data_d67 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H8 Al26 As2 B4 O68 O268 Sb3 Si8 Ta' _chemical_formula_weight 3339.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'B' 'B' 0.0013 0.0007 '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' 'Ta' 'Ta' -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.8160 1.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' -0.0300 2.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O2-' 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? 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 4.69950(10) _cell_length_b 11.7790(4) _cell_length_c 20.1671(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1116.36(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.967 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1963 _exptl_absorpt_coefficient_mu 6.843 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 18631 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0149 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 33.15 _reflns_number_total 2209 _reflns_number_gt 1978 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.3718P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0075(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2209 _refine_ls_number_parameters 151 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0222 _refine_ls_R_factor_gt 0.0176 _refine_ls_wR_factor_ref 0.0419 _refine_ls_wR_factor_gt 0.0403 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 AlA Al 0.348(2) 0.7500 0.24931(10) 0.00642(18) Uiso 0.30(3) 2 d SP . . Al1 Al 0.413(6) 0.7500 0.25011(12) 0.00642(18) Uiso 0.42(3) 2 d SP . . AlB Al 0.465(9) 0.7500 0.2507(3) 0.00642(18) Uiso 0.12(5) 2 d SP . . Al2 Al 0.55801(6) 0.61028(2) 0.472362(13) 0.00453(8) Uani 0.9926(16) 1 d P . . Al3 Al 0.05978(5) 0.49104(2) 0.430841(13) 0.00445(8) Uani 0.9900(17) 1 d P . . Al4 Al 0.05696(6) 0.35809(2) 0.288563(13) 0.00589(8) Uani 0.9924(17) 1 d P . . Si1 Si 0.08747(7) 0.7500 0.404975(18) 0.00563(7) Uani 1 2 d S . . Si2 Si 0.58740(5) 0.52501(2) 0.327921(12) 0.00561(6) Uani 1 1 d . . . O1 O2- 0.37688(19) 0.7500 0.45354(5) 0.00582(16) Uani 1 2 d S . . O2 O2- 0.1477(2) 0.7500 0.32501(5) 0.01066(18) Uani 1 2 d S . . O3 O2- 0.89586(13) 0.63937(5) 0.42397(3) 0.00550(12) Uani 1 1 d . . . O4 O2- 0.39912(13) 0.43669(6) 0.28250(3) 0.00579(12) Uani 1 1 d . . . O5 O2- 0.39527(13) 0.55070(5) 0.39328(3) 0.00553(12) Uani 1 1 d . . . O6 O2- 0.88086(13) 0.45479(6) 0.34985(3) 0.00631(12) Uani 1 1 d . . . O7 O2- 0.64639(15) 0.64080(6) 0.28635(3) 0.01080(13) Uani 1 1 d . . . O8 O2- 0.1605(2) 0.2500 0.35081(4) 0.00717(17) Uani 1 2 d S . . O9 O2- 0.25519(13) 0.35121(5) 0.44821(3) 0.00622(12) Uani 1 1 d . . . O10 O2- 0.76073(19) 0.2500 0.27190(5) 0.00696(16) Uani 1 2 d S . . O11 O2- 0.75038(12) 0.46621(5) 0.48795(3) 0.00459(11) Uani 1 1 d . . . B B 0.2254(3) 0.2500 0.41616(7) 0.0056(2) Uani 1 2 d S . . 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 Al2 0.00453(12) 0.00417(13) 0.00487(13) -0.00015(9) -0.00027(8) -0.00018(9) Al3 0.00417(12) 0.00471(13) 0.00447(13) -0.00012(9) -0.00011(8) 0.00005(8) Al4 0.00629(13) 0.00564(14) 0.00574(13) 0.00120(9) -0.00049(9) -0.00009(9) Si1 0.00451(14) 0.00412(15) 0.00825(15) 0.000 -0.00026(11) 0.000 Si2 0.00504(10) 0.00663(11) 0.00515(11) -0.00083(8) 0.00006(8) 0.00005(8) O1 0.0051(4) 0.0042(4) 0.0082(4) 0.000 -0.0013(3) 0.000 O2 0.0111(4) 0.0129(5) 0.0080(4) 0.000 0.0015(3) 0.000 O3 0.0047(3) 0.0044(3) 0.0074(3) -0.0002(2) 0.0003(2) -0.0003(2) O4 0.0051(3) 0.0067(3) 0.0056(3) -0.0009(2) 0.0002(2) 0.0000(2) O5 0.0052(3) 0.0064(3) 0.0050(3) -0.0009(2) 0.00001(19) -0.0008(2) O6 0.0057(3) 0.0075(3) 0.0057(3) -0.0016(2) -0.0005(2) 0.0009(2) O7 0.0122(3) 0.0085(3) 0.0117(3) 0.0020(2) 0.0011(2) -0.0012(2) O8 0.0128(4) 0.0044(4) 0.0044(4) 0.000 -0.0024(3) 0.000 O9 0.0083(3) 0.0044(3) 0.0059(3) -0.0007(2) -0.0018(2) 0.0006(2) O10 0.0059(4) 0.0057(4) 0.0093(4) 0.000 -0.0006(3) 0.000 O11 0.0044(3) 0.0044(3) 0.0050(3) -0.0001(2) -0.0001(2) -0.0001(2) B 0.0053(5) 0.0059(6) 0.0057(5) 0.000 -0.0001(4) 0.000 _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 AlA Al1 0.304(19) . ? AlA AlB 0.55(4) . ? AlA O7 1.752(6) 6_556 ? AlA O7 1.752(6) 4_465 ? AlA O2 1.793(6) . ? AlA AlB 1.80(4) 6_556 ? AlA O7 2.044(8) 7_575 ? AlA O7 2.044(8) . ? AlA Al1 2.047(19) 6_556 ? AlA O2 2.057(7) 6_656 ? AlA AlA 2.34990(12) 6_656 ? AlA AlA 2.34992(14) 6_556 ? Al1 AlB 0.244(19) . ? Al1 O7 1.843(17) 7_575 ? Al1 O7 1.843(17) . ? Al1 O2 1.875(16) 6_656 ? Al1 O7 1.939(19) 6_556 ? Al1 O7 1.939(19) 4_465 ? Al1 O2 1.957(17) . ? Al1 AlA 2.047(19) 6_656 ? Al1 AlB 2.106(19) 6_556 ? Al1 Al1 2.3497(3) 6_556 ? Al1 Al1 2.3498(3) 6_656 ? AlB O7 1.70(2) 7_575 ? AlB O7 1.70(2) . ? AlB O2 1.75(2) 6_656 ? AlB AlA 1.80(3) 6_656 ? AlB Al1 2.106(18) 6_656 ? AlB O7 2.11(3) 6_556 ? AlB O7 2.11(3) 4_465 ? AlB O2 2.11(3) . ? AlB AlB 2.3499(5) 6_656 ? AlB AlB 2.3499(4) 6_556 ? Al2 O9 1.8821(7) 5_666 ? Al2 O11 1.8849(7) 5_666 ? Al2 O1 1.8914(5) . ? Al2 O3 1.8949(7) . ? Al2 O5 1.9029(7) . ? Al2 O11 1.9483(7) . ? Al2 Al3 2.8559(4) . ? Al2 Al3 2.8695(4) 1_655 ? Al2 Al2 2.8791(5) 5_666 ? Al2 Al3 2.9089(4) 5_666 ? Al3 O11 1.8778(7) 1_455 ? Al3 O5 1.8850(7) . ? Al3 O6 1.8860(7) 1_455 ? Al3 O3 1.9144(7) 1_455 ? Al3 O9 1.9181(7) . ? Al3 O11 1.9317(7) 5_666 ? Al3 Al3 2.8533(5) 5_566 ? Al3 Al2 2.8695(4) 1_455 ? Al3 Al2 2.9089(4) 5_666 ? Al4 O8 1.8530(7) . ? Al4 O4 1.8595(7) . ? Al4 O4 1.8605(7) 6_556 ? Al4 O6 1.8736(7) 1_455 ? Al4 O10 1.9162(7) 1_455 ? Al4 O10 2.0062(8) 6_556 ? Al4 Al4 2.5463(6) 7_565 ? Al4 Al4 2.8179(3) 6_556 ? Al4 Al4 2.8179(3) 6_656 ? Si1 O3 1.6296(7) 1_455 ? Si1 O3 1.6296(7) 7_475 ? Si1 O2 1.6374(10) . ? Si1 O1 1.6760(10) . ? Si2 O7 1.6248(7) . ? Si2 O5 1.6261(7) . ? Si2 O4 1.6444(7) . ? Si2 O6 1.6678(7) . ? O1 Al2 1.8914(5) 7_575 ? O2 AlB 1.75(2) 6_556 ? O2 Al1 1.875(16) 6_556 ? O2 AlA 2.057(7) 6_556 ? O3 Si1 1.6296(7) 1_655 ? O3 Al3 1.9144(7) 1_655 ? O4 Al4 1.8604(7) 6_656 ? O6 Al4 1.8737(7) 1_655 ? O6 Al3 1.8859(7) 1_655 ? O7 AlA 1.752(6) 6_656 ? O7 Al1 1.939(19) 6_656 ? O7 AlB 2.11(3) 6_656 ? O8 B 1.3527(16) . ? O8 Al4 1.8530(7) 7_565 ? O9 B 1.3633(9) . ? O9 Al2 1.8821(7) 5_666 ? O10 Al4 1.9162(7) 1_655 ? O10 Al4 1.9162(7) 7_665 ? O10 Al4 2.0061(8) 4 ? O10 Al4 2.0061(8) 6_656 ? O11 Al3 1.8779(6) 1_655 ? O11 Al2 1.8848(7) 5_666 ? O11 Al3 1.9317(7) 5_666 ? B O9 1.3633(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 Al1 AlA AlB 0.2(11) . . ? Al1 AlA O7 124.2(4) . 6_556 ? AlB AlA O7 124.1(4) . 6_556 ? Al1 AlA O7 124.2(4) . 4_465 ? AlB AlA O7 124.1(4) . 4_465 ? O7 AlA O7 94.5(4) 6_556 4_465 ? Al1 AlA O2 118.6(8) . . ? AlB AlA O2 118.8(6) . . ? O7 AlA O2 93.8(4) 6_556 . ? O7 AlA O2 93.8(4) 4_465 . ? Al1 AlA AlB 177.0(9) . 6_556 ? AlB AlA AlB 177.1(4) . 6_556 ? O7 AlA AlB 57.3(3) 6_556 6_556 ? O7 AlA AlB 57.3(3) 4_465 6_556 ? O2 AlA AlB 58.3(3) . 6_556 ? Al1 AlA O7 45.2(4) . 7_575 ? AlB AlA O7 45.3(4) . 7_575 ? O7 AlA O7 169.4(5) 6_556 7_575 ? O7 AlA O7 93.39(9) 4_465 7_575 ? O2 AlA O7 92.81(13) . 7_575 ? AlB AlA O7 133.3(2) 6_556 7_575 ? Al1 AlA O7 45.2(4) . . ? AlB AlA O7 45.3(4) . . ? O7 AlA O7 93.39(9) 6_556 . ? O7 AlA O7 169.4(5) 4_465 . ? O2 AlA O7 92.81(13) . . ? AlB AlA O7 133.3(2) 6_556 . ? O7 AlA O7 78.0(4) 7_575 . ? Al1 AlA Al1 176.6(7) . 6_556 ? AlB AlA Al1 176.8(6) . 6_556 ? O7 AlA Al1 57.4(3) 6_556 6_556 ? O7 AlA Al1 57.4(3) 4_465 6_556 ? O2 AlA Al1 58.0(3) . 6_556 ? AlB AlA Al1 0.3(2) 6_556 6_556 ? O7 AlA Al1 133.1(2) 7_575 6_556 ? O7 AlA Al1 133.1(2) . 6_556 ? Al1 AlA O2 49.8(7) . 6_656 ? AlB AlA O2 49.7(6) . 6_656 ? O7 AlA O2 94.08(10) 6_556 6_656 ? O7 AlA O2 94.08(10) 4_465 6_656 ? O2 AlA O2 168.4(5) . 6_656 ? AlB AlA O2 133.2(4) 6_556 6_656 ? O7 AlA O2 78.3(3) 7_575 6_656 ? O7 AlA O2 78.3(3) . 6_656 ? Al1 AlA O2 133.5(3) 6_556 6_656 ? Al1 AlA AlA 2.4(6) . 6_656 ? AlB AlA AlA 2.2(6) . 6_656 ? O7 AlA AlA 123.1(3) 6_556 6_656 ? O7 AlA AlA 123.1(3) 4_465 6_656 ? O2 AlA AlA 121.0(4) . 6_656 ? AlB AlA AlA 179.3(3) 6_556 6_656 ? O7 AlA AlA 46.4(2) 7_575 6_656 ? O7 AlA AlA 46.4(2) . 6_656 ? Al1 AlA AlA 179.00(14) 6_556 6_656 ? O2 AlA AlA 47.5(2) 6_656 6_656 ? Al1 AlA AlA 176.3(8) . 6_556 ? AlB AlA AlA 176.4(5) . 6_556 ? O7 AlA AlA 57.6(3) 6_556 6_556 ? O7 AlA AlA 57.6(3) 4_465 6_556 ? O2 AlA AlA 57.7(3) . 6_556 ? AlB AlA AlA 0.67(18) 6_556 6_556 ? O7 AlA AlA 133.0(2) 7_575 6_556 ? O7 AlA AlA 133.0(2) . 6_556 ? Al1 AlA AlA 0.35(10) 6_556 6_556 ? O2 AlA AlA 133.9(3) 6_656 6_556 ? AlA AlA AlA 178.7(2) 6_656 6_556 ? AlB Al1 AlA 180(2) . . ? AlB Al1 O7 52.1(11) . 7_575 ? AlA Al1 O7 128.1(8) . 7_575 ? AlB Al1 O7 52.1(11) . . ? AlA Al1 O7 128.1(8) . . ? O7 Al1 O7 88.5(11) 7_575 . ? AlB Al1 O2 56.6(19) . 6_656 ? AlA Al1 O2 123.1(10) . 6_656 ? O7 Al1 O2 88.2(10) 7_575 6_656 ? O7 Al1 O2 88.2(10) . 6_656 ? AlB Al1 O7 131.5(10) . 6_556 ? AlA Al1 O7 48.4(7) . 6_556 ? O7 Al1 O7 176.4(13) 7_575 6_556 ? O7 Al1 O7 94.14(8) . 6_556 ? O2 Al1 O7 94.23(15) 6_656 6_556 ? AlB Al1 O7 131.5(10) . 4_465 ? AlA Al1 O7 48.4(7) . 4_465 ? O7 Al1 O7 94.14(8) 7_575 4_465 ? O7 Al1 O7 176.4(13) . 4_465 ? O2 Al1 O7 94.23(15) 6_656 4_465 ? O7 Al1 O7 83.1(10) 6_556 4_465 ? AlB Al1 O2 127(2) . . ? AlA Al1 O2 53.5(10) . . ? O7 Al1 O2 94.20(9) 7_575 . ? O7 Al1 O2 94.20(9) . . ? O2 Al1 O2 176.6(14) 6_656 . ? O7 Al1 O2 83.3(9) 6_556 . ? O7 Al1 O2 83.3(9) 4_465 . ? AlB Al1 AlA 2.4(18) . 6_656 ? AlA Al1 AlA 177.3(7) . 6_656 ? O7 Al1 AlA 53.2(7) 7_575 6_656 ? O7 Al1 AlA 53.2(7) . 6_656 ? O2 Al1 AlA 54.2(7) 6_656 6_656 ? O7 Al1 AlA 130.3(6) 6_556 6_656 ? O7 Al1 AlA 130.3(6) 4_465 6_656 ? O2 Al1 AlA 129.2(7) . 6_656 ? AlB Al1 AlB 177.7(17) . 6_556 ? AlA Al1 AlB 2.6(8) . 6_556 ? O7 Al1 AlB 126.8(6) 7_575 6_556 ? O7 Al1 AlB 126.8(6) . 6_556 ? O2 Al1 AlB 125.7(8) 6_656 6_556 ? O7 Al1 AlB 49.6(7) 6_556 6_556 ? O7 Al1 AlB 49.6(7) 4_465 6_556 ? O2 Al1 AlB 50.9(6) . 6_556 ? AlA Al1 AlB 179.89(18) 6_656 6_556 ? AlB Al1 Al1 177.4(19) . 6_556 ? AlA Al1 Al1 2.9(6) . 6_556 ? O7 Al1 Al1 126.7(7) 7_575 6_556 ? O7 Al1 Al1 126.7(7) . 6_556 ? O2 Al1 Al1 126.0(8) 6_656 6_556 ? O7 Al1 Al1 49.8(7) 6_556 6_556 ? O7 Al1 Al1 49.8(7) 4_465 6_556 ? O2 Al1 Al1 50.6(6) . 6_556 ? AlA Al1 Al1 179.79(17) 6_656 6_556 ? AlB Al1 Al1 0.3(2) 6_556 6_556 ? AlB Al1 Al1 2.8(17) . 6_656 ? AlA Al1 Al1 176.9(8) . 6_656 ? O7 Al1 Al1 53.4(7) 7_575 6_656 ? O7 Al1 Al1 53.4(7) . 6_656 ? O2 Al1 Al1 53.8(7) 6_656 6_656 ? O7 Al1 Al1 130.1(6) 6_556 6_656 ? O7 Al1 Al1 130.1(6) 4_465 6_656 ? O2 Al1 Al1 129.6(7) . 6_656 ? AlA Al1 Al1 0.44(9) 6_656 6_656 ? AlB Al1 Al1 179.45(19) 6_556 6_656 ? Al1 Al1 Al1 179.8(2) 6_556 6_656 ? Al1 AlB AlA 0.2(13) . . ? Al1 AlB O7 121.4(15) . 7_575 ? AlA AlB O7 121.5(13) . 7_575 ? Al1 AlB O7 121.4(15) . . ? AlA AlB O7 121.5(13) . . ? O7 AlB O7 98.0(17) 7_575 . ? Al1 AlB O2 117(2) . 6_656 ? AlA AlB O2 116.5(14) . 6_656 ? O7 AlB O2 97.0(16) 7_575 6_656 ? O7 AlB O2 97.0(16) . 6_656 ? Al1 AlB AlA 177(2) . 6_656 ? AlA AlB AlA 177.1(7) . 6_656 ? O7 AlB AlA 59.9(13) 7_575 6_656 ? O7 AlB AlA 59.9(13) . 6_656 ? O2 AlB AlA 60.6(12) 6_656 6_656 ? Al1 AlB Al1 176.9(19) . 6_656 ? AlA AlB Al1 176.7(7) . 6_656 ? O7 AlB Al1 60.1(13) 7_575 6_656 ? O7 AlB Al1 60.1(13) . 6_656 ? O2 AlB Al1 60.1(12) 6_656 6_656 ? AlA AlB Al1 0.44(13) 6_656 6_656 ? Al1 AlB O7 43.5(11) . 6_556 ? AlA AlB O7 43.5(8) . 6_556 ? O7 AlB O7 165(2) 7_575 6_556 ? O7 AlB O7 92.6(4) . 6_556 ? O2 AlB O7 92.3(5) 6_656 6_556 ? AlA AlB O7 135.1(8) 6_656 6_556 ? Al1 AlB O7 134.9(8) 6_656 6_556 ? Al1 AlB O7 43.5(11) . 4_465 ? AlA AlB O7 43.5(8) . 4_465 ? O7 AlB O7 92.6(4) 7_575 4_465 ? O7 AlB O7 165(2) . 4_465 ? O2 AlB O7 92.3(5) 6_656 4_465 ? AlA AlB O7 135.1(8) 6_656 4_465 ? Al1 AlB O7 134.9(8) 6_656 4_465 ? O7 AlB O7 75.2(13) 6_556 4_465 ? Al1 AlB O2 47.9(19) . . ? AlA AlB O2 48.1(10) . . ? O7 AlB O2 93.1(4) 7_575 . ? O7 AlB O2 93.1(4) . . ? O2 AlB O2 165(2) 6_656 . ? AlA AlB O2 134.8(10) 6_656 . ? Al1 AlB O2 135.2(10) 6_656 . ? O7 AlB O2 75.6(13) 6_556 . ? O7 AlB O2 75.6(13) 4_465 . ? Al1 AlB AlB 177(2) . 6_656 ? AlA AlB AlB 176.4(8) . 6_656 ? O7 AlB AlB 60.2(13) 7_575 6_656 ? O7 AlB AlB 60.2(13) . 6_656 ? O2 AlB AlB 59.9(12) 6_656 6_656 ? AlA AlB AlB 0.67(9) 6_656 6_656 ? Al1 AlB AlB 0.23(18) 6_656 6_656 ? O7 AlB AlB 134.8(8) 6_556 6_656 ? O7 AlB AlB 134.8(8) 4_465 6_656 ? O2 AlB AlB 135.5(10) . 6_656 ? Al1 AlB AlB 2.0(15) . 6_556 ? AlA AlB AlB 2.2(3) . 6_556 ? O7 AlB AlB 120.4(12) 7_575 6_556 ? O7 AlB AlB 120.4(12) . 6_556 ? O2 AlB AlB 118.8(14) 6_656 6_556 ? AlA AlB AlB 179.3(5) 6_656 6_556 ? Al1 AlB AlB 178.9(4) 6_656 6_556 ? O7 AlB AlB 44.5(9) 6_556 6_556 ? O7 AlB AlB 44.5(9) 4_465 6_556 ? O2 AlB AlB 45.9(8) . 6_556 ? AlB AlB AlB 178.7(6) 6_656 6_556 ? O9 Al2 O11 96.46(3) 5_666 5_666 ? O9 Al2 O1 99.85(3) 5_666 . ? O11 Al2 O1 98.92(3) 5_666 . ? O9 Al2 O3 90.23(3) 5_666 . ? O11 Al2 O3 161.69(3) 5_666 . ? O1 Al2 O3 96.68(3) . . ? O9 Al2 O5 171.76(3) 5_666 . ? O11 Al2 O5 82.56(3) 5_666 . ? O1 Al2 O5 88.38(3) . . ? O3 Al2 O5 88.38(3) . . ? O9 Al2 O11 81.73(3) 5_666 . ? O11 Al2 O11 82.64(3) 5_666 . ? O1 Al2 O11 177.61(4) . . ? O3 Al2 O11 81.48(3) . . ? O5 Al2 O11 90.03(3) . . ? O9 Al2 Al3 138.63(2) 5_666 . ? O11 Al2 Al3 42.19(2) 5_666 . ? O1 Al2 Al3 90.00(3) . . ? O3 Al2 Al3 128.67(2) . . ? O5 Al2 Al3 40.83(2) . . ? O11 Al2 Al3 89.97(2) . . ? O9 Al2 Al3 89.03(2) 5_666 1_655 ? O11 Al2 Al3 121.46(2) 5_666 1_655 ? O1 Al2 Al3 137.49(3) . 1_655 ? O3 Al2 Al3 41.38(2) . 1_655 ? O5 Al2 Al3 84.56(2) . 1_655 ? O11 Al2 Al3 40.491(19) . 1_655 ? Al3 Al2 Al3 110.333(13) . 1_655 ? O9 Al2 Al2 88.64(2) 5_666 5_666 ? O11 Al2 Al2 42.155(19) 5_666 5_666 ? O1 Al2 Al2 141.05(3) . 5_666 ? O3 Al2 Al2 121.42(3) . 5_666 ? O5 Al2 Al2 85.16(2) . 5_666 ? O11 Al2 Al2 40.487(19) . 5_666 ? Al3 Al2 Al2 60.956(11) . 5_666 ? Al3 Al2 Al2 80.037(12) 1_655 5_666 ? O9 Al2 Al3 40.51(2) 5_666 5_666 ? O11 Al2 Al3 89.64(2) 5_666 5_666 ? O1 Al2 Al3 140.32(3) . 5_666 ? O3 Al2 Al3 84.40(2) . 5_666 ? O5 Al2 Al3 131.25(2) . 5_666 ? O11 Al2 Al3 41.220(19) . 5_666 ? Al3 Al2 Al3 120.084(11) . 5_666 ? Al3 Al2 Al3 59.177(10) 1_655 5_666 ? Al2 Al2 Al3 59.128(10) 5_666 5_666 ? O11 Al3 O5 162.21(3) 1_455 . ? O11 Al3 O6 98.67(3) 1_455 1_455 ? O5 Al3 O6 96.27(3) . 1_455 ? O11 Al3 O3 82.82(3) 1_455 1_455 ? O5 Al3 O3 88.12(3) . 1_455 ? O6 Al3 O3 87.97(3) 1_455 1_455 ? O11 Al3 O9 97.17(3) 1_455 . ? O5 Al3 O9 89.60(3) . . ? O6 Al3 O9 100.21(3) 1_455 . ? O3 Al3 O9 171.71(3) 1_455 . ? O11 Al3 O11 83.01(3) 1_455 5_666 ? O5 Al3 O11 81.79(3) . 5_666 ? O6 Al3 O11 177.60(3) 1_455 5_666 ? O3 Al3 O11 90.54(3) 1_455 5_666 ? O9 Al3 O11 81.25(3) . 5_666 ? O11 Al3 Al3 42.22(2) 1_455 5_566 ? O5 Al3 Al3 122.00(3) . 5_566 ? O6 Al3 Al3 140.86(3) 1_455 5_566 ? O3 Al3 Al3 85.65(2) 1_455 5_566 ? O9 Al3 Al3 88.81(2) . 5_566 ? O11 Al3 Al3 40.785(19) 5_666 5_566 ? O11 Al3 Al2 122.11(2) 1_455 . ? O5 Al3 Al2 41.30(2) . . ? O6 Al3 Al2 136.95(2) 1_455 . ? O3 Al3 Al2 84.40(2) 1_455 . ? O9 Al3 Al2 88.64(2) . . ? O11 Al3 Al2 40.938(19) 5_666 . ? Al3 Al3 Al2 80.702(12) 5_566 . ? O11 Al3 Al2 42.35(2) 1_455 1_455 ? O5 Al3 Al2 128.47(2) . 1_455 ? O6 Al3 Al2 89.84(2) 1_455 1_455 ? O3 Al3 Al2 40.87(2) 1_455 1_455 ? O9 Al3 Al2 139.50(2) . 1_455 ? O11 Al3 Al2 90.26(2) 5_666 1_455 ? Al3 Al3 Al2 61.101(11) 5_566 1_455 ? Al2 Al3 Al2 110.334(13) . 1_455 ? O11 Al3 Al2 90.15(2) 1_455 5_666 ? O5 Al3 Al2 84.61(2) . 5_666 ? O6 Al3 Al2 139.78(2) 1_455 5_666 ? O3 Al3 Al2 132.18(2) 1_455 5_666 ? O9 Al3 Al2 39.60(2) . 5_666 ? O11 Al3 Al2 41.652(19) 5_666 5_666 ? Al3 Al3 Al2 59.724(11) 5_566 5_666 ? Al2 Al3 Al2 59.916(11) . 5_666 ? Al2 Al3 Al2 120.824(11) 1_455 5_666 ? O8 Al4 O4 99.18(4) . . ? O8 Al4 O4 165.58(3) . 6_556 ? O4 Al4 O4 92.66(3) . 6_556 ? O8 Al4 O6 94.98(3) . 1_455 ? O4 Al4 O6 97.04(3) . 1_455 ? O4 Al4 O6 91.69(3) 6_556 1_455 ? O8 Al4 O10 81.55(3) . 1_455 ? O4 Al4 O10 161.35(4) . 1_455 ? O4 Al4 O10 84.60(3) 6_556 1_455 ? O6 Al4 O10 101.46(3) 1_455 1_455 ? O8 Al4 O10 81.39(4) . 6_556 ? O4 Al4 O10 82.14(3) . 6_556 ? O4 Al4 O10 92.17(3) 6_556 6_556 ? O6 Al4 O10 176.08(4) 1_455 6_556 ? O10 Al4 O10 79.545(19) 1_455 6_556 ? O8 Al4 Al4 46.60(2) . 7_565 ? O4 Al4 Al4 119.86(2) . 7_565 ? O4 Al4 Al4 119.84(2) 6_556 7_565 ? O6 Al4 Al4 127.45(2) 1_455 7_565 ? O10 Al4 Al4 48.36(2) 1_455 7_565 ? O10 Al4 Al4 50.607(18) 6_556 7_565 ? O8 Al4 Al4 126.37(3) . 6_556 ? O4 Al4 Al4 133.22(2) . 6_556 ? O4 Al4 Al4 40.74(2) 6_556 6_556 ? O6 Al4 Al4 89.76(2) 1_455 6_556 ? O10 Al4 Al4 45.36(2) 1_455 6_556 ? O10 Al4 Al4 93.59(3) 6_556 6_556 ? Al4 Al4 Al4 90.0 7_565 6_556 ? O8 Al4 Al4 98.91(3) . 6_656 ? O4 Al4 Al4 40.77(2) . 6_656 ? O4 Al4 Al4 84.68(2) 6_556 6_656 ? O6 Al4 Al4 137.09(2) 1_455 6_656 ? O10 Al4 Al4 120.60(3) 1_455 6_656 ? O10 Al4 Al4 42.82(2) 6_556 6_656 ? Al4 Al4 Al4 90.0 7_565 6_656 ? Al4 Al4 Al4 112.997(18) 6_556 6_656 ? O3 Si1 O3 106.20(5) 1_455 7_475 ? O3 Si1 O2 109.09(3) 1_455 . ? O3 Si1 O2 109.09(3) 7_475 . ? O3 Si1 O1 108.12(3) 1_455 . ? O3 Si1 O1 108.12(3) 7_475 . ? O2 Si1 O1 115.80(5) . . ? O7 Si2 O5 110.90(4) . . ? O7 Si2 O4 109.60(4) . . ? O5 Si2 O4 105.69(3) . . ? O7 Si2 O6 114.33(4) . . ? O5 Si2 O6 109.66(3) . . ? O4 Si2 O6 106.20(3) . . ? Si1 O1 Al2 118.85(3) . . ? Si1 O1 Al2 118.85(3) . 7_575 ? Al2 O1 Al2 120.95(5) . 7_575 ? Si1 O2 AlB 140.6(13) . 6_556 ? Si1 O2 AlA 158.3(3) . . ? AlB O2 AlA 61.1(10) 6_556 . ? Si1 O2 Al1 133.9(7) . 6_556 ? AlB O2 Al1 6.7(6) 6_556 6_556 ? AlA O2 Al1 67.8(5) . 6_556 ? Si1 O2 Al1 150.5(7) . . ? AlB O2 Al1 68.9(7) 6_556 . ? AlA O2 Al1 7.8(4) . . ? Al1 O2 Al1 75.60(7) 6_556 . ? Si1 O2 AlA 126.8(2) . 6_556 ? AlB O2 AlA 13.8(11) 6_556 6_556 ? AlA O2 AlA 74.88(8) . 6_556 ? Al1 O2 AlA 7.1(5) 6_556 6_556 ? Al1 O2 AlA 82.7(5) . 6_556 ? Si1 O2 AlB 145.2(9) . . ? AlB O2 AlB 74.2(4) 6_556 . ? AlA O2 AlB 13.1(7) . . ? Al1 O2 AlB 80.9(3) 6_556 . ? Al1 O2 AlB 5.3(3) . . ? AlA O2 AlB 88.0(7) 6_556 . ? Si1 O3 Al2 136.77(4) 1_655 . ? Si1 O3 Al3 121.63(4) 1_655 1_655 ? Al2 O3 Al3 97.75(3) . 1_655 ? Si2 O4 Al4 138.04(4) . . ? Si2 O4 Al4 121.96(4) . 6_656 ? Al4 O4 Al4 98.49(3) . 6_656 ? Si2 O5 Al3 136.12(4) . . ? Si2 O5 Al2 121.66(4) . . ? Al3 O5 Al2 97.87(3) . . ? Si2 O6 Al4 119.46(4) . 1_655 ? Si2 O6 Al3 119.08(4) . 1_655 ? Al4 O6 Al3 120.80(3) 1_655 1_655 ? Si2 O7 AlB 140.0(12) . . ? Si2 O7 AlA 157.0(3) . 6_656 ? AlB O7 AlA 62.9(10) . 6_656 ? Si2 O7 Al1 133.5(7) . . ? AlB O7 Al1 6.5(6) . . ? AlA O7 Al1 69.3(4) 6_656 . ? Si2 O7 Al1 149.6(6) . 6_656 ? AlB O7 Al1 70.3(7) . 6_656 ? AlA O7 Al1 7.4(4) 6_656 6_656 ? Al1 O7 Al1 76.78(8) . 6_656 ? Si2 O7 AlA 126.8(2) . . ? AlB O7 AlA 13.2(11) . . ? AlA O7 AlA 76.06(8) 6_656 . ? Al1 O7 AlA 6.7(5) . . ? Al1 O7 AlA 83.5(4) 6_656 . ? Si2 O7 AlB 144.7(8) . 6_656 ? AlB O7 AlB 75.3(4) . 6_656 ? AlA O7 AlB 12.4(6) 6_656 6_656 ? Al1 O7 AlB 81.8(3) . 6_656 ? Al1 O7 AlB 5.0(3) 6_656 6_656 ? AlA O7 AlB 88.5(7) . 6_656 ? B O8 Al4 135.99(2) . . ? B O8 Al4 135.99(2) . 7_565 ? Al4 O8 Al4 86.80(4) . 7_565 ? B O9 Al2 131.48(7) . 5_666 ? B O9 Al3 127.96(7) . . ? Al2 O9 Al3 99.89(3) 5_666 . ? Al4 O10 Al4 83.27(4) 1_655 7_665 ? Al4 O10 Al4 151.05(5) 1_655 4 ? Al4 O10 Al4 91.817(19) 7_665 4 ? Al4 O10 Al4 91.817(19) 1_655 6_656 ? Al4 O10 Al4 151.05(5) 7_665 6_656 ? Al4 O10 Al4 78.78(4) 4 6_656 ? Al3 O11 Al2 158.48(4) 1_655 5_666 ? Al3 O11 Al3 97.00(3) 1_655 5_666 ? Al2 O11 Al3 96.88(3) 5_666 5_666 ? Al3 O11 Al2 97.16(3) 1_655 . ? Al2 O11 Al2 97.36(3) 5_666 . ? Al3 O11 Al2 97.13(3) 5_666 . ? O8 B O9 119.02(6) . 7_565 ? O8 B O9 119.02(6) . . ? O9 B O9 121.95(11) 7_565 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 33.15 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.430 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.076