data_new2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al Ca0.50 O4 Si' _chemical_formula_weight 139.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' 'Ca' 'Ca' 0.2262 0.3064 '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+1/2, -z' _cell_length_a 8.220(5) _cell_length_b 8.951(5) _cell_length_c 4.828(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(5) _cell_volume 355.2(5) _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 2.601 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 276 _exptl_absorpt_coefficient_mu 1.480 _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 3214 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 29.04 _reflns_number_total 1789 _reflns_number_gt 1788 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0406P)^2^+0.3510P] 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 0.002(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.47(5) _refine_ls_number_reflns 1789 _refine_ls_number_parameters 127 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0244 _refine_ls_R_factor_gt 0.0241 _refine_ls_wR_factor_ref 0.0683 _refine_ls_wR_factor_gt 0.0642 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _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 Ca1 Ca 0.74926(10) 0.47314(9) 0.85540(15) 0.0118(2) Uani 0.919(4) 1 d P . . Ca2 Ca 0.7526(17) 0.4962(11) 0.662(2) 0.024(3) Uiso 0.081(4) 1 d P . . Al1 Al 0.07023(13) 0.34176(16) 0.3974(2) 0.0079(3) Uani 1 1 d . . . Al2 Al 0.56514(13) 0.13918(15) 0.8973(3) 0.0069(3) Uani 1 1 d . . . Si1 Si 0.95079(14) 0.15317(13) 0.9024(2) 0.0074(3) Uani 1 1 d . . . Si2 Si 0.44897(13) 0.32920(14) 0.3900(2) 0.0063(3) Uani 1 1 d . . . O1 O 0.0658(3) 0.1826(4) 0.1703(7) 0.0089(6) Uani 1 1 d . . . O2 O 0.0295(4) -0.0019(3) 0.7630(6) 0.0106(7) Uani 1 1 d . . . O3 O 0.7656(3) 0.1396(3) -0.0006(5) 0.0165(6) Uani 1 1 d . . . O4 O 0.9572(3) 0.3018(4) 0.6939(6) 0.0106(6) Uani 1 1 d . . . O5 O 0.5605(3) 0.2936(4) 0.6601(7) 0.0095(6) Uani 1 1 d . . . O6 O 0.5369(4) 0.4718(4) 0.2226(6) 0.0117(6) Uani 1 1 d . . . O7 O 0.2698(3) 0.3763(3) 0.4783(6) 0.0159(6) Uani 1 1 d . . . O8 O 0.4441(4) 0.1773(4) 0.1883(7) 0.0116(6) 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 Ca1 0.0071(2) 0.0096(3) 0.0186(4) -0.0024(2) -0.0008(5) 0.0000(3) Al1 0.0079(5) 0.0084(8) 0.0074(6) 0.0003(5) -0.0003(4) 0.0008(5) Al2 0.0056(5) 0.0075(7) 0.0075(7) -0.0002(4) 0.0008(4) -0.0006(5) Si1 0.0065(4) 0.0083(7) 0.0076(6) 0.0002(4) -0.0002(4) 0.0004(4) Si2 0.0045(4) 0.0075(6) 0.0070(5) -0.0010(4) -0.0005(4) -0.0001(4) O1 0.0062(11) 0.0113(13) 0.0091(13) -0.0015(12) -0.0036(12) 0.0016(10) O2 0.0066(14) 0.0091(15) 0.0162(14) -0.0017(12) -0.0039(9) -0.0007(9) O3 0.0034(10) 0.0321(15) 0.0139(11) 0.0054(10) 0.0016(10) 0.0005(11) O4 0.0095(10) 0.0113(14) 0.0111(14) 0.0007(11) 0.0013(12) 0.0010(11) O5 0.0118(11) 0.0091(14) 0.0075(12) 0.0022(12) -0.0017(12) -0.0018(10) O6 0.0147(14) 0.0094(13) 0.0108(13) 0.0028(11) -0.0030(9) -0.0002(12) O7 0.0073(12) 0.0256(14) 0.0146(12) -0.0097(10) -0.0006(10) 0.0035(11) O8 0.0151(12) 0.0084(12) 0.0112(14) -0.0029(11) -0.0002(13) -0.0033(11) _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 Ca1 Ca2 0.954(11) . ? Ca1 O1 2.417(3) 2_656 ? Ca1 O5 2.425(3) . ? Ca1 O4 2.425(3) . ? Ca1 O8 2.431(4) 2_656 ? Ca1 O6 2.488(4) 1_556 ? Ca1 O2 2.599(3) 2_657 ? Ca1 O3 3.068(4) 1_556 ? Ca1 Si1 3.1691(19) 2_757 ? Ca1 Al2 3.211(2) 2_657 ? Ca1 Si1 3.316(2) . ? Ca1 Al2 3.357(2) . ? Ca2 O1 2.380(12) 2_656 ? Ca2 O8 2.400(13) 2_656 ? Ca2 O5 2.405(13) . ? Ca2 O4 2.425(13) . ? Ca2 O2 2.726(14) 2_656 ? Ca2 O6 2.775(13) . ? Ca2 Si2 3.193(13) . ? Ca2 Al1 3.220(14) 1_655 ? Ca2 Si2 3.419(11) 2_656 ? Ca2 Al1 3.431(11) 2_656 ? Ca2 Si1 3.512(12) 2_757 ? Al1 O7 1.714(3) . ? Al1 O4 1.744(3) 1_455 ? Al1 O2 1.797(3) 2_556 ? Al1 O1 1.798(4) . ? Al1 Ca2 3.220(14) 1_455 ? Al1 Ca2 3.431(11) 2_646 ? Al1 Ca1 3.638(2) 1_455 ? Al2 O3 1.720(3) 1_556 ? Al2 O8 1.755(4) 1_556 ? Al2 O5 1.796(4) . ? Al2 O6 1.812(4) 2_646 ? Al2 Ca1 3.211(2) 2_647 ? Al2 Ca2 3.602(13) 2_647 ? Si1 O3 1.597(3) 1_556 ? Si1 O1 1.624(3) 1_656 ? Si1 O4 1.669(4) . ? Si1 O2 1.672(3) 1_655 ? Si1 Ca1 3.1691(19) 2_747 ? Si1 Ca2 3.512(12) 2_747 ? Si2 O7 1.590(3) . ? Si2 O5 1.626(3) . ? Si2 O8 1.673(4) . ? Si2 O6 1.675(3) . ? Si2 Ca2 3.419(12) 2_646 ? O1 Si1 1.624(3) 1_454 ? O1 Ca2 2.380(12) 2_646 ? O1 Ca1 2.417(3) 2_646 ? O2 Si1 1.672(3) 1_455 ? O2 Al1 1.797(3) 2_546 ? O2 Ca1 2.599(3) 2_647 ? O2 Ca2 2.726(14) 2_646 ? O3 Si1 1.597(3) 1_554 ? O3 Al2 1.720(3) 1_554 ? O3 Ca1 3.068(4) 1_554 ? O4 Al1 1.744(3) 1_655 ? O6 Al2 1.812(4) 2_656 ? O6 Ca1 2.488(4) 1_554 ? O8 Al2 1.755(4) 1_554 ? O8 Ca2 2.400(13) 2_646 ? O8 Ca1 2.431(4) 2_646 ? 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 Ca2 Ca1 O1 76.3(7) . 2_656 ? Ca2 Ca1 O5 77.4(7) . . ? O1 Ca1 O5 153.73(15) 2_656 . ? Ca2 Ca1 O4 78.6(7) . . ? O1 Ca1 O4 91.76(14) 2_656 . ? O5 Ca1 O4 84.66(10) . . ? Ca2 Ca1 O8 76.8(7) . 2_656 ? O1 Ca1 O8 79.85(9) 2_656 2_656 ? O5 Ca1 O8 92.62(14) . 2_656 ? O4 Ca1 O8 155.26(13) . 2_656 ? Ca2 Ca1 O6 135.8(8) . 1_556 ? O1 Ca1 O6 118.79(13) 2_656 1_556 ? O5 Ca1 O6 79.91(13) . 1_556 ? O4 Ca1 O6 136.10(11) . 1_556 ? O8 Ca1 O6 66.84(12) 2_656 1_556 ? Ca2 Ca1 O2 130.8(8) . 2_657 ? O1 Ca1 O2 61.92(10) 2_656 2_657 ? O5 Ca1 O2 141.33(11) . 2_657 ? O4 Ca1 O2 77.83(11) . 2_657 ? O8 Ca1 O2 117.03(11) 2_656 2_657 ? O6 Ca1 O2 89.21(10) 1_556 2_657 ? Ca2 Ca1 O3 115.5(6) . 1_556 ? O1 Ca1 O3 137.63(11) 2_656 1_556 ? O5 Ca1 O3 58.09(9) . 1_556 ? O4 Ca1 O3 55.01(10) . 1_556 ? O8 Ca1 O3 141.23(11) 2_656 1_556 ? O6 Ca1 O3 82.22(10) 1_556 1_556 ? O2 Ca1 O3 83.83(8) 2_657 1_556 ? Ca2 Ca1 Si1 103.2(8) . 2_757 ? O1 Ca1 Si1 30.13(8) 2_656 2_757 ? O5 Ca1 Si1 168.07(8) . 2_757 ? O4 Ca1 Si1 83.80(9) . 2_757 ? O8 Ca1 Si1 99.12(10) 2_656 2_757 ? O6 Ca1 Si1 106.58(10) 1_556 2_757 ? O2 Ca1 Si1 31.79(7) 2_657 2_757 ? O3 Ca1 Si1 112.15(7) 1_556 2_757 ? Ca2 Ca1 Al2 106.6(8) . 2_657 ? O1 Ca1 Al2 99.57(9) 2_656 2_657 ? O5 Ca1 Al2 86.34(9) . 2_657 ? O4 Ca1 Al2 168.34(9) . 2_657 ? O8 Ca1 Al2 32.67(9) 2_656 2_657 ? O6 Ca1 Al2 34.18(8) 1_556 2_657 ? O2 Ca1 Al2 105.06(9) 2_657 2_657 ? O3 Ca1 Al2 113.66(7) 1_556 2_657 ? Si1 Ca1 Al2 104.69(6) 2_757 2_657 ? Ca2 Ca1 Si1 103.8(7) . . ? O1 Ca1 Si1 111.05(9) 2_656 . ? O5 Ca1 Si1 76.94(9) . . ? O4 Ca1 Si1 28.82(8) . . ? O8 Ca1 Si1 169.00(9) 2_656 . ? O6 Ca1 Si1 107.31(9) 1_556 . ? O2 Ca1 Si1 71.11(7) 2_657 . ? O3 Ca1 Si1 28.63(6) 1_556 . ? Si1 Ca1 Si1 91.45(5) 2_757 . ? Al2 Ca1 Si1 140.92(5) 2_657 . ? Ca2 Ca1 Al2 105.3(7) . . ? O1 Ca1 Al2 167.82(8) 2_656 . ? O5 Ca1 Al2 31.21(8) . . ? O4 Ca1 Al2 76.94(9) . . ? O8 Ca1 Al2 112.32(10) 2_656 . ? O6 Ca1 Al2 68.68(9) 1_556 . ? O2 Ca1 Al2 110.46(7) 2_657 . ? O3 Ca1 Al2 30.64(6) 1_556 . ? Si1 Ca1 Al2 141.39(4) 2_757 . ? Al2 Ca1 Al2 91.54(4) 2_657 . ? Si1 Ca1 Al2 56.77(5) . . ? Ca1 Ca2 O1 80.7(7) . 2_656 ? Ca1 Ca2 O8 80.4(8) . 2_656 ? O1 Ca2 O8 81.2(3) 2_656 2_656 ? Ca1 Ca2 O5 79.8(7) . . ? O1 Ca2 O5 160.4(6) 2_656 . ? O8 Ca2 O5 93.9(5) 2_656 . ? Ca1 Ca2 O4 78.7(7) . . ? O1 Ca2 O4 92.7(5) 2_656 . ? O8 Ca2 O4 158.9(5) 2_656 . ? O5 Ca2 O4 85.1(3) . . ? Ca1 Ca2 O2 139.1(10) . 2_656 ? O1 Ca2 O2 80.7(4) 2_656 2_656 ? O8 Ca2 O2 131.7(5) 2_656 2_656 ? O5 Ca2 O2 115.7(4) . 2_656 ? O4 Ca2 O2 66.2(3) . 2_656 ? Ca1 Ca2 O6 135.4(10) . . ? O1 Ca2 O6 135.7(5) 2_656 . ? O8 Ca2 O6 81.5(4) 2_656 . ? O5 Ca2 O6 61.1(3) . . ? O4 Ca2 O6 115.7(4) . . ? O2 Ca2 O6 81.0(3) 2_656 . ? Ca1 Ca2 Si2 106.2(9) . . ? O1 Ca2 Si2 163.4(5) 2_656 . ? O8 Ca2 Si2 85.0(4) 2_656 . ? O5 Ca2 Si2 29.73(18) . . ? O4 Ca2 Si2 103.4(3) . . ? O2 Ca2 Si2 101.9(3) 2_656 . ? O6 Ca2 Si2 31.62(15) . . ? Ca1 Ca2 Al1 108.6(9) . 1_655 ? O1 Ca2 Al1 85.8(4) 2_656 1_655 ? O8 Ca2 Al1 162.9(5) 2_656 1_655 ? O5 Ca2 Al1 101.9(4) . 1_655 ? O4 Ca2 Al1 32.25(19) . 1_655 ? O2 Ca2 Al1 33.92(17) 2_656 1_655 ? O6 Ca2 Al1 100.4(3) . 1_655 ? Si2 Ca2 Al1 105.6(3) . 1_655 ? Ca1 Ca2 Si2 104.3(8) . 2_656 ? O1 Ca2 Si2 73.6(3) 2_656 2_656 ? O8 Ca2 Si2 26.78(15) 2_656 2_656 ? O5 Ca2 Si2 109.8(5) . 2_656 ? O4 Ca2 Si2 165.1(5) . 2_656 ? O2 Ca2 Si2 104.9(3) 2_656 2_656 ? O6 Ca2 Si2 72.7(3) . 2_656 ? Si2 Ca2 Si2 89.9(3) . 2_656 ? Al1 Ca2 Si2 137.5(4) 1_655 2_656 ? Ca1 Ca2 Al1 106.8(7) . 2_656 ? O1 Ca2 Al1 29.58(16) 2_656 2_656 ? O8 Ca2 Al1 72.7(3) 2_656 2_656 ? O5 Ca2 Al1 163.4(5) . 2_656 ? O4 Ca2 Al1 111.0(5) . 2_656 ? O2 Ca2 Al1 69.6(3) 2_656 2_656 ? O6 Ca2 Al1 106.1(3) . 2_656 ? Si2 Ca2 Al1 136.0(4) . 2_656 ? Al1 Ca2 Al1 90.5(3) 1_655 2_656 ? Si2 Ca2 Al1 54.10(16) 2_656 2_656 ? Ca1 Ca2 Si1 61.5(7) . 2_757 ? O1 Ca2 Si1 23.23(16) 2_656 2_757 ? O8 Ca2 Si1 91.0(3) 2_656 2_757 ? O5 Ca2 Si1 139.5(4) . 2_757 ? O4 Ca2 Si1 76.6(4) . 2_757 ? O2 Ca2 Si1 89.5(4) 2_656 2_757 ? O6 Ca2 Si1 158.9(4) . 2_757 ? Si2 Ca2 Si1 167.6(4) . 2_757 ? Al1 Ca2 Si1 81.2(3) 1_655 2_757 ? Si2 Ca2 Si1 91.8(2) 2_656 2_757 ? Al1 Ca2 Si1 52.77(18) 2_656 2_757 ? O7 Al1 O4 111.08(15) . 1_455 ? O7 Al1 O2 113.21(16) . 2_556 ? O4 Al1 O2 105.70(17) 1_455 2_556 ? O7 Al1 O1 107.53(15) . . ? O4 Al1 O1 109.09(16) 1_455 . ? O2 Al1 O1 110.19(15) 2_556 . ? O7 Al1 Ca2 127.4(2) . 1_455 ? O4 Al1 Ca2 47.9(2) 1_455 1_455 ? O2 Al1 Ca2 57.8(2) 2_556 1_455 ? O1 Al1 Ca2 124.5(2) . 1_455 ? O7 Al1 Ca2 77.0(2) . 2_646 ? O4 Al1 Ca2 96.3(2) 1_455 2_646 ? O2 Al1 Ca2 149.2(2) 2_556 2_646 ? O1 Al1 Ca2 40.8(2) . 2_646 ? Ca2 Al1 Ca2 139.9(3) 1_455 2_646 ? O7 Al1 Ca1 119.81(11) . 1_455 ? O4 Al1 Ca1 35.00(11) 1_455 1_455 ? O2 Al1 Ca1 71.31(12) 2_556 1_455 ? O1 Al1 Ca1 127.74(12) . 1_455 ? Ca2 Al1 Ca1 14.4(2) 1_455 1_455 ? Ca2 Al1 Ca1 130.6(2) 2_646 1_455 ? O3 Al2 O8 108.26(16) 1_556 1_556 ? O3 Al2 O5 101.62(15) 1_556 . ? O8 Al2 O5 110.42(16) 1_556 . ? O3 Al2 O6 122.49(16) 1_556 2_646 ? O8 Al2 O6 98.85(17) 1_556 2_646 ? O5 Al2 O6 115.01(17) . 2_646 ? O3 Al2 Ca1 131.73(11) 1_556 2_647 ? O8 Al2 Ca1 48.39(11) 1_556 2_647 ? O5 Al2 Ca1 125.18(11) . 2_647 ? O6 Al2 Ca1 50.48(11) 2_646 2_647 ? O3 Al2 Ca1 65.37(11) 1_556 . ? O8 Al2 Ca1 97.53(13) 1_556 . ? O5 Al2 Ca1 44.40(11) . . ? O6 Al2 Ca1 157.78(13) 2_646 . ? Ca1 Al2 Ca1 142.88(5) 2_647 . ? O3 Al2 Ca2 121.8(2) 1_556 2_647 ? O8 Al2 Ca2 35.5(2) 1_556 2_647 ? O5 Al2 Ca2 129.4(2) . 2_647 ? O6 Al2 Ca2 63.8(2) 2_646 2_647 ? Ca1 Al2 Ca2 14.71(18) 2_647 2_647 ? Ca1 Al2 Ca2 132.75(18) . 2_647 ? O3 Si1 O1 109.48(17) 1_556 1_656 ? O3 Si1 O4 105.52(16) 1_556 . ? O1 Si1 O4 109.44(16) 1_656 . ? O3 Si1 O2 115.06(16) 1_556 1_655 ? O1 Si1 O2 103.30(17) 1_656 1_655 ? O4 Si1 O2 113.98(18) . 1_655 ? O3 Si1 Ca1 126.49(12) 1_556 2_747 ? O1 Si1 Ca1 48.36(12) 1_656 2_747 ? O4 Si1 Ca1 127.10(12) . 2_747 ? O2 Si1 Ca1 54.95(11) 1_655 2_747 ? O3 Si1 Ca1 67.02(12) 1_556 . ? O1 Si1 Ca1 101.85(14) 1_656 . ? O4 Si1 Ca1 44.46(11) . . ? O2 Si1 Ca1 151.91(11) 1_655 . ? Ca1 Si1 Ca1 148.54(5) 2_747 . ? O3 Si1 Ca2 117.1(2) 1_556 2_747 ? O1 Si1 Ca2 35.3(2) 1_656 2_747 ? O4 Si1 Ca2 131.1(2) . 2_747 ? O2 Si1 Ca2 68.9(2) 1_655 2_747 ? Ca1 Si1 Ca2 15.3(2) 2_747 2_747 ? Ca1 Si1 Ca2 137.16(18) . 2_747 ? O7 Si2 O5 111.04(17) . . ? O7 Si2 O8 110.44(16) . . ? O5 Si2 O8 108.74(17) . . ? O7 Si2 O6 109.10(18) . . ? O5 Si2 O6 107.03(17) . . ? O8 Si2 O6 110.43(19) . . ? O7 Si2 Ca2 119.3(2) . . ? O5 Si2 Ca2 47.2(2) . . ? O8 Si2 Ca2 129.7(3) . . ? O6 Si2 Ca2 60.3(2) . . ? O7 Si2 Ca2 78.6(3) . 2_646 ? O5 Si2 Ca2 99.3(2) . 2_646 ? O8 Si2 Ca2 40.3(2) . 2_646 ? O6 Si2 Ca2 146.9(2) . 2_646 ? Ca2 Si2 Ca2 144.8(2) . 2_646 ? O7 Si2 Ca1 112.04(11) . . ? O5 Si2 Ca1 34.68(12) . . ? O8 Si2 Ca1 132.43(13) . . ? O6 Si2 Ca1 74.38(12) . . ? Ca2 Si2 Ca1 14.8(2) . . ? Ca2 Si2 Ca1 134.00(19) 2_646 . ? Si1 O1 Al1 128.8(2) 1_454 . ? Si1 O1 Ca2 121.5(3) 1_454 2_646 ? Al1 O1 Ca2 109.6(3) . 2_646 ? Si1 O1 Ca1 101.51(17) 1_454 2_646 ? Al1 O1 Ca1 129.28(15) . 2_646 ? Ca2 O1 Ca1 22.9(3) 2_646 2_646 ? Si1 O2 Al1 130.0(2) 1_455 2_546 ? Si1 O2 Ca1 93.26(13) 1_455 2_647 ? Al1 O2 Ca1 123.88(13) 2_546 2_647 ? Si1 O2 Ca2 124.2(3) 1_455 2_646 ? Al1 O2 Ca2 88.3(3) 2_546 2_646 ? Ca1 O2 Ca2 94.2(3) 2_647 2_646 ? Si1 O3 Al2 146.01(17) 1_554 1_554 ? Si1 O3 Ca1 84.35(12) 1_554 1_554 ? Al2 O3 Ca1 83.99(12) 1_554 1_554 ? Si1 O4 Al1 132.5(2) . 1_655 ? Si1 O4 Ca2 126.0(3) . . ? Al1 O4 Ca2 99.8(3) 1_655 . ? Si1 O4 Ca1 106.72(15) . . ? Al1 O4 Ca1 120.64(17) 1_655 . ? Ca2 O4 Ca1 22.7(3) . . ? Si2 O5 Al2 132.41(19) . . ? Si2 O5 Ca2 103.1(3) . . ? Al2 O5 Ca2 124.3(3) . . ? Si2 O5 Ca1 122.90(18) . . ? Al2 O5 Ca1 104.39(15) . . ? Ca2 O5 Ca1 22.8(3) . . ? Si2 O6 Al2 125.8(2) . 2_656 ? Si2 O6 Ca1 130.6(2) . 1_554 ? Al2 O6 Ca1 95.34(13) 2_656 1_554 ? Si2 O6 Ca2 88.1(3) . . ? Al2 O6 Ca2 118.4(3) 2_656 . ? Ca1 O6 Ca2 95.6(3) 1_554 . ? Si2 O7 Al1 141.02(18) . . ? Si2 O8 Al2 127.6(2) . 1_554 ? Si2 O8 Ca2 113.0(3) . 2_646 ? Al2 O8 Ca2 119.4(3) 1_554 2_646 ? Si2 O8 Ca1 132.62(18) . 2_646 ? Al2 O8 Ca1 98.93(16) 1_554 2_646 ? Ca2 O8 Ca1 22.8(3) 2_646 2_646 ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 29.04 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 0.319 _refine_diff_density_min -0.338 _refine_diff_density_rms 0.084