 
data_sl97 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Al Cs9 O4' 
_chemical_formula_weight          1287.17 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Cs'  'Cs'  -0.3680   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Al'  'Al'   0.0645   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0000 
 '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, -y, z' 
 'x, -y, z+1/2' 
 '-x, y, z+1/2' 
 '-y, x, z' 
 'y, -x, z' 
 'y, x, z+1/2' 
 '-y, -x, z+1/2' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, z+1' 
 '-x+1/2, y+1/2, z+1' 
 '-y+1/2, x+1/2, z+1/2' 
 'y+1/2, -x+1/2, z+1/2' 
 'y+1/2, x+1/2, z+1' 
 '-y+1/2, -x+1/2, z+1' 
 '-x, -y, -z' 
 'x, y, -z' 
 '-x, y, -z-1/2' 
 'x, -y, -z-1/2' 
 'y, -x, -z' 
 '-y, x, -z' 
 '-y, -x, -z-1/2' 
 'y, x, -z-1/2' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 '-x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, -z' 
 'y+1/2, -x+1/2, -z+1/2' 
 '-y+1/2, x+1/2, -z+1/2' 
 '-y+1/2, -x+1/2, -z' 
 'y+1/2, x+1/2, -z' 
 
_cell_length_a                    15.450(3) 
_cell_length_b                    15.450(3) 
_cell_length_c                    12.352(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2948.5(10) 
_cell_formula_units_Z             4 
_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     2.900 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2160 
_exptl_absorpt_coefficient_mu     11.013 
_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_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9106 
_diffrn_reflns_av_R_equivalents   0.2267 
_diffrn_reflns_av_sigmaI/netI     0.0921 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          1.86 
_diffrn_reflns_theta_max          23.75 
_reflns_number_total              605 
_reflns_number_gt                 492 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0000P)²+533.6800P] where P=(Fo²+2Fc²)/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        0.00021(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          605 
_refine_ls_number_parameters      26 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1627 
_refine_ls_R_factor_gt            0.1430 
_refine_ls_wR_factor_ref          0.2851 
_refine_ls_wR_factor_gt           0.2759 
_refine_ls_goodness_of_fit_ref    1.226 
_refine_ls_restrained_S_all       1.226 
_refine_ls_shift/su_max           0.000 
_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 
Cs1 Cs 0.4183(2) 0.0817(2) 0.5000 0.0832(19) Uani 1 4 d S . . 
Cs2 Cs 0.1589(3) 0.3411(3) 0.5000 0.170(5) Uani 1 4 d S . . 
Cs3 Cs 0.2750(3) 0.0000 0.2500 0.145(3) Uani 1 2 d S . . 
Cs4 Cs 0.0000 0.0000 0.0000 0.217(8) Uani 1 8 d S . . 
Al1 Al 0.5000 0.0000 0.2500 0.064(7) Uani 1 8 d S . . 
O1 O 0.4327(14) 0.0673(14) 0.164(3) 0.082(11) Uani 1 2 d S . . 
 
 
_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 
Cs1 O1 3.08(3) 20_556 ? 
Cs1 O1 3.08(3) 4_655 ? 
Cs1 O1 3.08(3) 19_656 ? 
Cs1 O1 3.08(3) 3 ? 
Cs1 Al1 3.567(3) . ? 
Cs1 Al1 3.567(3) 17_656 ? 
Cs1 Cs1 3.570(11) 17_656 ? 
Cs1 Cs2 3.904(6) 11_554 ? 
Cs1 Cs2 3.904(6) 27_546 ? 
Cs1 Cs3 4.004(3) . ? 
Cs1 Cs3 4.004(3) 14 ? 
Cs1 Cs3 4.004(3) 18_556 ? 
Cs2 O1 2.85(3) 10 ? 
Cs2 O1 2.85(3) 25 ? 
Cs2 Cs1 3.904(6) 11_454 ? 
Cs2 Cs1 3.904(6) 27_556 ? 
Cs2 Cs3 4.075(2) 5 ? 
Cs2 Cs3 4.075(2) 10 ? 
Cs2 Cs3 4.075(2) 25 ? 
Cs2 Cs3 4.075(2) 22_556 ? 
Cs3 O1 2.853(16) 20_556 ? 
Cs3 O1 2.853(16) . ? 
Cs3 Al1 3.476(4) . ? 
Cs3 Cs1 4.004(3) 3_554 ? 
Cs3 Cs2 4.075(2) 27_546 ? 
Cs3 Cs2 4.075(2) 25 ? 
Cs3 Cs3 4.916(6) 29 ? 
Cs3 Cs3 4.916(6) 30_545 ? 
Cs3 Cs4 5.252(4) . ? 
Cs3 Cs4 5.252(4) 3 ? 
Cs3 Cs1 5.795(5) 17_656 ? 
Cs4 Cs3 5.252(4) 21 ? 
Cs4 Cs3 5.252(4) 17 ? 
Cs4 Cs3 5.252(4) 5 ? 
Cs4 Cs3 5.252(4) 22 ? 
Cs4 Cs3 5.252(4) 18 ? 
Cs4 Cs3 5.252(4) 2 ? 
Cs4 Cs3 5.252(4) 6 ? 
Al1 O1 1.81(3) 19_656 ? 
Al1 O1 1.81(3) 2_655 ? 
Al1 O1 1.81(3) . ? 
Al1 O1 1.81(3) 20_556 ? 
Al1 Cs3 3.476(4) 30_545 ? 
Al1 Cs3 3.476(4) 29 ? 
Al1 Cs3 3.476(4) 2_655 ? 
Al1 Cs1 3.567(3) 3_554 ? 
Al1 Cs1 3.567(3) 17_656 ? 
Al1 Cs1 3.567(3) 19_656 ? 
O1 Cs2 2.85(3) 25 ? 
O1 Cs3 2.853(16) 29 ? 
O1 Cs1 3.08(3) 3_554 ? 
O1 Cs1 3.08(3) 19_656 ? 
 
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 Cs1 O1 109.1(7) 20_556 4_655 ? 
O1 Cs1 O1 57.1(12) 20_556 19_656 ? 
O1 Cs1 O1 82.5(11) 4_655 19_656 ? 
O1 Cs1 O1 82.5(11) 20_556 3 ? 
O1 Cs1 O1 57.1(12) 4_655 3 ? 
O1 Cs1 O1 109.1(7) 19_656 3 ? 
O1 Cs1 Al1 30.6(6) 20_556 . ? 
O1 Cs1 Al1 106.3(5) 4_655 . ? 
O1 Cs1 Al1 30.6(6) 19_656 . ? 
O1 Cs1 Al1 106.3(5) 3 . ? 
O1 Cs1 Al1 106.3(5) 20_556 17_656 ? 
O1 Cs1 Al1 30.6(6) 4_655 17_656 ? 
O1 Cs1 Al1 106.3(5) 19_656 17_656 ? 
O1 Cs1 Al1 30.6(6) 3 17_656 ? 
Al1 Cs1 Al1 119.94(15) . 17_656 ? 
O1 Cs1 Cs1 54.5(4) 20_556 17_656 ? 
O1 Cs1 Cs1 54.5(4) 4_655 17_656 ? 
O1 Cs1 Cs1 54.5(4) 19_656 17_656 ? 
O1 Cs1 Cs1 54.5(4) 3 17_656 ? 
Al1 Cs1 Cs1 59.97(7) . 17_656 ? 
Al1 Cs1 Cs1 59.97(7) 17_656 17_656 ? 
O1 Cs1 Cs2 99.2(5) 20_556 11_554 ? 
O1 Cs1 Cs2 46.3(6) 4_655 11_554 ? 
O1 Cs1 Cs2 46.3(6) 19_656 11_554 ? 
O1 Cs1 Cs2 99.2(5) 3 11_554 ? 
Al1 Cs1 Cs2 76.77(6) . 11_554 ? 
Al1 Cs1 Cs2 76.77(6) 17_656 11_554 ? 
Cs1 Cs1 Cs2 62.80(8) 17_656 11_554 ? 
O1 Cs1 Cs2 46.3(6) 20_556 27_546 ? 
O1 Cs1 Cs2 99.2(5) 4_655 27_546 ? 
O1 Cs1 Cs2 99.2(5) 19_656 27_546 ? 
O1 Cs1 Cs2 46.3(6) 3 27_546 ? 
Al1 Cs1 Cs2 76.77(6) . 27_546 ? 
Al1 Cs1 Cs2 76.77(6) 17_656 27_546 ? 
Cs1 Cs1 Cs2 62.80(8) 17_656 27_546 ? 
Cs2 Cs1 Cs2 125.59(16) 11_554 27_546 ? 
O1 Cs1 Cs3 45.2(3) 20_556 . ? 
O1 Cs1 Cs3 154.1(4) 4_655 . ? 
O1 Cs1 Cs3 83.3(6) 19_656 . ? 
O1 Cs1 Cs3 108.2(6) 3 . ? 
Al1 Cs1 Cs3 54.29(5) . . ? 
Al1 Cs1 Cs3 138.75(7) 17_656 . ? 
Cs1 Cs1 Cs3 99.68(8) 17_656 . ? 
Cs2 Cs1 Cs3 128.52(7) 11_554 . ? 
Cs2 Cs1 Cs3 62.02(3) 27_546 . ? 
O1 Cs1 Cs3 154.1(4) 20_556 14 ? 
O1 Cs1 Cs3 45.2(3) 4_655 14 ? 
O1 Cs1 Cs3 108.2(6) 19_656 14 ? 
O1 Cs1 Cs3 83.3(6) 3 14 ? 
Al1 Cs1 Cs3 138.75(7) . 14 ? 
Al1 Cs1 Cs3 54.29(5) 17_656 14 ? 
Cs1 Cs1 Cs3 99.68(8) 17_656 14 ? 
Cs2 Cs1 Cs3 62.02(3) 11_554 14 ? 
Cs2 Cs1 Cs3 128.52(7) 27_546 14 ? 
Cs3 Cs1 Cs3 160.65(17) . 14 ? 
O1 Cs1 Cs3 108.2(6) 20_556 18_556 ? 
O1 Cs1 Cs3 83.3(6) 4_655 18_556 ? 
O1 Cs1 Cs3 154.1(4) 19_656 18_556 ? 
O1 Cs1 Cs3 45.2(3) 3 18_556 ? 
Al1 Cs1 Cs3 138.75(7) . 18_556 ? 
Al1 Cs1 Cs3 54.29(5) 17_656 18_556 ? 
Cs1 Cs1 Cs3 99.68(8) 17_656 18_556 ? 
Cs2 Cs1 Cs3 128.52(7) 11_554 18_556 ? 
Cs2 Cs1 Cs3 62.02(3) 27_546 18_556 ? 
Cs3 Cs1 Cs3 100.94(9) . 18_556 ? 
Cs3 Cs1 Cs3 75.74(6) 14 18_556 ? 
O1 Cs2 O1 90.8(13) 10 25 ? 
O1 Cs2 Cs1 51.3(5) 10 11_454 ? 
O1 Cs2 Cs1 51.3(5) 25 11_454 ? 
O1 Cs2 Cs1 51.3(5) 10 27_556 ? 
O1 Cs2 Cs1 51.3(5) 25 27_556 ? 
Cs1 Cs2 Cs1 54.41(16) 11_454 27_556 ? 
O1 Cs2 Cs3 111.4(5) 10 5 ? 
O1 Cs2 Cs3 44.4(3) 25 5 ? 
Cs1 Cs2 Cs3 60.19(8) 11_454 5 ? 
Cs1 Cs2 Cs3 93.11(14) 27_556 5 ? 
O1 Cs2 Cs3 44.4(3) 10 10 ? 
O1 Cs2 Cs3 111.4(5) 25 10 ? 
Cs1 Cs2 Cs3 93.11(14) 11_454 10 ? 
Cs1 Cs2 Cs3 60.19(8) 27_556 10 ? 
Cs3 Cs2 Cs3 151.2(2) 5 10 ? 
O1 Cs2 Cs3 111.4(5) 10 25 ? 
O1 Cs2 Cs3 44.4(3) 25 25 ? 
Cs1 Cs2 Cs3 93.11(14) 11_454 25 ? 
Cs1 Cs2 Cs3 60.19(8) 27_556 25 ? 
Cs3 Cs2 Cs3 74.19(9) 5 25 ? 
Cs3 Cs2 Cs3 98.54(6) 10 25 ? 
O1 Cs2 Cs3 44.4(3) 10 22_556 ? 
O1 Cs2 Cs3 111.4(5) 25 22_556 ? 
Cs1 Cs2 Cs3 60.19(8) 11_454 22_556 ? 
Cs1 Cs2 Cs3 93.11(14) 27_556 22_556 ? 
Cs3 Cs2 Cs3 98.54(6) 5 22_556 ? 
Cs3 Cs2 Cs3 74.19(9) 10 22_556 ? 
Cs3 Cs2 Cs3 151.2(2) 25 22_556 ? 
O1 Cs2 Cs1 134.6(6) 10 . ? 
O1 Cs2 Cs1 134.6(6) 25 . ? 
Cs1 Cs2 Cs1 152.80(8) 11_454 . ? 
Cs1 Cs2 Cs1 152.80(8) 27_556 . ? 
Cs3 Cs2 Cs1 104.42(10) 5 . ? 
Cs3 Cs2 Cs1 104.42(10) 10 . ? 
Cs3 Cs2 Cs1 104.42(10) 25 . ? 
Cs3 Cs2 Cs1 104.42(10) 22_556 . ? 
O1 Cs3 O1 62.7(13) 20_556 . ? 
O1 Cs3 Al1 31.4(7) 20_556 . ? 
O1 Cs3 Al1 31.4(7) . . ? 
O1 Cs3 Cs1 49.9(6) 20_556 . ? 
O1 Cs3 Cs1 72.5(6) . . ? 
Al1 Cs3 Cs1 56.43(7) . . ? 
O1 Cs3 Cs1 72.5(6) 20_556 3_554 ? 
O1 Cs3 Cs1 49.9(6) . 3_554 ? 
Al1 Cs3 Cs1 56.43(7) . 3_554 ? 
Cs1 Cs3 Cs1 112.86(15) . 3_554 ? 
O1 Cs3 Cs2 44.3(7) 20_556 27_546 ? 
O1 Cs3 Cs2 106.7(7) . 27_546 ? 
Al1 Cs3 Cs2 75.49(10) . 27_546 ? 
Cs1 Cs3 Cs2 57.79(10) . 27_546 ? 
Cs1 Cs3 Cs2 104.83(7) 3_554 27_546 ? 
O1 Cs3 Cs2 106.7(7) 20_556 25 ? 
O1 Cs3 Cs2 44.3(7) . 25 ? 
Al1 Cs3 Cs2 75.49(10) . 25 ? 
Cs1 Cs3 Cs2 104.83(7) . 25 ? 
Cs1 Cs3 Cs2 57.79(10) 3_554 25 ? 
Cs2 Cs3 Cs2 150.99(19) 27_546 25 ? 
O1 Cs3 Cs3 69.8(6) 20_556 29 ? 
O1 Cs3 Cs3 30.5(5) . 29 ? 
Al1 Cs3 Cs3 45.0 . 29 ? 
Cs1 Cs3 Cs3 52.13(3) . 29 ? 
Cs1 Cs3 Cs3 80.32(8) 3_554 29 ? 
Cs2 Cs3 Cs3 104.42(10) 27_546 29 ? 
Cs2 Cs3 Cs3 52.90(5) 25 29 ? 
O1 Cs3 Cs3 30.5(5) 20_556 30_545 ? 
O1 Cs3 Cs3 69.8(6) . 30_545 ? 
Al1 Cs3 Cs3 45.0 . 30_545 ? 
Cs1 Cs3 Cs3 80.32(8) . 30_545 ? 
Cs1 Cs3 Cs3 52.13(3) 3_554 30_545 ? 
Cs2 Cs3 Cs3 52.90(5) 27_546 30_545 ? 
Cs2 Cs3 Cs3 104.42(10) 25 30_545 ? 
Cs3 Cs3 Cs3 90.0 29 30_545 ? 
O1 Cs3 Cs4 155.4(5) 20_556 . ? 
O1 Cs3 Cs4 118.2(7) . . ? 
Al1 Cs3 Cs4 143.99(3) . . ? 
Cs1 Cs3 Cs4 154.26(10) . . ? 
Cs1 Cs3 Cs4 89.65(5) 3_554 . ? 
Cs2 Cs3 Cs4 130.40(11) 27_546 . ? 
Cs2 Cs3 Cs4 75.94(6) 25 . ? 
Cs3 Cs3 Cs4 124.888(14) 29 . ? 
Cs3 Cs3 Cs4 124.888(14) 30_545 . ? 
O1 Cs3 Cs4 118.2(7) 20_556 3 ? 
O1 Cs3 Cs4 155.4(5) . 3 ? 
Al1 Cs3 Cs4 143.99(3) . 3 ? 
Cs1 Cs3 Cs4 89.65(5) . 3 ? 
Cs1 Cs3 Cs4 154.26(10) 3_554 3 ? 
Cs2 Cs3 Cs4 75.94(6) 27_546 3 ? 
Cs2 Cs3 Cs4 130.40(11) 25 3 ? 
Cs3 Cs3 Cs4 124.888(14) 29 3 ? 
Cs3 Cs3 Cs4 124.888(14) 30_545 3 ? 
Cs4 Cs3 Cs4 72.02(6) . 3 ? 
O1 Cs3 Cs1 12.7(6) 20_556 17_656 ? 
O1 Cs3 Cs1 65.1(7) . 17_656 ? 
Al1 Cs3 Cs1 35.15(3) . 17_656 ? 
Cs1 Cs3 Cs1 37.39(11) . 17_656 ? 
Cs1 Cs3 Cs1 83.70(7) 3_554 17_656 ? 
Cs2 Cs3 Cs1 42.28(9) 27_546 17_656 ? 
Cs2 Cs3 Cs1 109.28(10) 25 17_656 ? 
Cs3 Cs3 Cs1 64.90(2) 29 17_656 ? 
Cs3 Cs3 Cs1 42.93(4) 30_545 17_656 ? 
Cs4 Cs3 Cs1 167.09(3) . 17_656 ? 
Cs4 Cs3 Cs1 110.37(2) 3 17_656 ? 
Cs3 Cs4 Cs3 110.22(3) 21 . ? 
Cs3 Cs4 Cs3 69.78(3) 21 17 ? 
Cs3 Cs4 Cs3 180.0 . 17 ? 
Cs3 Cs4 Cs3 180.00(5) 21 5 ? 
Cs3 Cs4 Cs3 69.78(3) . 5 ? 
Cs3 Cs4 Cs3 110.22(3) 17 5 ? 
Cs3 Cs4 Cs3 107.98(6) 21 22 ? 
Cs3 Cs4 Cs3 110.22(3) . 22 ? 
Cs3 Cs4 Cs3 69.78(3) 17 22 ? 
Cs3 Cs4 Cs3 72.02(6) 5 22 ? 
Cs3 Cs4 Cs3 69.78(3) 21 18 ? 
Cs3 Cs4 Cs3 72.02(6) . 18 ? 
Cs3 Cs4 Cs3 107.98(6) 17 18 ? 
Cs3 Cs4 Cs3 110.22(3) 5 18 ? 
Cs3 Cs4 Cs3 69.78(3) 22 18 ? 
Cs3 Cs4 Cs3 110.22(3) 21 2 ? 
Cs3 Cs4 Cs3 107.98(6) . 2 ? 
Cs3 Cs4 Cs3 72.02(6) 17 2 ? 
Cs3 Cs4 Cs3 69.78(3) 5 2 ? 
Cs3 Cs4 Cs3 110.22(3) 22 2 ? 
Cs3 Cs4 Cs3 180.00(5) 18 2 ? 
Cs3 Cs4 Cs3 72.02(6) 21 6 ? 
Cs3 Cs4 Cs3 69.78(3) . 6 ? 
Cs3 Cs4 Cs3 110.22(3) 17 6 ? 
Cs3 Cs4 Cs3 107.98(6) 5 6 ? 
Cs3 Cs4 Cs3 180.00(5) 22 6 ? 
Cs3 Cs4 Cs3 110.22(3) 18 6 ? 
Cs3 Cs4 Cs3 69.78(3) 2 6 ? 
O1 Al1 O1 110.0(10) 19_656 2_655 ? 
O1 Al1 O1 110.0(10) 19_656 . ? 
O1 Al1 O1 108(2) 2_655 . ? 
O1 Al1 O1 108(2) 19_656 20_556 ? 
O1 Al1 O1 110.0(10) 2_655 20_556 ? 
O1 Al1 O1 110.0(10) . 20_556 ? 
O1 Al1 Cs3 125.0(5) 19_656 . ? 
O1 Al1 Cs3 125.0(5) 2_655 . ? 
O1 Al1 Cs3 55.0(5) . . ? 
O1 Al1 Cs3 55.0(5) 20_556 . ? 
O1 Al1 Cs3 125.0(5) 19_656 30_545 ? 
O1 Al1 Cs3 55.0(5) 2_655 30_545 ? 
O1 Al1 Cs3 125.0(5) . 30_545 ? 
O1 Al1 Cs3 55.0(5) 20_556 30_545 ? 
Cs3 Al1 Cs3 90.0 . 30_545 ? 
O1 Al1 Cs3 55.0(5) 19_656 29 ? 
O1 Al1 Cs3 125.0(5) 2_655 29 ? 
O1 Al1 Cs3 55.0(5) . 29 ? 
O1 Al1 Cs3 125.0(5) 20_556 29 ? 
Cs3 Al1 Cs3 90.0 . 29 ? 
Cs3 Al1 Cs3 180.0 30_545 29 ? 
O1 Al1 Cs3 55.0(5) 19_656 2_655 ? 
O1 Al1 Cs3 55.0(5) 2_655 2_655 ? 
O1 Al1 Cs3 125.0(5) . 2_655 ? 
O1 Al1 Cs3 125.0(5) 20_556 2_655 ? 
Cs3 Al1 Cs3 180.0 . 2_655 ? 
Cs3 Al1 Cs3 90.0 30_545 2_655 ? 
Cs3 Al1 Cs3 90.0 29 2_655 ? 
O1 Al1 Cs1 155.8(10) 19_656 3_554 ? 
O1 Al1 Cs1 59.6(8) 2_655 3_554 ? 
O1 Al1 Cs1 59.6(8) . 3_554 ? 
O1 Al1 Cs1 95.7(10) 20_556 3_554 ? 
Cs3 Al1 Cs1 69.28(5) . 3_554 ? 
Cs3 Al1 Cs1 69.28(5) 30_545 3_554 ? 
Cs3 Al1 Cs1 110.72(5) 29 3_554 ? 
Cs3 Al1 Cs1 110.72(5) 2_655 3_554 ? 
O1 Al1 Cs1 59.6(8) 19_656 17_656 ? 
O1 Al1 Cs1 95.7(10) 2_655 17_656 ? 
O1 Al1 Cs1 155.8(10) . 17_656 ? 
O1 Al1 Cs1 59.6(8) 20_556 17_656 ? 
Cs3 Al1 Cs1 110.72(5) . 17_656 ? 
Cs3 Al1 Cs1 69.28(5) 30_545 17_656 ? 
Cs3 Al1 Cs1 110.72(5) 29 17_656 ? 
Cs3 Al1 Cs1 69.28(5) 2_655 17_656 ? 
Cs1 Al1 Cs1 138.55(10) 3_554 17_656 ? 
O1 Al1 Cs1 59.6(8) 19_656 . ? 
O1 Al1 Cs1 155.8(10) 2_655 . ? 
O1 Al1 Cs1 95.7(10) . . ? 
O1 Al1 Cs1 59.6(8) 20_556 . ? 
Cs3 Al1 Cs1 69.28(5) . . ? 
Cs3 Al1 Cs1 110.72(5) 30_545 . ? 
Cs3 Al1 Cs1 69.28(5) 29 . ? 
Cs3 Al1 Cs1 110.72(5) 2_655 . ? 
Cs1 Al1 Cs1 138.55(10) 3_554 . ? 
Cs1 Al1 Cs1 60.06(15) 17_656 . ? 
O1 Al1 Cs1 95.7(10) 19_656 19_656 ? 
O1 Al1 Cs1 59.6(8) 2_655 19_656 ? 
O1 Al1 Cs1 59.6(8) . 19_656 ? 
O1 Al1 Cs1 155.8(10) 20_556 19_656 ? 
Cs3 Al1 Cs1 110.72(5) . 19_656 ? 
Cs3 Al1 Cs1 110.72(5) 30_545 19_656 ? 
Cs3 Al1 Cs1 69.28(5) 29 19_656 ? 
Cs3 Al1 Cs1 69.28(5) 2_655 19_656 ? 
Cs1 Al1 Cs1 60.06(15) 3_554 19_656 ? 
Cs1 Al1 Cs1 138.55(10) 17_656 19_656 ? 
Cs1 Al1 Cs1 138.55(10) . 19_656 ? 
Al1 O1 Cs2 170.4(16) . 25 ? 
Al1 O1 Cs3 93.6(9) . 29 ? 
Cs2 O1 Cs3 91.2(7) 25 29 ? 
Al1 O1 Cs3 93.6(9) . . ? 
Cs2 O1 Cs3 91.2(7) 25 . ? 
Cs3 O1 Cs3 119.0(11) 29 . ? 
Al1 O1 Cs1 89.8(10) . 3_554 ? 
Cs2 O1 Cs1 82.3(8) 25 3_554 ? 
Cs3 O1 Cs1 155.5(9) 29 3_554 ? 
Cs3 O1 Cs1 84.9(2) . 3_554 ? 
Al1 O1 Cs1 89.8(10) . 19_656 ? 
Cs2 O1 Cs1 82.3(8) 25 19_656 ? 
Cs3 O1 Cs1 84.9(2) 29 19_656 ? 
Cs3 O1 Cs1 155.5(9) . 19_656 ? 
Cs1 O1 Cs1 70.9(7) 3_554 19_656 ? 
 
_diffrn_measured_fraction_theta_max    0.951 
_diffrn_reflns_theta_full              23.75 
_diffrn_measured_fraction_theta_full   0.951 
_refine_diff_density_max    1.600 
_refine_diff_density_min   -1.328 
_refine_diff_density_rms    0.273 
