# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_global

_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Carmalt, Claire J.'
'Mileham, John D.'
'White, A.J.P.'
'Williams, D.J.'

_publ_contact_author_name     	'Dr Claire J Carmalt'  
_publ_contact_author_address 
;
Department of Chemistry
University College London
Christopher Ingold Laboratories
20 Gordon Street
London
WC1H 0AJ
UNITED KINGDOM
;

_publ_contact_author_email       'C.J.CARMALT@UCL.AC.UK'

_publ_section_title		
;
Pentanuclear alkoxyaluminium hydrides
;

data_1 

_database_code_CSD	183238


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C21 H55 O8 Al5'
_chemical_formula_weight          570.55 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'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'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Al'  'Al'   0.2130   0.2455 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pnma 

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

_cell_length_a                    11.8198(6) 
_cell_length_b                    18.129(2) 
_cell_length_c                    15.7450(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3373.8(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     40 
_cell_measurement_theta_min       11.21 
_cell_measurement_theta_max       25.03 

_exptl_crystal_description        'platy needles' 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           1.00 
_exptl_crystal_size_mid           0.70 
_exptl_crystal_size_min           0.23 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.123 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1240 
_exptl_absorpt_coefficient_mu     1.832 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2553 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0225 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        0 
_diffrn_reflns_theta_min          3.72 
_diffrn_reflns_theta_max          60.02 
_reflns_number_total              2553 
_reflns_number_observed           1946 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 178 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+1.7300P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0007(2) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2375 
_refine_ls_number_parameters      195 
_refine_ls_number_restraints      26 
_refine_ls_R_factor_all           0.0668 
_refine_ls_R_factor_obs           0.0490 
_refine_ls_wR_factor_all          0.1477 
_refine_ls_wR_factor_obs          0.1314 
_refine_ls_goodness_of_fit_all    1.045 
_refine_ls_goodness_of_fit_obs    1.089 
_refine_ls_restrained_S_all       1.058 
_refine_ls_restrained_S_obs       1.087 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Al1 Al 0.16461(12) 0.2500 0.31483(8) 0.0484(4) Uani 1 d SD . 
H1A H 0.1551(40) 0.2500 0.2173(13) 0.048(12) Uiso 1 d SD . 
H1B H 0.0526(25) 0.2500 0.3647(26) 0.049(12) Uiso 1 d SD . 
Al2 Al 0.24928(7) 0.35146(4) 0.46363(6) 0.0368(3) Uani 1 d D . 
H2 H 0.2530(24) 0.4363(11) 0.4612(21) 0.046(9) Uiso 1 d D . 
Al3 Al 0.13008(12) 0.2500 0.57335(8) 0.0451(4) Uani 1 d SD . 
H3 H 0.0289(28) 0.2500 0.6348(24) 0.049(12) Uiso 1 d SD . 
Al4 Al 0.37596(11) 0.2500 0.56806(8) 0.0404(3) Uani 1 d SD . 
H4 H 0.4824(30) 0.2500 0.6242(29) 0.070(16) Uiso 1 d SD . 
O O 0.2484(2) 0.2500 0.4905(2) 0.0308(6) Uani 1 d S . 
O1 O 0.2445(2) 0.33028(12) 0.34866(13) 0.0459(5) Uani 1 d . . 
O2 O 0.1180(2) 0.34356(11) 0.52604(14) 0.0446(5) Uani 1 d . . 
O3 O 0.3881(2) 0.34096(10) 0.51645(13) 0.0423(5) Uani 1 d . . 
O4 O 0.2562(3) 0.2500 0.6433(2) 0.0570(9) Uani 1 d S . 
C1 C 0.3021(4) 0.3905(3) 0.2988(3) 0.0379(11) Uani 0.60 d PD 1 
H1C H 0.3408(4) 0.4251(3) 0.3389(3) 0.046 Uiso 0.60 calc PR 1 
C2 C 0.2147(13) 0.4318(9) 0.2490(11) 0.088(8) Uani 0.60 d PD 1 
H2A H 0.1611(13) 0.4551(9) 0.2881(11) 0.131 Uiso 0.60 calc PR 1 
H2B H 0.1742(13) 0.3975(9) 0.2118(11) 0.131 Uiso 0.60 calc PR 1 
H2C H 0.2517(13) 0.4698(9) 0.2146(11) 0.131 Uiso 0.60 calc PR 1 
C3 C 0.3896(5) 0.3522(3) 0.2444(4) 0.0588(15) Uani 0.60 d PD 1 
H3A H 0.4438(5) 0.3264(3) 0.2810(4) 0.088 Uiso 0.60 calc PR 1 
H3B H 0.4296(5) 0.3888(3) 0.2099(4) 0.088 Uiso 0.60 calc PR 1 
H3C H 0.3521(5) 0.3165(3) 0.2071(4) 0.088 Uiso 0.60 calc PR 1 
C1' C 0.2907(8) 0.3626(6) 0.2690(7) 0.054(3) Uiso 0.40 d PD 2 
H1'A H 0.2857(8) 0.3252(6) 0.2225(7) 0.065 Uiso 0.40 calc PR 2 
C2' C 0.2172(14) 0.4282(10) 0.2464(13) 0.052(6) Uiso 0.40 d PD 2 
H2'A H 0.1393(14) 0.4116(10) 0.2371(13) 0.078 Uiso 0.40 calc PR 2 
H2'B H 0.2460(14) 0.4515(10) 0.1946(13) 0.078 Uiso 0.40 calc PR 2 
H2'C H 0.2187(14) 0.4640(10) 0.2931(13) 0.078 Uiso 0.40 calc PR 2 
C3' C 0.4108(7) 0.3803(6) 0.2847(7) 0.059(2) Uiso 0.40 d PD 2 
H3'A H 0.4520(7) 0.3350(6) 0.2988(7) 0.088 Uiso 0.40 calc PR 2 
H3'B H 0.4164(7) 0.4151(6) 0.3322(7) 0.088 Uiso 0.40 calc PR 2 
H3'C H 0.4437(7) 0.4026(6) 0.2337(7) 0.088 Uiso 0.40 calc PR 2 
C4 C 0.0351(3) 0.4018(2) 0.5367(2) 0.0578(9) Uani 1 d . . 
H4A H 0.0577(3) 0.4440(2) 0.4995(2) 0.069 Uiso 1 calc R . 
C5 C -0.0788(3) 0.3753(3) 0.5082(3) 0.0743(11) Uani 1 d . . 
H5A H -0.0742(3) 0.3587(3) 0.4491(3) 0.111 Uiso 1 calc R . 
H5B H -0.1336(3) 0.4157(3) 0.5127(3) 0.111 Uiso 1 calc R . 
H5C H -0.1030(3) 0.3342(3) 0.5443(3) 0.111 Uiso 1 calc R . 
C6 C 0.0355(4) 0.4282(3) 0.6267(3) 0.0889(15) Uani 1 d . . 
H6A H 0.1117(4) 0.4448(3) 0.6420(3) 0.133 Uiso 1 calc R . 
H6B H 0.0127(4) 0.3878(3) 0.6644(3) 0.133 Uiso 1 calc R . 
H6C H -0.0178(4) 0.4693(3) 0.6328(3) 0.133 Uiso 1 calc R . 
C7 C 0.4711(3) 0.3987(2) 0.5281(2) 0.0517(8) Uani 1 d . . 
H7A H 0.4485(3) 0.4415(2) 0.4917(2) 0.062 Uiso 1 calc R . 
C8 C 0.5854(3) 0.3726(3) 0.4987(3) 0.0752(12) Uani 1 d . . 
H8A H 0.5805(3) 0.3568(3) 0.4393(3) 0.113 Uiso 1 calc R . 
H8B H 0.6100(3) 0.3311(3) 0.5340(3) 0.113 Uiso 1 calc R . 
H8C H 0.6401(3) 0.4130(3) 0.5036(3) 0.113 Uiso 1 calc R . 
C9 C 0.4708(4) 0.4243(2) 0.6189(3) 0.0754(12) Uani 1 d . . 
H9A H 0.3946(4) 0.4406(2) 0.6345(3) 0.113 Uiso 1 calc R . 
H9B H 0.5240(4) 0.4654(2) 0.6255(3) 0.113 Uiso 1 calc R . 
H9C H 0.4938(4) 0.3835(2) 0.6560(3) 0.113 Uiso 1 calc R . 
C10 C 0.2876(7) 0.2500 0.7358(4) 0.064(2) Uani 0.65 d SPD 1 
H10A H 0.3721(7) 0.2500 0.7396(4) 0.077 Uiso 0.65 calc SPR 1 
C10' C 0.2148(15) 0.2500 0.7342(9) 0.052(3) Uiso 0.35 d SPD 2 
H10B H 0.1303(15) 0.2500 0.7312(9) 0.062 Uiso 0.35 calc SPR 2 
C11 C 0.2468(4) 0.3202(4) 0.7714(3) 0.105(2) Uani 1 d D . 
H11A H 0.2818(4) 0.3614(4) 0.7409(3) 0.158 Uiso 0.65 calc PR 1 
H11B H 0.2671(4) 0.3230(4) 0.8317(3) 0.158 Uiso 0.65 calc PR 1 
H11C H 0.1644(4) 0.3230(4) 0.7655(3) 0.158 Uiso 0.65 calc PR 1 
H11D H 0.2197(4) 0.3234(4) 0.8288(3) 0.158 Uiso 0.35 d PR 2 
H11E H 0.3280(4) 0.3227(4) 0.7713(3) 0.158 Uiso 0.35 d PR 2 
H11F H 0.2168(4) 0.3604(4) 0.7388(3) 0.158 Uiso 0.35 d PR 2 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Al1 0.0473(7) 0.0645(8) 0.0334(6) 0.000 -0.0020(5) 0.000 
Al2 0.0379(5) 0.0255(4) 0.0470(5) 0.0051(3) -0.0022(3) -0.0010(3) 
Al3 0.0562(8) 0.0333(7) 0.0459(7) 0.000 0.0191(6) 0.000 
Al4 0.0531(7) 0.0268(6) 0.0412(7) 0.000 -0.0127(5) 0.000 
O 0.0366(13) 0.0255(12) 0.0304(12) 0.000 0.0018(10) 0.000 
O1 0.0433(11) 0.0533(12) 0.0411(11) 0.0191(9) 0.0041(8) -0.0039(10) 
O2 0.0458(11) 0.0294(10) 0.0585(13) -0.0050(9) 0.0095(9) 0.0072(9) 
O3 0.0456(11) 0.0277(9) 0.0536(11) 0.0031(9) -0.0111(9) -0.0073(8) 
O4 0.099(3) 0.047(2) 0.0254(14) 0.000 0.0043(15) 0.000 
C1 0.048(3) 0.032(2) 0.034(2) 0.010(2) 0.006(2) -0.007(2) 
C2 0.087(8) 0.080(8) 0.096(10) 0.061(7) -0.002(4) 0.014(4) 
C3 0.054(3) 0.062(4) 0.061(4) 0.004(3) 0.018(3) -0.001(3) 
C4 0.053(2) 0.042(2) 0.079(2) -0.007(2) 0.003(2) 0.0167(15) 
C5 0.053(2) 0.081(3) 0.089(3) -0.010(2) -0.002(2) 0.014(2) 
C6 0.091(3) 0.075(3) 0.101(3) -0.047(3) -0.011(3) 0.036(2) 
C7 0.055(2) 0.039(2) 0.061(2) 0.0046(14) -0.0140(15) -0.0175(14) 
C8 0.056(2) 0.084(3) 0.085(3) 0.008(2) -0.003(2) -0.021(2) 
C9 0.100(3) 0.051(2) 0.075(3) -0.013(2) -0.012(2) -0.022(2) 
C10 0.046(4) 0.121(8) 0.025(3) 0.000 -0.002(3) 0.000 
C11 0.108(4) 0.157(5) 0.050(2) -0.047(3) -0.003(2) 0.006(4) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Al1 O1 1.815(2) . ? 
Al1 O1 1.815(2) 7_565 ? 
Al2 O2 1.843(2) . ? 
Al2 O3 1.850(2) . ? 
Al2 O1 1.851(2) . ? 
Al2 O 1.8873(9) . ? 
Al2 Al4 2.8859(12) . ? 
Al2 Al3 2.8900(12) . ? 
Al3 O4 1.853(4) . ? 
Al3 O2 1.858(2) 7_565 ? 
Al3 O2 1.858(2) . ? 
Al3 O 1.913(3) . ? 
Al3 Al2 2.8900(12) 7_565 ? 
Al3 Al4 2.907(2) . ? 
Al4 O3 1.844(2) 7_565 ? 
Al4 O3 1.844(2) . ? 
Al4 O4 1.845(4) . ? 
Al4 O 1.940(3) . ? 
Al4 Al2 2.8859(12) 7_565 ? 
O Al2 1.8873(9) 7_565 ? 
O1 C1' 1.488(10) . ? 
O1 C1 1.507(5) . ? 
O2 C4 1.450(4) . ? 
O3 C7 1.447(4) . ? 
O4 C10 1.504(7) . ? 
O4 C10' 1.512(14) . ? 
C1 C2 1.498(11) . ? 
C1 C3 1.512(7) . ? 
C1' C3' 1.476(12) . ? 
C1' C2' 1.515(15) . ? 
C4 C6 1.497(5) . ? 
C4 C5 1.498(5) . ? 
C7 C9 1.503(5) . ? 
C7 C8 1.504(5) . ? 
C10 C11 1.472(7) 7_565 ? 
C10 C11 1.472(7) . ? 
C10' C11 1.452(9) . ? 
C10' C11 1.452(9) 7_565 ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O1 Al1 O1 106.62(14) . 7_565 ? 
O2 Al2 O3 119.97(11) . . ? 
O2 Al2 O1 118.67(10) . . ? 
O3 Al2 O1 116.44(10) . . ? 
O2 Al2 O 78.48(10) . . ? 
O3 Al2 O 78.68(10) . . ? 
O1 Al2 O 90.97(10) . . ? 
O2 Al2 Al4 94.80(8) . . ? 
O3 Al2 Al4 38.55(6) . . ? 
O1 Al2 Al4 116.15(8) . . ? 
O Al2 Al4 41.75(8) . . ? 
O2 Al2 Al3 38.84(7) . . ? 
O3 Al2 Al3 95.64(7) . . ? 
O1 Al2 Al3 115.96(8) . . ? 
O Al2 Al3 40.82(8) . . ? 
Al4 Al2 Al3 60.45(4) . . ? 
O4 Al3 O2 107.47(8) . 7_565 ? 
O4 Al3 O2 107.47(8) . . ? 
O2 Al3 O2 131.81(15) 7_565 . ? 
O4 Al3 O 79.44(13) . . ? 
O2 Al3 O 77.47(7) 7_565 . ? 
O2 Al3 O 77.47(7) . . ? 
O4 Al3 Al2 87.88(9) . 7_565 ? 
O2 Al3 Al2 38.46(7) 7_565 7_565 ? 
O2 Al3 Al2 112.27(8) . 7_565 ? 
O Al3 Al2 40.16(3) . 7_565 ? 
O4 Al3 Al2 87.88(9) . . ? 
O2 Al3 Al2 112.27(8) 7_565 . ? 
O2 Al3 Al2 38.46(7) . . ? 
O Al3 Al2 40.16(3) . . ? 
Al2 Al3 Al2 79.05(4) 7_565 . ? 
O4 Al3 Al4 38.08(10) . . ? 
O2 Al3 Al4 93.76(8) 7_565 . ? 
O2 Al3 Al4 93.76(8) . . ? 
O Al3 Al4 41.36(8) . . ? 
Al2 Al3 Al4 59.71(3) 7_565 . ? 
Al2 Al3 Al4 59.71(3) . . ? 
O3 Al4 O3 126.83(15) 7_565 . ? 
O3 Al4 O4 110.04(8) 7_565 . ? 
O3 Al4 O4 110.04(8) . . ? 
O3 Al4 O 77.48(7) 7_565 . ? 
O3 Al4 O 77.48(7) . . ? 
O4 Al4 O 78.93(13) . . ? 
O3 Al4 Al2 38.69(7) 7_565 7_565 ? 
O3 Al4 Al2 111.06(8) . 7_565 ? 
O4 Al4 Al2 88.15(9) . 7_565 ? 
O Al4 Al2 40.38(3) . 7_565 ? 
O3 Al4 Al2 111.06(8) 7_565 . ? 
O3 Al4 Al2 38.69(7) . . ? 
O4 Al4 Al2 88.15(9) . . ? 
O Al4 Al2 40.38(3) . . ? 
Al2 Al4 Al2 79.18(4) 7_565 . ? 
O3 Al4 Al3 95.20(8) 7_565 . ? 
O3 Al4 Al3 95.20(8) . . ? 
O4 Al4 Al3 38.27(11) . . ? 
O Al4 Al3 40.66(8) . . ? 
Al2 Al4 Al3 59.85(3) 7_565 . ? 
Al2 Al4 Al3 59.85(3) . . ? 
Al2 O Al2 154.09(15) 7_565 . ? 
Al2 O Al3 99.02(8) 7_565 . ? 
Al2 O Al3 99.02(8) . . ? 
Al2 O Al4 97.88(8) 7_565 . ? 
Al2 O Al4 97.88(8) . . ? 
Al3 O Al4 97.99(12) . . ? 
C1' O1 Al1 105.0(5) . . ? 
C1 O1 Al1 131.5(3) . . ? 
C1' O1 Al2 137.0(5) . . ? 
C1 O1 Al2 110.2(3) . . ? 
Al1 O1 Al2 117.98(11) . . ? 
C4 O2 Al2 125.0(2) . . ? 
C4 O2 Al3 132.1(2) . . ? 
Al2 O2 Al3 102.70(10) . . ? 
C7 O3 Al4 130.1(2) . . ? 
C7 O3 Al2 125.7(2) . . ? 
Al4 O3 Al2 102.76(10) . . ? 
C10 O4 Al4 115.6(4) . . ? 
C10' O4 Al4 148.8(7) . . ? 
C10 O4 Al3 140.7(4) . . ? 
C10' O4 Al3 107.6(7) . . ? 
Al4 O4 Al3 103.64(15) . . ? 
C2 C1 O1 108.9(8) . . ? 
C2 C1 C3 113.9(8) . . ? 
O1 C1 C3 105.7(4) . . ? 
C3' C1' O1 107.3(8) . . ? 
C3' C1' C2' 114.8(11) . . ? 
O1 C1' C2' 107.2(10) . . ? 
O2 C4 C6 109.9(3) . . ? 
O2 C4 C5 109.8(3) . . ? 
C6 C4 C5 112.9(4) . . ? 
O3 C7 C9 110.0(3) . . ? 
O3 C7 C8 110.0(3) . . ? 
C9 C7 C8 113.1(3) . . ? 
C11 C10 C11 119.7(7) 7_565 . ? 
C11 C10 O4 106.8(4) 7_565 . ? 
C11 C10 O4 106.8(4) . . ? 
C11 C10' C11 122.5(11) . 7_565 ? 
C11 C10' O4 107.3(7) . . ? 
C11 C10' O4 107.3(7) 7_565 . ? 

_refine_diff_density_max    0.283 
_refine_diff_density_min   -0.299 
_refine_diff_density_rms    0.048 


data_2 

_database_code_CSD	183239


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C24 H60 O9 Cl Al5'
_chemical_formula_weight          663.07 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'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'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Al'  'Al'   0.2130   0.2455 
'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/c 

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

_cell_length_a                    20.331(2) 
_cell_length_b                    9.3818(10) 
_cell_length_c                    20.680(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  109.252(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      3723.9(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       10.63 
_cell_measurement_theta_max       23.98 

_exptl_crystal_description        prisms 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.67 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.23 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.183 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1432 
_exptl_absorpt_coefficient_mu     2.392 
_exptl_absorpt_correction_type    Ellipsoidal 
_exptl_absorpt_correction_T_min   0.4106 
_exptl_absorpt_correction_T_max   0.6083 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5710 
_diffrn_reflns_av_R_equivalents   0.0414 
_diffrn_reflns_av_sigmaI/netI     0.0398 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.30 
_diffrn_reflns_theta_max          60.02 
_reflns_number_total              5530 
_reflns_number_observed           4496 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 291 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+6.1342P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00008(7) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5239 
_refine_ls_number_parameters      372 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0817 
_refine_ls_R_factor_obs           0.0658 
_refine_ls_wR_factor_all          0.2093 
_refine_ls_wR_factor_obs          0.1841 
_refine_ls_goodness_of_fit_all    1.062 
_refine_ls_goodness_of_fit_obs    1.096 
_refine_ls_restrained_S_all       1.119 
_refine_ls_restrained_S_obs       1.095 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Al1 Al 0.5000 0.7441(2) 0.2500 0.0228(4) Uani 1 d S . 
Al2 Al 0.39397(6) 0.51678(13) 0.22368(6) 0.0264(3) Uani 1 d D . 
H2 H 0.3172(12) 0.4940(56) 0.2100(26) 0.042(14) Uiso 1 d D . 
Al3 Al 0.49099(6) 0.51855(13) 0.14545(6) 0.0273(3) Uani 1 d D . 
H3 H 0.4814(24) 0.4862(53) 0.0715(13) 0.036(13) Uiso 1 d D . 
Cl Cl 0.5000 0.9773(2) 0.2500 0.0467(4) Uani 1 d S . 
O O 0.5000 0.5476(4) 0.2500 0.0221(8) Uani 1 d S . 
O1 O 0.39987(14) 0.7093(3) 0.22019(14) 0.0259(6) Uani 1 d . . 
O2 O 0.49654(15) 0.7110(3) 0.15515(14) 0.0269(6) Uani 1 d . . 
O3 O 0.41203(14) 0.4344(3) 0.15128(13) 0.0279(6) Uani 1 d . . 
O4 O 0.57532(14) 0.4394(3) 0.19029(14) 0.0275(6) Uani 1 d . . 
C1 C 0.3453(2) 0.8156(5) 0.1968(2) 0.0360(10) Uani 1 d . . 
H1A H 0.3664(2) 0.9038(5) 0.1850(2) 0.043 Uiso 1 calc R . 
C2 C 0.3171(3) 0.8524(7) 0.2545(3) 0.0568(15) Uani 1 d . . 
H2A H 0.3555(3) 0.8837(7) 0.2947(3) 0.085 Uiso 1 calc R . 
H2B H 0.2949(3) 0.7681(7) 0.2662(3) 0.085 Uiso 1 calc R . 
H2C H 0.2827(3) 0.9293(7) 0.2395(3) 0.085 Uiso 1 calc R . 
C3 C 0.2873(3) 0.7657(6) 0.1320(3) 0.0535(14) Uani 1 d . . 
H3A H 0.3075(3) 0.7431(6) 0.0962(3) 0.080 Uiso 1 calc R . 
H3B H 0.2527(3) 0.8417(6) 0.1159(3) 0.080 Uiso 1 calc R . 
H3C H 0.2649(3) 0.6806(6) 0.1426(3) 0.080 Uiso 1 calc R . 
C4 C 0.5011(3) 0.8176(5) 0.1063(2) 0.0380(11) Uani 1 d . . 
H4A H 0.5193(3) 0.9073(5) 0.1321(2) 0.046 Uiso 1 calc R . 
C5 C 0.4295(3) 0.8485(7) 0.0567(3) 0.061(2) Uani 1 d . . 
H5A H 0.3986(3) 0.8769(7) 0.0822(3) 0.091 Uiso 1 calc R . 
H5B H 0.4109(3) 0.7627(7) 0.0298(3) 0.091 Uiso 1 calc R . 
H5C H 0.4324(3) 0.9258(7) 0.0259(3) 0.091 Uiso 1 calc R . 
C6 C 0.5518(3) 0.7725(6) 0.0695(3) 0.0541(14) Uani 1 d . . 
H6A H 0.5976(3) 0.7534(6) 0.1034(3) 0.081 Uiso 1 calc R . 
H6B H 0.5559(3) 0.8492(6) 0.0388(3) 0.081 Uiso 1 calc R . 
H6C H 0.5344(3) 0.6861(6) 0.0427(3) 0.081 Uiso 1 calc R . 
C7 C 0.3703(2) 0.3344(5) 0.0999(2) 0.0354(10) Uani 1 d . . 
H7A H 0.3999(2) 0.2987(5) 0.0731(2) 0.042 Uiso 1 calc R . 
C8 C 0.3082(3) 0.4096(6) 0.0508(3) 0.0511(13) Uani 1 d . . 
H8A H 0.3242(3) 0.4900(6) 0.0296(3) 0.077 Uiso 1 calc R . 
H8B H 0.2781(3) 0.4448(6) 0.0758(3) 0.077 Uiso 1 calc R . 
H8C H 0.2821(3) 0.3428(6) 0.0152(3) 0.077 Uiso 1 calc R . 
C9 C 0.3510(3) 0.2085(6) 0.1353(3) 0.0547(14) Uani 1 d . . 
H9A H 0.3935(3) 0.1645(6) 0.1663(3) 0.082 Uiso 1 calc R . 
H9B H 0.3255(3) 0.1385(6) 0.1009(3) 0.082 Uiso 1 calc R . 
H9C H 0.3216(3) 0.2406(6) 0.1616(3) 0.082 Uiso 1 calc R . 
C10 C 0.6172(2) 0.3446(5) 0.1635(2) 0.0341(10) Uani 1 d . . 
H10A H 0.6604(2) 0.3198(5) 0.2020(2) 0.041 Uiso 1 calc R . 
C11 C 0.6387(3) 0.4188(6) 0.1087(2) 0.0412(11) Uani 1 d . . 
H11A H 0.6643(3) 0.5062(6) 0.1275(2) 0.062 Uiso 1 calc R . 
H11B H 0.5971(3) 0.4430(6) 0.0700(2) 0.062 Uiso 1 calc R . 
H11C H 0.6687(3) 0.3554(6) 0.0930(2) 0.062 Uiso 1 calc R . 
C12 C 0.5776(3) 0.2094(5) 0.1385(3) 0.0465(12) Uani 1 d . . 
H12A H 0.5649(3) 0.1657(5) 0.1759(3) 0.070 Uiso 1 calc R . 
H12B H 0.6067(3) 0.1432(5) 0.1233(3) 0.070 Uiso 1 calc R . 
H12C H 0.5352(3) 0.2308(5) 0.1002(3) 0.070 Uiso 1 calc R . 
Al1' Al 0.0000 0.3625(2) 0.2500 0.0263(4) Uani 1 d S . 
Al2' Al 0.10079(7) 0.1395(2) 0.23579(7) 0.0373(4) Uani 1 d D . 
H2' H 0.1726(15) 0.1252(73) 0.2303(31) 0.073(20) Uiso 1 d D . 
Al3' Al 0.04641(7) 0.13317(15) 0.35074(7) 0.0343(3) Uani 1 d D . 
H3' H 0.0737(26) 0.0997(57) 0.4262(12) 0.045(15) Uiso 1 d D . 
Cl' Cl 0.0000 0.5953(3) 0.2500 0.0704(6) Uani 1 d S . 
O' O 0.0000 0.1651(4) 0.2500 0.0269(9) Uani 1 d S . 
O1' O 0.08776(15) 0.3306(3) 0.23191(15) 0.0308(7) Uani 1 d . . 
O2' O 0.04935(15) 0.3264(3) 0.34605(14) 0.0312(7) Uani 1 d . . 
O3' O 0.1122(2) 0.0565(4) 0.3181(2) 0.0381(8) Uani 1 d . . 
O4' O -0.0399(2) 0.0566(4) 0.3395(2) 0.0409(8) Uani 1 d . . 
C1' C 0.1261(3) 0.4399(6) 0.2107(3) 0.0459(12) Uani 1 d . . 
H1'A H 0.0940(3) 0.5232(6) 0.1956(3) 0.055 Uiso 1 calc R . 
C2' C 0.1470(3) 0.3967(7) 0.1506(3) 0.059(2) Uani 1 d . . 
H2'A H 0.1058(3) 0.3658(7) 0.1132(3) 0.089 Uiso 1 calc R . 
H2'B H 0.1805(3) 0.3181(7) 0.1639(3) 0.089 Uiso 1 calc R . 
H2'C H 0.1685(3) 0.4780(7) 0.1355(3) 0.089 Uiso 1 calc R . 
C3' C 0.1858(4) 0.4887(9) 0.2703(4) 0.078(2) Uani 1 d . . 
H3'A H 0.1690(4) 0.5155(9) 0.3079(4) 0.117 Uiso 1 calc R . 
H3'B H 0.2079(4) 0.5713(9) 0.2569(4) 0.117 Uiso 1 calc R . 
H3'C H 0.2199(4) 0.4114(9) 0.2853(4) 0.117 Uiso 1 calc R . 
C4' C 0.0864(3) 0.4300(6) 0.3973(3) 0.0436(12) Uani 1 d . . 
H4'A H 0.0897(3) 0.5204(6) 0.3729(3) 0.052 Uiso 1 calc R . 
C5' C 0.1603(3) 0.3788(8) 0.4352(3) 0.067(2) Uani 1 d . . 
H5'A H 0.1844(3) 0.3598(8) 0.4021(3) 0.101 Uiso 1 calc R . 
H5'B H 0.1584(3) 0.2911(8) 0.4603(3) 0.101 Uiso 1 calc R . 
H5'C H 0.1855(3) 0.4524(8) 0.4674(3) 0.101 Uiso 1 calc R . 
C6' C 0.0461(4) 0.4612(10) 0.4449(4) 0.085(3) Uani 1 d . . 
H6'A H -0.0009(4) 0.4936(10) 0.4183(4) 0.128 Uiso 1 calc R . 
H6'B H 0.0700(4) 0.5358(10) 0.4773(4) 0.128 Uiso 1 calc R . 
H6'C H 0.0429(4) 0.3745(10) 0.4702(4) 0.128 Uiso 1 calc R . 
C7' C 0.1684(3) -0.0450(6) 0.3499(3) 0.0500(13) Uani 1 d . . 
H7'A H 0.1864(3) -0.0800(6) 0.3133(3) 0.060 Uiso 1 calc R . 
C8' C 0.2277(3) 0.0297(8) 0.4032(4) 0.079(2) Uani 1 d . . 
H8'A H 0.2433(3) 0.1108(8) 0.3821(4) 0.118 Uiso 1 calc R . 
H8'B H 0.2665(3) -0.0371(8) 0.4216(4) 0.118 Uiso 1 calc R . 
H8'C H 0.2119(3) 0.0637(8) 0.4404(4) 0.118 Uiso 1 calc R . 
C9' C 0.1408(4) -0.1707(7) 0.3769(4) 0.077(2) Uani 1 d . . 
H9'A H 0.1026(4) -0.2139(7) 0.3399(4) 0.115 Uiso 1 calc R . 
H9'B H 0.1235(4) -0.1401(7) 0.4137(4) 0.115 Uiso 1 calc R . 
H9'C H 0.1781(4) -0.2409(7) 0.3949(4) 0.115 Uiso 1 calc R . 
C10' C -0.0554(3) -0.0350(6) 0.3899(3) 0.0526(14) Uani 1 d . . 
H10B H -0.0101(3) -0.0620(6) 0.4250(3) 0.063 Uiso 1 calc R . 
C11' C -0.0975(4) 0.0419(8) 0.4260(3) 0.071(2) Uani 1 d . . 
H11D H -0.0726(4) 0.1281(8) 0.4477(3) 0.107 Uiso 1 calc R . 
H11E H -0.1047(4) -0.0204(8) 0.4612(3) 0.107 Uiso 1 calc R . 
H11F H -0.1427(4) 0.0684(8) 0.3930(3) 0.107 Uiso 1 calc R . 
C12' C -0.0894(4) -0.1705(7) 0.3545(4) 0.070(2) Uani 1 d . . 
H12D H -0.0593(4) -0.2154(7) 0.3319(4) 0.105 Uiso 1 calc R . 
H12E H -0.1345(4) -0.1475(7) 0.3203(4) 0.105 Uiso 1 calc R . 
H12F H -0.0965(4) -0.2362(7) 0.3885(4) 0.105 Uiso 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 
Al1 0.0283(8) 0.0160(8) 0.0242(8) 0.000 0.0090(7) 0.000 
Al2 0.0326(6) 0.0213(6) 0.0254(6) 0.0010(5) 0.0097(5) -0.0020(5) 
Al3 0.0307(6) 0.0210(6) 0.0300(7) -0.0024(5) 0.0096(5) -0.0001(5) 
Cl 0.0570(10) 0.0337(9) 0.0505(10) 0.000 0.0193(8) 0.000 
O 0.025(2) 0.018(2) 0.022(2) 0.000 0.0064(15) 0.000 
O1 0.0260(14) 0.0188(14) 0.0323(15) 0.0022(11) 0.0087(12) 0.0032(11) 
O2 0.039(2) 0.0194(14) 0.0241(13) 0.0035(11) 0.0133(12) -0.0010(12) 
O3 0.0310(15) 0.0261(15) 0.0211(14) -0.0049(11) 0.0011(12) -0.0038(12) 
O4 0.0310(15) 0.0255(15) 0.0291(14) -0.0038(12) 0.0138(12) 0.0030(12) 
C1 0.033(2) 0.024(2) 0.048(3) 0.006(2) 0.011(2) 0.009(2) 
C2 0.046(3) 0.055(3) 0.073(4) -0.012(3) 0.025(3) 0.010(3) 
C3 0.042(3) 0.049(3) 0.056(3) 0.010(3) -0.002(2) 0.015(2) 
C4 0.064(3) 0.024(2) 0.031(2) 0.007(2) 0.021(2) -0.001(2) 
C5 0.080(4) 0.060(4) 0.041(3) 0.024(3) 0.019(3) 0.028(3) 
C6 0.078(4) 0.048(3) 0.050(3) 0.006(2) 0.039(3) -0.008(3) 
C7 0.039(2) 0.030(2) 0.030(2) -0.011(2) 0.001(2) -0.008(2) 
C8 0.052(3) 0.045(3) 0.038(3) -0.002(2) -0.009(2) -0.002(2) 
C9 0.064(3) 0.029(3) 0.062(3) -0.002(2) 0.007(3) -0.011(2) 
C10 0.038(2) 0.032(2) 0.036(2) -0.005(2) 0.017(2) 0.008(2) 
C11 0.045(3) 0.046(3) 0.039(3) 0.000(2) 0.024(2) 0.004(2) 
C12 0.062(3) 0.029(3) 0.052(3) -0.009(2) 0.024(3) 0.001(2) 
Al1' 0.0243(8) 0.0278(9) 0.0268(9) 0.000 0.0084(7) 0.000 
Al2' 0.0404(8) 0.0375(8) 0.0300(7) -0.0002(6) 0.0061(6) 0.0097(6) 
Al3' 0.0336(7) 0.0383(8) 0.0289(7) 0.0061(5) 0.0076(5) -0.0038(6) 
Cl' 0.0688(14) 0.0588(13) 0.084(2) 0.000 0.0261(12) 0.000 
O' 0.028(2) 0.026(2) 0.025(2) 0.000 0.006(2) 0.000 
O1' 0.0273(14) 0.034(2) 0.033(2) 0.0038(13) 0.0125(12) -0.0004(12) 
O2' 0.031(2) 0.035(2) 0.0243(14) -0.0052(12) 0.0045(12) -0.0061(13) 
O3' 0.031(2) 0.039(2) 0.036(2) 0.0069(14) -0.0001(13) 0.0069(14) 
O4' 0.045(2) 0.045(2) 0.031(2) 0.0103(14) 0.0100(14) -0.009(2) 
C1' 0.046(3) 0.048(3) 0.052(3) 0.002(2) 0.027(2) -0.010(2) 
C2' 0.058(3) 0.076(4) 0.052(3) 0.004(3) 0.030(3) -0.014(3) 
C3' 0.063(4) 0.103(6) 0.077(4) -0.036(4) 0.036(4) -0.049(4) 
C4' 0.040(3) 0.050(3) 0.037(2) -0.019(2) 0.006(2) -0.009(2) 
C5' 0.048(3) 0.069(4) 0.064(4) -0.015(3) -0.009(3) -0.016(3) 
C6' 0.073(4) 0.129(7) 0.055(4) -0.049(4) 0.025(3) -0.006(4) 
C7' 0.044(3) 0.043(3) 0.052(3) 0.010(2) 0.000(2) 0.015(2) 
C8' 0.041(3) 0.066(4) 0.095(5) 0.009(4) -0.023(3) 0.009(3) 
C9' 0.081(5) 0.046(4) 0.085(5) 0.018(3) 0.001(4) 0.012(3) 
C10' 0.058(3) 0.056(3) 0.044(3) 0.018(3) 0.017(2) -0.015(3) 
C11' 0.101(5) 0.077(5) 0.046(3) 0.012(3) 0.039(3) -0.015(4) 
C12' 0.080(4) 0.053(4) 0.081(5) 0.012(3) 0.034(4) -0.015(3) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Al1 O 1.843(4) . ? 
Al1 O1 1.950(3) 2_655 ? 
Al1 O1 1.950(3) . ? 
Al1 O2 1.964(3) 2_655 ? 
Al1 O2 1.964(3) . ? 
Al1 Cl 2.188(2) . ? 
Al2 H2 1.51(2) . ? 
Al2 O1 1.813(3) . ? 
Al2 O3 1.826(3) . ? 
Al2 O4 1.830(3) 2_655 ? 
Al2 O 2.0623(13) . ? 
Al3 H3 1.51(2) . ? 
Al3 O2 1.816(3) . ? 
Al3 O4 1.817(3) . ? 
Al3 O3 1.828(3) . ? 
Al3 O 2.1262(13) . ? 
O Al2 2.0623(13) 2_655 ? 
O Al3 2.1262(13) 2_655 ? 
O1 C1 1.451(5) . ? 
O2 C4 1.446(5) . ? 
O3 C7 1.461(5) . ? 
O4 C10 1.460(5) . ? 
O4 Al2 1.830(3) 2_655 ? 
C1 C2 1.523(7) . ? 
C1 C3 1.537(7) . ? 
C4 C5 1.506(8) . ? 
C4 C6 1.530(7) . ? 
C7 C9 1.508(7) . ? 
C7 C8 1.509(7) . ? 
C10 C12 1.501(7) . ? 
C10 C11 1.513(6) . ? 
Al1' O' 1.852(4) . ? 
Al1' O2' 1.937(3) . ? 
Al1' O2' 1.937(3) 2 ? 
Al1' O1' 1.963(3) 2 ? 
Al1' O1' 1.963(3) . ? 
Al1' Cl' 2.184(3) . ? 
Al2' H2' 1.51(2) . ? 
Al2' O1' 1.810(3) . ? 
Al2' O4' 1.814(3) 2 ? 
Al2' O3' 1.817(3) . ? 
Al2' O' 2.1772(15) . ? 
Al3' H3' 1.51(2) . ? 
Al3' O2' 1.817(3) . ? 
Al3' O3' 1.833(3) . ? 
Al3' O4' 1.839(3) . ? 
Al3' O' 2.0060(14) . ? 
O' Al3' 2.0060(15) 2 ? 
O' Al2' 2.1772(15) 2 ? 
O1' C1' 1.441(6) . ? 
O2' C4' 1.452(5) . ? 
O3' C7' 1.465(6) . ? 
O4' C10' 1.463(6) . ? 
O4' Al2' 1.814(3) 2 ? 
C1' C3' 1.488(8) . ? 
C1' C2' 1.496(8) . ? 
C4' C6' 1.504(8) . ? 
C4' C5' 1.525(8) . ? 
C7' C9' 1.492(9) . ? 
C7' C8' 1.511(8) . ? 
C10' C11' 1.493(9) . ? 
C10' C12' 1.515(9) . ? 

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 
O Al1 O1 80.37(9) . 2_655 ? 
O Al1 O1 80.37(9) . . ? 
O1 Al1 O1 160.7(2) 2_655 . ? 
O Al1 O2 80.90(9) . 2_655 ? 
O1 Al1 O2 88.17(12) 2_655 2_655 ? 
O1 Al1 O2 88.80(12) . 2_655 ? 
O Al1 O2 80.90(9) . . ? 
O1 Al1 O2 88.80(12) 2_655 . ? 
O1 Al1 O2 88.17(12) . . ? 
O2 Al1 O2 161.8(2) 2_655 . ? 
O Al1 Cl 180.0 . . ? 
O1 Al1 Cl 99.63(9) 2_655 . ? 
O1 Al1 Cl 99.63(9) . . ? 
O2 Al1 Cl 99.10(9) 2_655 . ? 
O2 Al1 Cl 99.10(9) . . ? 
H2 Al2 O1 102.2(20) . . ? 
H2 Al2 O3 105.2(20) . . ? 
O1 Al2 O3 110.80(14) . . ? 
H2 Al2 O4 97.3(19) . 2_655 ? 
O1 Al2 O4 115.34(14) . 2_655 ? 
O3 Al2 O4 122.18(14) . 2_655 ? 
H2 Al2 O 175.8(19) . . ? 
O1 Al2 O 78.10(14) . . ? 
O3 Al2 O 78.49(11) . . ? 
O4 Al2 O 78.88(10) 2_655 . ? 
H3 Al3 O2 107.1(19) . . ? 
H3 Al3 O4 102.7(18) . . ? 
O2 Al3 O4 109.64(14) . . ? 
H3 Al3 O3 99.0(18) . . ? 
O2 Al3 O3 116.48(14) . . ? 
O4 Al3 O3 119.42(14) . . ? 
H3 Al3 O 175.1(19) . . ? 
O2 Al3 O 77.23(14) . . ? 
O4 Al3 O 77.48(10) . . ? 
O3 Al3 O 76.79(10) . . ? 
Al1 O Al2 98.05(11) . . ? 
Al1 O Al2 98.05(11) . 2_655 ? 
Al2 O Al2 163.9(2) . 2_655 ? 
Al1 O Al3 97.36(10) . . ? 
Al2 O Al3 88.94(5) . . ? 
Al2 O Al3 89.00(5) 2_655 . ? 
Al1 O Al3 97.36(10) . 2_655 ? 
Al2 O Al3 89.00(5) . 2_655 ? 
Al2 O Al3 88.94(5) 2_655 2_655 ? 
Al3 O Al3 165.3(2) . 2_655 ? 
C1 O1 Al2 130.1(3) . . ? 
C1 O1 Al1 126.5(3) . . ? 
Al2 O1 Al1 103.29(14) . . ? 
C4 O2 Al3 128.8(3) . . ? 
C4 O2 Al1 126.8(3) . . ? 
Al3 O2 Al1 104.35(14) . . ? 
C7 O3 Al2 130.0(3) . . ? 
C7 O3 Al3 122.7(3) . . ? 
Al2 O3 Al3 106.83(14) . . ? 
C10 O4 Al3 128.7(3) . . ? 
C10 O4 Al2 123.8(3) . 2_655 ? 
Al3 O4 Al2 107.20(14) . 2_655 ? 
O1 C1 C2 109.8(4) . . ? 
O1 C1 C3 111.3(4) . . ? 
C2 C1 C3 111.9(4) . . ? 
O2 C4 C5 109.8(4) . . ? 
O2 C4 C6 111.4(4) . . ? 
C5 C4 C6 111.9(4) . . ? 
O3 C7 C9 109.4(4) . . ? 
O3 C7 C8 110.2(4) . . ? 
C9 C7 C8 113.5(4) . . ? 
O4 C10 C12 109.3(4) . . ? 
O4 C10 C11 110.7(4) . . ? 
C12 C10 C11 112.8(4) . . ? 
O' Al1' O2' 79.92(10) . . ? 
O' Al1' O2' 79.92(10) . 2 ? 
O2' Al1' O2' 159.8(2) . 2 ? 
O' Al1' O1' 81.22(10) . 2 ? 
O2' Al1' O1' 88.51(12) . 2 ? 
O2' Al1' O1' 88.43(12) 2 2 ? 
O' Al1' O1' 81.22(10) . . ? 
O2' Al1' O1' 88.43(12) . . ? 
O2' Al1' O1' 88.51(12) 2 . ? 
O1' Al1' O1' 162.4(2) 2 . ? 
O' Al1' Cl' 180.0 . . ? 
O2' Al1' Cl' 100.08(10) . . ? 
O2' Al1' Cl' 100.08(10) 2 . ? 
O1' Al1' Cl' 98.78(10) 2 . ? 
O1' Al1' Cl' 98.78(10) . . ? 
H2' Al2' O1' 102.5(26) . . ? 
H2' Al2' O4' 107.5(23) . 2 ? 
O1' Al2' O4' 109.8(2) . 2 ? 
H2' Al2' O3' 101.8(24) . . ? 
O1' Al2' O3' 116.0(2) . . ? 
O4' Al2' O3' 117.4(2) 2 . ? 
H2' Al2' O' 176.5(23) . . ? 
O1' Al2' O' 76.49(15) . . ? 
O4' Al2' O' 75.94(12) 2 . ? 
O3' Al2' O' 75.88(12) . . ? 
H3' Al3' O2' 104.8(21) . . ? 
H3' Al3' O3' 103.6(20) . . ? 
O2' Al3' O3' 109.3(2) . . ? 
H3' Al3' O4' 93.4(20) . . ? 
O2' Al3' O4' 115.5(2) . . ? 
O3' Al3' O4' 125.6(2) . . ? 
H3' Al3' O' 173.3(20) . . ? 
O2' Al3' O' 78.9(2) . . ? 
O3' Al3' O' 80.04(12) . . ? 
O4' Al3' O' 79.90(12) . . ? 
Al1' O' Al3' 98.59(12) . 2 ? 
Al1' O' Al3' 98.59(12) . . ? 
Al3' O' Al3' 162.8(2) 2 . ? 
Al1' O' Al2' 96.32(11) . 2 ? 
Al3' O' Al2' 88.99(6) 2 2 ? 
Al3' O' Al2' 89.13(6) . 2 ? 
Al1' O' Al2' 96.32(11) . . ? 
Al3' O' Al2' 89.12(6) 2 . ? 
Al3' O' Al2' 88.99(6) . . ? 
Al2' O' Al2' 167.4(2) 2 . ? 
C1' O1' Al2' 129.2(3) . . ? 
C1' O1' Al1' 124.5(3) . . ? 
Al2' O1' Al1' 105.8(2) . . ? 
C4' O2' Al3' 130.3(3) . . ? 
C4' O2' Al1' 126.8(3) . . ? 
Al3' O2' Al1' 102.4(2) . . ? 
C7' O3' Al2' 122.6(3) . . ? 
C7' O3' Al3' 130.2(3) . . ? 
Al2' O3' Al3' 107.0(2) . . ? 
C10' O4' Al2' 128.1(3) . 2 ? 
C10' O4' Al3' 124.1(3) . . ? 
Al2' O4' Al3' 107.0(2) 2 . ? 
O1' C1' C3' 110.0(5) . . ? 
O1' C1' C2' 113.0(5) . . ? 
C3' C1' C2' 113.2(5) . . ? 
O2' C4' C6' 110.2(4) . . ? 
O2' C4' C5' 110.5(4) . . ? 
C6' C4' C5' 112.4(5) . . ? 
O3' C7' C9' 110.3(5) . . ? 
O3' C7' C8' 110.1(5) . . ? 
C9' C7' C8' 113.7(6) . . ? 
O4' C10' C11' 111.5(5) . . ? 
O4' C10' C12' 108.6(5) . . ? 
C11' C10' C12' 113.7(5) . . ? 

_refine_diff_density_max    0.498 
_refine_diff_density_min   -1.512 
_refine_diff_density_rms    0.090