 0.0561(18) 0.0385(16) 0.0478(19) 0.0046(13) 0.0117(14) 0.0170(14) 
O3 0.0450(17) 0.0456(16) 0.0431(18) 0.0114(13) 0.0031(14) 0.0167(14) 
O4 0.0533(18) 0.0441(17) 0.053(2) 0.0067(14) -0.0028(15) 0.0106(14) 
O5 0.0520(18) 0.0564(18) 0.0404(19) 0.0037(14) 0.0040(14) 0.0164(15) 
O6 0.0511(18) 0.0519(18) 0.0471(19) 0.0023(14) 0.0120(15) 0.0052(15) 
O7 0.0398(18) 0.0576(18) 0.058(2) 0.0049(15) 0.0017(15) 0.0143(15) 
O8 0.063(2) 0.0424(16) 0.0433(19) -0.0014(14) 0.0061(15) 0.0051(15) 
C9 0.048(3) 0.045(3) 0.044(3) 0.003(2) 0.005(2) 0.018(2) 
C10 0.054(3) 0.038(3) 0.056(3) 0.002(2) -0.002(3) 0.005(2) 
C11 0.055(3) 0.030(2) 0.049(3) 0.000(2) 0.007(2) 0.007(2) 
C12 0.041(3) 0.042(3) 0.054(3) 0.012(2) 0.008(2) 0.004(2) 
C13 0.058(3) 0.047(3) 0.039(3) -0.002(2) 0.000(2) 0.019(2) 
C14 0.051(3) 0.064(3) 0.041(3) -0.001(2) 0.002(2) 0.019(3) 
C15 0.051(3) 0.058(3) 0.041(3) 0.014(2) 0.003(2) 0.020(2) 
C16 0.052(3) 0.043(3) 0.053(3) -0.004(2) 0.009(2) 0.014(2) 
C17 0.050(3) 0.051(3) 0.052(3) 0.004(2) 0.008(2) 0.013(2) 
C18 0.048(3) 0.055(3) 0.049(3) -0.005(2) -0.004(2) 0.019(2) 
C20 0.051(3) 0.058(3) 0.052(3) 0.005(2) -0.002(3) 0.018(3) 
C21 0.052(3) 0.048(3) 0.052(3) 0.002(2) 0.006(2) 0.017(2) 
C22 0.108(4) 0.062(4) 0.074(4) 0.000(3) 0.018(3) 0.046(3) 
C23 0.068(4) 0.068(3) 0.052(3) -0.004(2) 0.005(3) 0.030(3) 
C24 0.067(3) 0.051(3) 0.069(4) -0.006(2) -0.002(3) 0.024(3) 
C25 0.100(4) 0.078(4) 0.078(4) 0.006(3) 0.030(3) 0.046(3) 
C26 0.075(4) 0.095(4) 0.068(4) 0.022(3) -0.008(3) -0.002(3) 
C27 0.086(4) 0.068(4) 0.077(4) 0.018(3) -0.009(3) 0.016(3) 
C28 0.075(4) 0.056(3) 0.063(4) 0.005(3) 0.003(3) 0.030(3) 
C29 0.077(4) 0.072(4) 0.078(4) 0.023(3) -0.010(3) 0.027(3) 
C30 0.078(4) 0.067(3) 0.076(4) 0.001(3) -0.016(3) 0.037(3) 
C31 0.105(5) 0.089(5) 0.085(5) -0.024(4) -0.015(4) 0.061(4) 
C32 0.076(4) 0.101(5) 0.072(4) -0.013(3) 0.002(3) 0.044(4) 
C33 0.079(4) 0.068(3) 0.068(4) 0.010(3) -0.009(3) 0.014(3) 
C34 0.112(5) 0.091(5) 0.105(5) 0.017(4) -0.028(4) 0.012(4) 
C35 0.060(4) 0.072(4) 0.083(4) 0.003(3) 0.009(3) 0.019(3) 
C36 0.091(4) 0.060(3) 0.061(4) 0.009(3) 0.017(3) 0.007(3) 
C37 0.075(4) 0.092(4) 0.074(4) 0.009(3) 0.032(3) 0.026(3) 
C38 0.086(4) 0.053(4) 0.123(6) 0.031(4) 0.018(4) 0.024(3) 
C39 0.057(3) 0.079(4) 0.089(4) -0.019(3) 0.018(3) 0.020(3) 
C40 0.074(4) 0.102(4) 0.054(4) 0.001(3) -0.010(3) 0.028(4) 
C41 0.071(4) 0.072(4) 0.086(4) 0.014(3) -0.016(3) 0.025(3) 
C42 0.116(5) 0.078(4) 0.093(5) 0.008(4) -0.047(4) 0.028(4) 
C44 0.104(5) 0.084(4) 0.072(4) 0.022(3) 0.006(4) 0.058(4) 
C45 0.085(4) 0.095(4) 0.108(5) 0.020(4) -0.019(4) 0.050(4) 
C46 0.098(5) 0.116(5) 0.085(5) 0.009(4) -0.025(4) 0.059(4) 
C47 0.123(6) 0.120(6) 0.096(6) -0.004(4) -0.048(5) 0.002(5) 
C48 0.113(6) 0.182(8) 0.053(4) -0.024(5) 0.011(4) 0.041(6) 
C49 0.171(6) 0.053(3) 0.060(4) 0.004(3) 0.046(4) 0.027(4) 
C51 0.085(4) 0.128(5) 0.064(4) -0.015(4) 0.013(4) 0.010(4) 
C52 0.164(6) 0.040(3) 0.076(5) 0.008(3) 0.009(4) 0.005(3) 
C53 0.239(9) 0.073(4) 0.065(5) -0.001(4) 0.058(5) 0.023(5) 
C54 0.174(6) 0.057(4) 0.060(4) 0.007(3) 0.028(4) 0.040(4) 
C56 0.090(5) 0.095(5) 0.110(5) 0.013(4) -0.036(4) 0.018(4) 
C57 0.105(6) 0.163(8) 0.092(6) -0.016(5) 0.019(4) 0.082(6) 
C58 0.129(6) 0.076(4) 0.088(5) 0.020(3) -0.004(4) 0.061(4) 
C59 0.099(5) 0.057(3) 0.097(5) -0.010(3) -0.012(4) 0.032(4) 
C60 0.147(7) 0.106(5) 0.096(6) -0.021(5) -0.016(5) -0.033(5) 
C61 0.130(5) 0.085(4) 0.067(4) 0.002(3) 0.022(4) 0.064(4) 
C62 0.123(5) 0.104(5) 0.090(5) -0.025(4) 0.009(4) 0.071(4) 
C63 0.169(7) 0.053(4) 0.106(6) 0.003(4) 0.049(5) 0.046(4) 
C64 0.094(6) 0.079(4) 0.159(9) -0.001(5) -0.056(6) 0.035(4) 
C65 0.118(5) 0.079(4) 0.111(6) 0.050(4) 0.000(4) 0.016(4) 
C67 0.091(5) 0.125(7) 0.123(6) -0.041(5) -0.004(5) 0.065(5) 
C68 0.071(4) 0.106(5) 0.086(5) 0.015(4) -0.025(4) -0.011(3) 
C69 0.147(7) 0.073(4) 0.109(6) -0.008(4) 0.006(5) 0.061(5) 
C70 0.122(5) 0.089(4) 0.063(4) -0.019(3) 0.010(4) -0.015(4) 
C71 0.136(6) 0.115(6) 0.107(6) 0.009(4) 0.050(5) 0.073(5) 
C72 0.058(4) 0.122(6) 0.132(6) -0.043(5) 0.026(4) 0.021(4) 
C73 0.116(6) 0.102(5) 0.098(6) 0.021(4) -0.034(5) 0.037(5) 
C74 0.127(5) 0.062(4) 0.090(5) -0.004(3) -0.020(4) 0.046(4) 
C75 0.140(7) 0.124(6) 0.073(5) -0.037(5) -0.024(5) 0.054(5) 
C76 0.073(4) 0.132(5) 0.086(5) 0.042(4) -0.018(4) 0.014(4) 
C77 0.100(5) 0.085(4) 0.107(5) 0.012(4) -0.035(4) 0.010(4) 
C78 0.173(7) 0.065(4) 0.079(5) 0.026(4) 0.006(4) 0.011(4) 
C79 0.080(5) 0.152(7) 0.093(5) 0.004(5) 0.047(4) 0.032(5) 
C81 0.122(5) 0.054(4) 0.096(5) -0.004(3) 0.029(4) -0.005(3) 
C82 0.063(4) 0.087(4) 0.150(7) -0.006(4) -0.004(5) 0.029(3) 
C83 0.134(6) 0.115(6) 0.136(7) 0.039(5) -0.057(5) 0.034(5) 
C84 0.141(7) 0.063(4) 0.128(7) 0.031(4) 0.020(5) 0.026(4) 
C85 0.061(4) 0.105(4) 0.093(5) 0.037(4) -0.017(3) 0.006(3) 
C86 0.100(5) 0.111(6) 0.069(5) -0.028(4) 0.034(4) 0.020(4) 
N19 0.054(3) 0.093(3) 0.061(3) 0.000(3) 0.003(2) 0.037(3) 
C43 0.074(4) 0.068(4) 0.097(5) 0.006(3) 0.007(4) 0.031(3) 
C50 0.090(5) 0.077(4) 0.111(5) -0.006(4) 0.002(4) 0.050(4) 
C55 0.080(4) 0.066(4) 0.103(5) -0.001(3) 0.009(3) 0.030(3) 
C66 0.061(4) 0.101(5) 0.130(6) -0.023(4) 0.006(4) 0.043(4) 
C80 0.064(4) 0.080(4) 0.122(6) 0.001(4) 0.018(4) 0.013(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 
Si1 O4 1.588(3) . ? 
Si1 O5 1.641(3) . ? 
Si1 C9 1.857(4) . ? 
Si1 C13 1.865(4) . ? 
Si2 O8 1.612(3) . ? 
Si2 O6 1.614(3) . ? 
Si2 C12 1.842(4) . ? 
Si2 C10 1.855(4) . ? 
Si3 O7 1.630(3) . ? 
Si3 O3 1.630(3) . ? 
Si3 C20 1.858(5) . ? 
Si3 C15 1.871(4) . ? 
Si4 O7 1.618(3) . ? 
Si4 O5 1.626(3) . ? 
Si4 C17 1.847(4) . ? 
Si4 C18 1.850(5) . ? 
Si5 O1 1.598(3) . ? 
Si5 O8 1.636(3) . ? 
Si5 C11 1.857(4) . ? 
Si5 C14 1.864(5) . ? 
Si6 O2 1.591(3) . ? 
Si6 O6 1.647(3) . ? 
Si6 C21 1.859(4) . ? 
Si6 C16 1.866(4) . ? 
Al1 O2 1.723(3) . ? 
Al1 O4 1.724(3) . ? 
Al1 O1 1.733(3) . ? 
Al1 O3 1.772(3) . ? 
C9 C26 1.354(6) . ? 
C9 C85 1.367(6) . ? 
C10 C33 1.375(6) . ? 
C10 C35 1.392(6) . ? 
C11 C77 1.334(6) . ? 
C11 C34 1.351(6) . ? 
C12 C52 1.349(6) . ? 
C12 C54 1.361(6) . ? 
C13 C24 1.379(6) . ? 
C13 C23 1.396(6) . ? 
C14 C37 1.382(6) . ? 
C14 C25 1.385(6) . ? 
C15 C41 1.370(6) . ? 
C15 C30 1.380(6) . ? 
C16 C49 1.356(6) . ? 
C16 C61 1.375(6) . ? 
C17 C27 1.382(6) . ? 
C17 C36 1.390(6) . ? 
C18 C39 1.383(6) . ? 
C18 C22 1.391(6) . ? 
C20 C51 1.360(7) . ? 
C20 C70 1.371(7) . ? 
C21 C29 1.382(6) . ? 
C21 C28 1.409(6) . ? 
C22 C69 1.368(7) . ? 
C23 C32 1.380(6) . ? 
C24 C59 1.388(6) . ? 
C25 C71 1.364(7) . ? 
C26 C68 1.400(7) . ? 
C27 C65 1.374(7) . ? 
C28 C44 1.373(6) . ? 
C29 C56 1.360(6) . ? 
C30 C74 1.365(6) . ? 
C31 C32 1.361(7) . ? 
C31 C59 1.386(8) . ? 
C33 C73 1.387(7) . ? 
C34 C47 1.411(7) . ? 
C35 C82 1.378(7) . ? 
C36 C81 1.405(7) . ? 
C37 C79 1.407(7) . ? 
C38 C63 1.329(7) . ? 
C38 C78 1.356(7) . ? 
C39 C72 1.386(7) . ? 
C40 C76 1.320(7) . ? 
C40 C68 1.344(7) . ? 
C41 C45 1.392(6) . ? 
C42 C83 1.288(7) . ? 
C42 C47 1.334(8) . ? 
C44 C46 1.364(7) . ? 
C45 C58 1.346(7) . ? 
C46 C56 1.382(7) . ? 
C48 C75 1.338(9) . ? 
C48 C51 1.381(8) . ? 
C49 C53 1.387(8) . ? 
C52 C78 1.382(7) . ? 
C53 C86 1.326(8) . ? 
C54 C63 1.389(7) . ? 
C57 C71 1.355(9) . ? 
C57 C79 1.354(8) . ? 
C58 C74 1.355(7) . ? 
C60 C75 1.338(9) . ? 
C60 C70 1.402(8) . ? 
C61 C62 1.382(7) . ? 
C62 C86 1.337(8) . ? 
C64 C73 1.362(10) . ? 
C64 C82 1.368(9) . ? 
C65 C84 1.350(8) . ? 
C67 C72 1.360(8) . ? 
C67 C69 1.371(9) . ? 
C76 C85 1.387(7) . ? 
C77 C83 1.403(7) . ? 
C81 C84 1.360(8) . ? 
N19 C43 1.321(6) . ? 
N19 C55 1.328(6) . ? 
C43 C80 1.354(7) . ? 
C50 C55 1.352(7) . ? 
C50 C66 1.359(7) . ? 
C66 C80 1.365(7) . ? 

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 
O4 Si1 O5 111.97(15) . . ? 
O4 Si1 C9 110.27(17) . . ? 
O5 Si1 C9 106.66(18) . . ? 
O4 Si1 C13 110.53(18) . . ? 
O5 Si1 C13 107.60(18) . . ? 
C9 Si1 C13 109.69(18) . . ? 
O8 Si2 O6 112.40(15) . . ? 
O8 Si2 C12 108.39(19) . . ? 
O6 Si2 C12 108.31(18) . . ? 
O8 Si2 C10 109.00(18) . . ? 
O6 Si2 C10 108.0(2) . . ? 
C12 Si2 C10 110.73(18) . . ? 
O7 Si3 O3 110.43(14) . . ? 
O7 Si3 C20 109.16(19) . . ? 
O3 Si3 C20 110.11(19) . . ? 
O7 Si3 C15 107.68(18) . . ? 
O3 Si3 C15 110.44(17) . . ? 
C20 Si3 C15 108.97(19) . . ? 
O7 Si4 O5 110.32(16) . . ? 
O7 Si4 C17 110.33(17) . . ? 
O5 Si4 C17 107.72(18) . . ? 
O7 Si4 C18 107.53(17) . . ? 
O5 Si4 C18 108.54(17) . . ? 
C17 Si4 C18 112.4(2) . . ? 
O1 Si5 O8 111.54(15) . . ? 
O1 Si5 C11 115.42(18) . . ? 
O8 Si5 C11 106.09(16) . . ? 
O1 Si5 C14 108.46(18) . . ? 
O8 Si5 C14 108.61(19) . . ? 
C11 Si5 C14 106.43(19) . . ? 
O2 Si6 O6 111.18(15) . . ? 
O2 Si6 C21 109.56(17) . . ? 
O6 Si6 C21 108.49(18) . . ? 
O2 Si6 C16 110.27(18) . . ? 
O6 Si6 C16 106.99(16) . . ? 
C21 Si6 C16 110.31(19) . . ? 
O2 Al1 O4 111.26(14) . . ? 
O2 Al1 O1 111.30(13) . . ? 
O4 Al1 O1 109.88(14) . . ? 
O2 Al1 O3 108.59(13) . . ? 
O4 Al1 O3 109.22(13) . . ? 
O1 Al1 O3 106.45(13) . . ? 
Si5 O1 Al1 149.17(17) . . ? 
Si6 O2 Al1 140.65(19) . . ? 
Si3 O3 Al1 130.69(17) . . ? 
Si1 O4 Al1 147.40(17) . . ? 
Si4 O5 Si1 137.90(18) . . ? 
Si2 O6 Si6 145.94(18) . . ? 
Si4 O7 Si3 164.4(2) . . ? 
Si2 O8 Si5 143.95(19) . . ? 
C26 C9 C85 115.3(4) . . ? 
C26 C9 Si1 124.1(4) . . ? 
C85 C9 Si1 120.5(4) . . ? 
C33 C10 C35 116.5(5) . . ? 
C33 C10 Si2 123.2(4) . . ? 
C35 C10 Si2 120.2(4) . . ? 
C77 C11 C34 115.5(5) . . ? 
C77 C11 Si5 122.9(4) . . ? 
C34 C11 Si5 121.1(4) . . ? 
C52 C12 C54 115.7(4) . . ? 
C52 C12 Si2 123.1(4) . . ? 
C54 C12 Si2 121.1(4) . . ? 
C24 C13 C23 116.3(4) . . ? 
C24 C13 Si1 122.2(4) . . ? 
C23 C13 Si1 121.5(4) . . ? 
C37 C14 C25 116.7(5) . . ? 
C37 C14 Si5 121.5(4) . . ? 
C25 C14 Si5 121.6(4) . . ? 
C41 C15 C30 115.5(4) . . ? 
C41 C15 Si3 122.9(4) . . ? 
C30 C15 Si3 121.6(3) . . ? 
C49 C16 C61 116.4(5) . . ? 
C49 C16 Si6 121.6(3) . . ? 
C61 C16 Si6 122.0(4) . . ? 
C27 C17 C36 116.7(4) . . ? 
C27 C17 Si4 122.7(3) . . ? 
C36 C17 Si4 120.6(4) . . ? 
C39 C18 C22 116.5(5) . . ? 
C39 C18 Si4 123.1(4) . . ? 
C22 C18 Si4 120.4(4) . . ? 
C51 C20 C70 115.9(5) . . ? 
C51 C20 Si3 123.1(4) . . ? 
C70 C20 Si3 120.9(4) . . ? 
C29 C21 C28 115.4(4) . . ? 
C29 C21 Si6 120.5(3) . . ? 
C28 C21 Si6 124.0(3) . . ? 
C69 C22 C18 121.7(6) . . ? 
C32 C23 C13 121.7(5) . . ? 
C13 C24 C59 122.8(5) . . ? 
C71 C25 C14 122.7(6) . . ? 
C9 C26 C68 122.5(5) . . ? 
C65 C27 C17 122.8(5) . . ? 
C44 C28 C21 121.5(5) . . ? 
C56 C29 C21 123.3(5) . . ? 
C74 C30 C15 122.5(5) . . ? 
C32 C31 C59 119.8(5) . . ? 
C31 C32 C23 120.5(5) . . ? 
C10 C33 C73 121.4(6) . . ? 
C11 C34 C47 122.1(6) . . ? 
C82 C35 C10 122.7(6) . . ? 
C17 C36 C81 120.4(5) . . ? 
C14 C37 C79 120.2(5) . . ? 
C63 C38 C78 118.4(5) . . ? 
C18 C39 C72 122.1(5) . . ? 
C76 C40 C68 120.2(5) . . ? 
C15 C41 C45 121.8(5) . . ? 
C83 C42 C47 118.6(6) . . ? 
C46 C44 C28 120.8(5) . . ? 
C58 C45 C41 120.7(5) . . ? 
C44 C46 C56 119.1(5) . . ? 
C42 C47 C34 119.8(6) . . ? 
C75 C48 C51 121.8(7) . . ? 
C16 C49 C53 121.9(5) . . ? 
C20 C51 C48 121.5(6) . . ? 
C12 C52 C78 122.8(5) . . ? 
C86 C53 C49 120.3(6) . . ? 
C12 C54 C63 121.9(5) . . ? 
C29 C56 C46 119.8(5) . . ? 
C71 C57 C79 119.9(7) . . ? 
C45 C58 C74 118.6(5) . . ? 
C31 C59 C24 118.9(5) . . ? 
C75 C60 C70 120.0(7) . . ? 
C16 C61 C62 120.9(6) . . ? 
C86 C62 C61 120.8(6) . . ? 
C38 C63 C54 121.1(5) . . ? 
C73 C64 C82 120.5(7) . . ? 
C84 C65 C27 119.2(6) . . ? 
C72 C67 C69 119.9(6) . . ? 
C40 C68 C26 119.2(5) . . ? 
C22 C69 C67 120.3(6) . . ? 
C20 C70 C60 122.0(6) . . ? 
C57 C71 C25 120.0(7) . . ? 
C67 C72 C39 119.5(6) . . ? 
C64 C73 C33 120.1(7) . . ? 
C58 C74 C30 120.8(5) . . ? 
C60 C75 C48 118.7(7) . . ? 
C40 C76 C85 120.1(6) . . ? 
C11 C77 C83 121.8(5) . . ? 
C38 C78 C52 120.1(6) . . ? 
C57 C79 C37 120.5(7) . . ? 
C84 C81 C36 119.6(5) . . ? 
C64 C82 C35 118.7(7) . . ? 
C42 C83 C77 122.2(6) . . ? 
C65 C84 C81 121.2(6) . . ? 
C9 C85 C76 122.5(5) . . ? 
C53 C86 C62 119.6(6) . . ? 
C43 N19 C55 122.4(5) . . ? 
N19 C43 C80 120.1(5) . . ? 
C55 C50 C66 120.2(5) . . ? 
N19 C55 C50 118.8(6) . . ? 
C50 C66 C80 119.5(6) . . ? 
C43 C80 C66 118.9(6) . . ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.487 
_refine_diff_density_min   -0.269 
_refine_diff_density_rms    0.046 


---------
X-Sun-Data-Type: ciffile
X-Sun-Data-Name: 153284
X-Sun-Charset: us-ascii
X-Sun-Content-Lines: 407

data_global

_journal_coden_Cambridge   440

_database_code_CSD   153284   

_publ_author_name  'Yurii K. Gun'ko'

data_alsil1m 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C60 H64 Al2 Cl2 O7 Si4' 
_chemical_formula_weight          1134.33 

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' 
'Si'  'Si'   0.0817   0.0704 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    14.275(4) 
_cell_length_b                    16.322(4) 
_cell_length_c                    16.560(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  113.911(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      3527.3(16) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        polyhedron 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.068 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1192 
_exptl_absorpt_coefficient_mu     0.227 
_exptl_absorpt_correction_type    'not applied'
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       295(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   SMART CCD 1K 
_diffrn_measurement_method        'Bruker SMART' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5251 
_diffrn_reflns_av_R_equivalents   0.1731 
_diffrn_reflns_av_sigmaI/netI     0.1300 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          1.59 
_diffrn_reflns_theta_max          15.00 
_reflns_number_total              1420 
_reflns_number_gt                 710 
_reflns_threshold_expression      >2sigma(I) 

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

_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^)+(0.0891P)^2^+0.0000P] where 
P==(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1420 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1696 
_refine_ls_R_factor_gt            0.0782 
_refine_ls_wR_factor_ref          0.2024 
_refine_ls_wR_factor_gt           0.1792 
_refine_ls_goodness_of_fit_ref    1.151 
_refine_ls_restrained_S_all       1.151 
_refine_ls_shift/su_max           1.963 
_refine_ls_shift/su_mean          0.056 

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 
Si1 Si 0.0980(6) 0.9447(5) 0.2071(5) 0.067(3) Uani 1 1 d . . . 
Al1 Al -0.1992(5) 0.9987(5) -0.0740(6) 0.063(3) Uani 1 1 d . . . 
Si2 Si -0.1081(6) 1.0411(5) 0.1342(6) 0.069(3) Uani 1 1 d . . . 
Cl1 Cl -0.3529(4) 1.0392(4) -0.1306(4) 0.112(3) Uani 1 1 d . . . 
O1 O -0.2114(16) 0.8846(10) -0.0767(11) 0.087(6) Uani 1 1 d . . . 
O2 O -0.0106(14) 0.9867(9) 0.1964(9) 0.072(5) Uani 1 1 d . . . 
O3 O -0.1446(9) 1.0207(8) 0.0319(11) 0.067(5) Uani 1 1 d . . . 
O4 O 0.1369(10) 0.9789(9) 0.1369(10) 0.075(5) Uani 1 1 d . . . 
C5 C 0.083(3) 0.826(2) 0.186(2) 0.13(3) Uani 1 1 d . . . 
C6 C -0.196(3) 0.974(2) 0.258(3) 0.132(16) Uani 1 1 d . . . 
C7 C -0.283(4) 0.966(2) 0.280(3) 0.165(18) Uani 1 1 d . . . 
C8 C 0.184(3) 0.9666(15) 0.3225(16) 0.086(14) Uani 1 1 d . . . 
C9 C 0.363(3) 0.965(2) 0.418(3) 0.127(16) Uani 1 1 d . . . 
C10 C -0.306(3) 1.0354(17) 0.118(2) 0.104(12) Uani 1 1 d . . . 
C11 C -0.378(2) 0.991(2) 0.216(3) 0.115(16) Uani 1 1 d . . . 
C12 C -0.207(2) 1.0133(18) 0.179(3) 0.076(11) Uani 1 1 d . . . 
C13 C -0.073(3) 1.1520(18) 0.148(3) 0.086(13) Uani 1 1 d . . . 
C14 C 0.013(3) 0.798(3) 0.220(2) 0.115(14) Uani 1 1 d . . . 
C15 C 0.284(4) 0.9604(16) 0.336(2) 0.117(16) Uani 1 1 d . . . 
C16 C 0.124(5) 0.692(3) 0.152(3) 0.22(3) Uani 1 1 d . . . 
C19 C 0.001(4) 1.172(2) 0.228(3) 0.124(14) Uani 1 1 d . . . 
C21 C 0.147(3) 0.780(3) 0.158(2) 0.18(2) Uani 1 1 d . . . 
C23 C -0.010(5) 1.317(4) 0.192(5) 0.25(4) Uani 1 1 d . . . 
C25 C 0.168(4) 0.989(2) 0.403(4) 0.17(2) Uani 1 1 d . . . 
C28 C 0.035(4) 1.253(4) 0.248(3) 0.19(2) Uani 1 1 d . . . 
C30 C -0.391(3) 1.025(2) 0.139(3) 0.158(19) Uani 1 1 d . . . 
C31 C 0.252(4) 0.997(3) 0.488(3) 0.22(3) Uani 1 1 d . . . 
C32 C 0.345(2) 0.986(2) 0.489(4) 0.13(2) Uani 1 1 d . . . 
C35 C -0.080(4) 1.303(2) 0.107(4) 0.21(3) Uani 1 1 d . . . 
C36 C 0.059(4) 0.658(3) 0.182(3) 0.139(15) Uani 1 1 d . . . 
C39 C -0.003(2) 0.707(3) 0.217(3) 0.126(13) Uani 1 1 d . . . 
C47 C -0.124(2) 1.214(3) 0.080(2) 0.144(19) Uani 1 1 d . . . 
O5 O 0.133(6) 0.799(4) 0.625(4) 0.71(3) Uani 1 1 d . . . 
C103 C 0.058(8) 0.858(3) 0.526(6) 0.28(3) Uani 1 1 d . . . 
C104 C -0.149(4) 0.757(4) -0.063(4) 0.24(3) Uani 1 1 d . . . 
C107 C -0.017(7) 0.725(4) 0.500(6) 0.26(3) Uani 1 1 d . . . 
C201 C -0.236(4) 0.749(3) -0.041(3) 0.21(2) Uani 1 1 d . . . 
C202 C -0.272(3) 0.835(3) -0.036(2) 0.192(19) Uani 1 1 d . . . 
C106 C -0.078(6) 1.267(4) 0.420(3) 0.24(3) Uani 1 1 d . . . 
C205 C -0.139(3) 0.837(2) -0.089(3) 0.21(2) Uani 1 1 d . . . 
C301 C -0.056(5) 0.817(6) 0.454(3) 0.25(3) Uani 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 
Si1 0.055(7) 0.065(8) 0.077(8) 0.013(6) 0.024(6) 0.005(6) 
Al1 0.054(5) 0.064(8) 0.065(7) 0.004(6) 0.017(5) 0.007(5) 
Si2 0.046(6) 0.067(8) 0.080(8) -0.006(6) 0.012(6) 0.000(6) 
Cl1 0.068(5) 0.146(7) 0.115(6) 0.037(5) 0.030(4) 0.029(5) 
O1 0.138(16) 0.019(17) 0.113(14) -0.009(12) 0.063(12) 0.009(14) 
O2 0.061(13) 0.078(13) 0.071(13) 0.005(11) 0.021(11) 0.003(11) 
O3 0.077(11) 0.063(13) 0.035(13) -0.024(10) -0.005(9) -0.003(9) 
O4 0.082(11) 0.103(15) 0.063(12) 0.038(10) 0.054(11) -0.005(10) 
C5 0.07(3) 0.17(7) 0.12(3) 0.12(4) 0.02(2) -0.05(3) 
C6 0.20(5) 0.13(3) 0.07(3) 0.01(2) 0.07(3) 0.00(3) 
C7 0.19(5) 0.23(4) 0.14(4) -0.02(3) 0.13(4) -0.09(4) 
C8 0.000(18) 0.10(2) 0.06(3) -0.010(19) -0.08(2) -0.050(19) 
C9 0.20(5) 0.13(3) 0.10(4) -0.03(3) 0.11(4) -0.01(3) 
C10 0.05(3) 0.13(3) 0.17(4) 0.01(2) 0.09(3) -0.01(2) 
C11 0.02(2) 0.15(3) 0.15(4) -0.05(3) 0.01(2) 0.00(2) 
C12 0.01(2) 0.07(2) 0.15(3) -0.04(2) 0.03(2) -0.01(2) 
C13 0.05(2) 0.09(4) 0.11(3) -0.09(3) 0.02(2) -0.07(3) 
C14 0.16(4) 0.00(3) 0.13(3) -0.01(2) 0.00(2) 0.02(2) 
C15 0.12(3) 0.10(2) 0.03(2) -0.003(18) -0.08(3) -0.09(3) 
C16 0.35(7) 0.14(6) 0.19(5) -0.05(4) 0.15(4) -0.07(5) 
C19 0.14(4) 0.04(3) 0.20(5) -0.10(3) 0.09(4) -0.07(2) 
C21 0.14(4) 0.30(7) 0.11(3) -0.08(4) 0.06(3) 0.05(4) 
C23 0.25(7) 0.30(9) 0.27(8) -0.24(7) 0.17(6) -0.07(6) 
C25 0.28(6) 0.20(4) 0.12(4) 0.00(3) 0.18(5) 0.02(3) 
C28 0.12(4) 0.17(6) 0.25(6) -0.07(5) 0.06(4) -0.05(4) 
C30 0.16(5) 0.19(4) 0.12(3) 0.09(3) 0.06(3) 0.06(3) 
C31 0.32(7) 0.24(4) 0.00(3) -0.04(3) -0.02(3) -0.02(5) 
C32 0.05(2) 0.08(3) 0.22(6) 0.03(3) 0.01(3) 0.00(2) 
C35 0.40(7) 0.00(3) 0.35(7) 0.00(4) 0.27(6) -0.03(3) 
C36 0.18(4) 0.10(4) 0.12(4) -0.02(3) 0.04(3) -0.02(3) 
C39 0.08(3) 0.08(4) 0.20(4) 0.01(3) 0.05(2) 0.00(2) 
C47 0.16(3) 0.16(5) 0.11(3) 0.06(3) 0.06(2) 0.09(4) 
O5 1.16(11) 0.70(8) 0.83(10) -0.62(4) 0.96(9) -0.71(7) 
C103 0.48(9) 0.17(4) 0.37(9) -0.01(5) 0.36(7) -0.11(6) 
C104 0.22(5) 0.17(6) 0.40(7) 0.02(5) 0.21(5) 0.00(5) 
C107 0.40(9) 0.19(6) 0.26(8) -0.13(6) 0.22(6) -0.20(6) 
C201 0.28(6) 0.00(3) 0.31(5) 0.03(3) 0.09(4) -0.02(4) 
C202 0.32(4) 0.10(4) 0.29(5) 0.05(3) 0.27(4) -0.08(4) 
C106 0.38(8) 0.24(7) 0.15(5) -0.02(5) 0.18(5) 0.02(6) 
C205 0.33(5) 0.00(3) 0.43(6) 0.01(3) 0.29(5) 0.08(3) 
C301 0.23(5) 0.41(10) 0.15(4) 0.07(6) 0.11(4) 0.12(6) 

_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 
Si1 O4 1.579(16) . ? 
Si1 O2 1.637(17) . ? 
Si1 C8 1.84(2) . ? 
Si1 C5 1.96(4) . ? 
Al1 O3 1.645(17) . ? 
Al1 O4 1.661(17) 3_575 ? 
Al1 O1 1.870(16) . ? 
Al1 Cl1 2.112(8) . ? 
Si2 O3 1.592(16) . ? 
Si2 O2 1.621(17) . ? 
Si2 C13 1.87(3) . ? 
Si2 C12 1.90(3) . ? 
O1 C205 1.38(3) . ? 
O1 C202 1.52(3) . ? 
O4 Al1 1.661(17) 3_575 ? 
C5 C14 1.41(4) . ? 
C5 C21 1.39(4) . ? 
C6 C12 1.42(3) . ? 
C6 C7 1.44(4) . ? 
C7 C11 1.40(4) . ? 
C8 C15 1.35(4) . ? 
C8 C25 1.49(3) . ? 
C9 C32 1.35(4) . ? 
C9 C15 1.38(4) . ? 
C10 C30 1.41(4) . ? 
C10 C12 1.41(3) . ? 
C11 C30 1.33(4) . ? 
C13 C19 1.36(3) . ? 
C13 C47 1.48(3) . ? 
C14 C39 1.50(3) . ? 
C16 C36 1.34(5) . ? 
C16 C21 1.47(6) . ? 
C19 C28 1.39(5) . ? 
C23 C35 1.38(6) . ? 
C23 C28 1.36(8) . ? 
C25 C31 1.43(4) . ? 
C31 C32 1.33(5) . ? 
C35 C47 1.56(4) . ? 
C36 C39 1.48(4) . ? 
O5 C103 1.82(11) . ? 
O5 C106 1.37(7) 3_576 ? 
C103 C301 1.72(7) . ? 
C104 C201 1.43(5) . ? 
C104 C205 1.39(5) . ? 
C107 C106 1.47(6) 3_576 ? 
C107 C301 1.68(6) . ? 
C201 C202 1.50(4) . ? 
C106 C107 1.47(6) 3_576 ? 
C106 O5 1.37(7) 3_576 ? 

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 
O4 Si1 O2 111.9(8) . . ? 
O4 Si1 C8 114.2(13) . . ? 
O2 Si1 C8 103.6(14) . . ? 
O4 Si1 C5 105.0(16) . . ? 
O2 Si1 C5 111.4(14) . . ? 
C8 Si1 C5 110.9(12) . . ? 
O3 Al1 O4 118.6(8) . 3_575 ? 
O3 Al1 O1 104.0(8) . . ? 
O4 Al1 O1 105.8(10) 3_575 . ? 
O3 Al1 Cl1 111.3(6) . . ? 
O4 Al1 Cl1 112.1(6) 3_575 . ? 
O1 Al1 Cl1 103.3(8) . . ? 
O3 Si2 O2 112.9(8) . . ? 
O3 Si2 C13 107.0(15) . . ? 
O2 Si2 C13 109.5(14) . . ? 
O3 Si2 C12 112.8(13) . . ? 
O2 Si2 C12 101.9(15) . . ? 
C13 Si2 C12 112.9(12) . . ? 
C205 O1 C202 111(2) . . ? 
C205 O1 Al1 120(3) . . ? 
C202 O1 Al1 126(3) . . ? 
Si2 O2 Si1 146.0(9) . . ? 
Si2 O3 Al1 171.7(9) . . ? 
Si1 O4 Al1 167.5(10) . 3_575 ? 
C14 C5 C21 128(4) . . ? 
C14 C5 Si1 107(4) . . ? 
C21 C5 Si1 124(4) . . ? 
C12 C6 C7 119(4) . . ? 
C11 C7 C6 117(4) . . ? 
C15 C8 C25 114(3) . . ? 
C15 C8 Si1 112(3) . . ? 
C25 C8 Si1 134(4) . . ? 
C32 C9 C15 120(4) . . ? 
C30 C10 C12 120(3) . . ? 
C30 C11 C7 125(4) . . ? 
C6 C12 C10 119(3) . . ? 
C6 C12 Si2 130(4) . . ? 
C10 C12 Si2 111(3) . . ? 
C19 C13 C47 122(3) . . ? 
C19 C13 Si2 115(3) . . ? 
C47 C13 Si2 123(3) . . ? 
C5 C14 C39 116(3) . . ? 
C8 C15 C9 124(3) . . ? 
C36 C16 C21 123(6) . . ? 
C13 C19 C28 121(4) . . ? 
C5 C21 C16 114(5) . . ? 
C35 C23 C28 121(7) . . ? 
C8 C25 C31 122(4) . . ? 
C23 C28 C19 123(6) . . ? 
C11 C30 C10 119(4) . . ? 
C32 C31 C25 116(5) . . ? 
C31 C32 C9 124(5) . . ? 
C23 C35 C47 119(5) . . ? 
C16 C36 C39 123(5) . . ? 
C14 C39 C36 116(3) . . ? 
C13 C47 C35 114(3) . . ? 
C103 O5 C106 86(6) . 3_576 ? 
C301 C103 O5 118(4) . . ? 
C201 C104 C205 112(6) . . ? 
C106 C107 C301 110(5) 3_576 . ? 
C104 C201 C202 106(4) . . ? 
C201 C202 O1 102(3) . . ? 
C107 C106 O5 133(7) 3_576 3_576 ? 
O1 C205 C104 107(4) . . ? 
C103 C301 C107 89(4) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              15.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.412 
_refine_diff_density_min   -0.235 
_refine_diff_density_rms    0.063