data_krotite 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'Al24 Ca12 O48' 
_chemical_formula_weight          1896.48 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'Ca'  'Ca'   0.2262   0.3064 
'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' 
'O'  'O'   0.0106   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+1/2, -z+1/2' 
'-x, -y, -z' 
'x-1/2, -y-1/2, z-1/2' 

_cell_length_a                    8.6996(3) 
_cell_length_b                    8.0994(3) 
_cell_length_c                    15.2170(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.188(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      1072.20(9) 
_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           0.11 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.937 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              936 
_exptl_absorpt_coefficient_mu     2.102 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8017 
_exptl_absorpt_correction_T_max   0.9592 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71075 
_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             10158 
_diffrn_reflns_av_R_equivalents   0.0274 
_diffrn_reflns_av_sigmaI/netI     0.0137 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          3.44 
_diffrn_reflns_theta_max          20.81 
_reflns_number_total              1114 
_reflns_number_gt                 1014 
_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)+(0.0239P)²+0.5207P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1114 
_refine_ls_number_parameters      191 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0192 
_refine_ls_R_factor_gt            0.0161 
_refine_ls_wR_factor_ref          0.0416 
_refine_ls_wR_factor_gt           0.0405 
_refine_ls_goodness_of_fit_ref    1.116 
_refine_ls_restrained_S_all       1.116 
_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 
Ca1 Ca 0.23931(6) 0.03429(7) 0.08926(4) 0.01258(18) Uani 1 1 d . . . 
Ca2 Ca 0.26876(6) 0.47015(7) 0.07086(4) 0.01383(18) Uani 1 1 d . . . 
Ca3 Ca 0.73966(7) 0.52887(7) 0.24701(4) 0.01803(19) Uani 1 1 d . . . 
Al1 Al 0.42372(9) 0.32738(10) 0.23832(5) 0.0113(2) Uani 1 1 d . . . 
Al2 Al 0.41960(9) 0.72376(10) 0.23313(5) 0.0112(2) Uani 1 1 d . . . 
Al3 Al 0.59857(9) 0.82885(10) 0.07786(5) 0.0112(2) Uani 1 1 d . . . 
Al4 Al 0.61194(9) 0.21941(10) 0.08071(5) 0.0112(2) Uani 1 1 d . . . 
Al5 Al 0.93519(9) 0.72697(10) 0.09133(5) 0.0111(2) Uani 1 1 d . . . 
Al6 Al 0.93934(9) 0.33446(10) 0.09220(5) 0.0112(2) Uani 1 1 d . . . 
O1 O 0.0764(2) 0.2398(2) 0.02364(12) 0.0146(5) Uani 1 1 d . . . 
O2 O 0.0158(2) 0.5323(2) 0.11035(12) 0.0153(5) Uani 1 1 d . . . 
O3 O 0.0541(2) 0.8643(2) 0.14910(12) 0.0151(5) Uani 1 1 d . . . 
O4 O 0.2478(2) 0.2451(2) 0.20288(12) 0.0148(5) Uani 1 1 d . . . 
O5 O 0.4360(2) 0.2590(2) 0.02679(12) 0.0147(5) Uani 1 1 d . . . 
O6 O 0.4315(2) 0.8532(2) 0.14078(12) 0.0147(5) Uani 1 1 d . . . 
O7 O 0.4344(2) 0.5242(2) 0.18865(12) 0.0162(5) Uani 1 1 d . . . 
O8 O 0.5843(2) 0.2263(2) 0.19545(12) 0.0152(5) Uani 1 1 d . . . 
O9 O 0.6782(2) 0.0226(2) 0.05493(12) 0.0165(5) Uani 1 1 d . . . 
O10 O 0.7555(2) 0.3562(2) 0.04659(12) 0.0155(5) Uani 1 1 d . . . 
O11 O 0.7469(2) 0.7258(2) 0.13366(12) 0.0165(5) Uani 1 1 d . . . 
O12 O 0.9209(2) 0.2454(2) 0.19657(12) 0.0158(5) Uani 1 1 d . . . 


_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 O3 2.3085(18) 1_545 ? 
Ca1 O6 2.3561(18) 1_545 ? 
Ca1 O9 2.3562(19) 3_655 ? 
Ca1 O1 2.4014(18) . ? 
Ca1 O4 2.4309(18) . ? 
Ca1 O5 2.6746(19) . ? 
Ca1 Al3 3.1159(10) 3_665 ? 
Ca1 Al2 3.4052(10) 2_545 ? 
Ca1 Al1 3.4246(10) 2_545 ? 
Ca1 Al3 3.5454(10) 1_545 ? 
Ca1 Ca2 3.5506(8) . ? 
Ca1 Al4 3.5508(10) 3_655 ? 
Ca2 O10 2.2833(18) 3_665 ? 
Ca2 O7 2.3373(18) . ? 
Ca2 O2 2.3379(19) . ? 
Ca2 O5 2.3446(19) . ? 
Ca2 O1 2.6054(19) . ? 
Ca2 O4 2.7193(19) . ? 
Ca2 Al6 3.0875(10) 1_455 ? 
Ca2 Al1 3.1026(10) . ? 
Ca2 Al5 3.4292(10) 3_665 ? 
Ca2 Al6 3.4509(10) 3_665 ? 
Ca2 Al2 3.4666(10) . ? 
Ca2 Al3 3.5122(10) 3_665 ? 
Ca3 O11 2.3503(19) . ? 
Ca3 O8 2.3792(18) 2_655 ? 
Ca3 O12 2.4027(19) 2_655 ? 
Ca3 O7 2.7980(19) . ? 
Ca3 O12 2.8904(19) . ? 
Ca3 O8 2.9059(19) . ? 
Ca3 O11 3.0553(19) 2_645 ? 
Ca3 O9 3.0956(19) 2_655 ? 
Ca3 Al1 3.1989(10) . ? 
Ca3 Al2 3.2071(10) . ? 
Ca3 Al4 3.3013(10) 2_655 ? 
Ca3 Al6 3.3277(10) . ? 
Al1 O8 1.7472(19) . ? 
Al1 O3 1.7491(19) 2_545 ? 
Al1 O4 1.753(2) . ? 
Al1 O7 1.7669(19) . ? 
Al1 Al5 2.9777(11) 2_645 ? 
Al1 Ca1 3.4246(10) 2 ? 
Al2 O6 1.7566(19) . ? 
Al2 O7 1.757(2) . ? 
Al2 O12 1.7579(19) 2_655 ? 
Al2 O4 1.763(2) 2 ? 
Al2 Al3 2.9588(11) . ? 
Al2 Ca1 3.4052(10) 2 ? 
Al2 Ca1 3.6817(10) 1_565 ? 
Al3 O9 1.7507(19) 1_565 ? 
Al3 O11 1.7540(19) . ? 
Al3 O6 1.7543(19) . ? 
Al3 O5 1.7690(19) 3_665 ? 
Al3 Ca1 3.1159(10) 3_665 ? 
Al3 Ca3 3.4180(10) 2_655 ? 
Al3 Ca2 3.5122(10) 3_665 ? 
Al3 Ca1 3.5454(10) 1_565 ? 
Al4 O9 1.741(2) . ? 
Al4 O10 1.7498(19) . ? 
Al4 O5 1.7639(19) . ? 
Al4 O8 1.764(2) . ? 
Al4 Ca3 3.3013(10) 2_645 ? 
Al4 Ca1 3.5508(10) 3_655 ? 
Al4 Ca2 3.5686(10) 3_665 ? 
Al5 O2 1.7492(19) 1_655 ? 
Al5 O3 1.7535(19) 1_655 ? 
Al5 O11 1.7618(19) . ? 
Al5 O1 1.7725(19) 3_665 ? 
Al5 Al1 2.9777(11) 2_655 ? 
Al5 Ca2 3.4292(10) 3_665 ? 
Al5 Ca2 3.5848(10) 1_655 ? 
Al5 Ca1 3.6328(10) 1_665 ? 
Al5 Ca1 3.6835(10) 3_665 ? 
Al6 O10 1.750(2) . ? 
Al6 O12 1.752(2) . ? 
Al6 O2 1.7567(19) 1_655 ? 
Al6 O1 1.763(2) 1_655 ? 
Al6 Ca2 3.0875(10) 1_655 ? 
Al6 Ca2 3.4509(10) 3_665 ? 
Al6 Ca1 3.5671(10) 1_655 ? 
O1 Al6 1.763(2) 1_455 ? 
O1 Al5 1.7726(19) 3_665 ? 
O2 Al5 1.7492(19) 1_455 ? 
O2 Al6 1.7567(19) 1_455 ? 
O3 Al1 1.7492(19) 2 ? 
O3 Al5 1.7535(19) 1_455 ? 
O3 Ca1 2.3085(19) 1_565 ? 
O4 Al2 1.763(2) 2_545 ? 
O5 Al3 1.7691(19) 3_665 ? 
O6 Ca1 2.3561(18) 1_565 ? 
O8 Ca3 2.3791(18) 2_645 ? 
O9 Al3 1.7507(19) 1_545 ? 
O9 Ca1 2.3562(19) 3_655 ? 
O9 Ca3 3.0956(19) 2_645 ? 
O10 Ca2 2.2834(18) 3_665 ? 
O11 Ca3 3.0553(19) 2_655 ? 
O12 Al2 1.7579(19) 2_645 ? 
O12 Ca3 2.4027(19) 2_645 ? 

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 
O3 Ca1 O6 89.60(6) 1_545 1_545 ? 
O3 Ca1 O9 117.76(7) 1_545 3_655 ? 
O6 Ca1 O9 88.30(6) 1_545 3_655 ? 
O3 Ca1 O1 99.54(7) 1_545 . ? 
O6 Ca1 O1 170.70(6) 1_545 . ? 
O9 Ca1 O1 85.94(6) 3_655 . ? 
O3 Ca1 O4 99.09(6) 1_545 . ? 
O6 Ca1 O4 100.40(6) 1_545 . ? 
O9 Ca1 O4 142.27(6) 3_655 . ? 
O1 Ca1 O4 79.95(6) . . ? 
O3 Ca1 O5 173.72(6) 1_545 . ? 
O6 Ca1 O5 95.04(6) 1_545 . ? 
O9 Ca1 O5 66.73(6) 3_655 . ? 
O1 Ca1 O5 75.98(6) . . ? 
O4 Ca1 O5 75.93(6) . . ? 
O3 Ca1 Al3 148.47(5) 1_545 3_665 ? 
O6 Ca1 Al3 99.81(5) 1_545 3_665 ? 
O9 Ca1 Al3 33.84(5) 3_655 3_665 ? 
O1 Ca1 Al3 71.46(5) . 3_665 ? 
O4 Ca1 Al3 108.53(5) . 3_665 ? 
O5 Ca1 Al3 34.52(4) . 3_665 ? 
O3 Ca1 Al2 70.74(5) 1_545 2_545 ? 
O6 Ca1 Al2 107.81(5) 1_545 2_545 ? 
O9 Ca1 Al2 162.34(5) 3_655 2_545 ? 
O1 Ca1 Al2 77.12(5) . 2_545 ? 
O4 Ca1 Al2 29.59(4) . 2_545 ? 
O5 Ca1 Al2 103.72(4) . 2_545 ? 
Al3 Ca1 Al2 132.34(3) 3_665 2_545 ? 
O3 Ca1 Al1 27.71(5) 1_545 2_545 ? 
O6 Ca1 Al1 74.67(5) 1_545 2_545 ? 
O9 Ca1 Al1 138.24(5) 3_655 2_545 ? 
O1 Ca1 Al1 114.36(5) . 2_545 ? 
O4 Ca1 Al1 79.08(5) . 2_545 ? 
O5 Ca1 Al1 150.72(4) . 2_545 ? 
Al3 Ca1 Al1 171.52(3) 3_665 2_545 ? 
Al2 Ca1 Al1 56.10(2) 2_545 2_545 ? 
O3 Ca1 Al3 110.85(5) 1_545 1_545 ? 
O6 Ca1 Al3 25.78(4) 1_545 1_545 ? 
O9 Ca1 Al3 65.89(5) 3_655 1_545 ? 
O1 Ca1 Al3 145.49(5) . 1_545 ? 
O4 Ca1 Al3 109.86(5) . 1_545 ? 
O5 Ca1 Al3 74.75(4) . 1_545 ? 
Al3 Ca1 Al3 74.07(3) 3_665 1_545 ? 
Al2 Ca1 Al3 127.63(2) 2_545 1_545 ? 
Al1 Ca1 Al3 100.09(2) 2_545 1_545 ? 
O3 Ca1 Ca2 132.43(5) 1_545 . ? 
O6 Ca1 Ca2 126.42(5) 1_545 . ? 
O9 Ca1 Ca2 95.66(5) 3_655 . ? 
O1 Ca1 Ca2 47.20(4) . . ? 
O4 Ca1 Ca2 49.89(4) . . ? 
O5 Ca1 Ca2 41.32(4) . . ? 
Al3 Ca1 Ca2 63.19(2) 3_665 . ? 
Al2 Ca1 Ca2 69.15(2) 2_545 . ? 
Al1 Ca1 Ca2 125.25(2) 2_545 . ? 
Al3 Ca1 Ca2 113.51(2) 1_545 . ? 
O3 Ca1 Al4 101.46(5) 1_545 3_655 ? 
O6 Ca1 Al4 67.81(5) 1_545 3_655 ? 
O9 Ca1 Al4 25.28(5) 3_655 3_655 ? 
O1 Ca1 Al4 108.31(5) . 3_655 ? 
O4 Ca1 Al4 156.09(5) . 3_655 ? 
O5 Ca1 Al4 84.25(4) . 3_655 ? 
Al3 Ca1 Al4 56.24(2) 3_665 3_655 ? 
Al2 Ca1 Al4 171.42(3) 2_545 3_655 ? 
Al1 Ca1 Al4 115.32(2) 2_545 3_655 ? 
Al3 Ca1 Al4 50.90(2) 1_545 3_655 ? 
Ca2 Ca1 Al4 119.43(2) . 3_655 ? 
O10 Ca2 O7 122.68(7) 3_665 . ? 
O10 Ca2 O2 89.07(6) 3_665 . ? 
O7 Ca2 O2 109.93(7) . . ? 
O10 Ca2 O5 106.34(7) 3_665 . ? 
O7 Ca2 O5 88.54(6) . . ? 
O2 Ca2 O5 144.69(7) . . ? 
O10 Ca2 O1 99.64(6) 3_665 . ? 
O7 Ca2 O1 137.67(6) . . ? 
O2 Ca2 O1 67.73(6) . . ? 
O5 Ca2 O1 78.30(6) . . ? 
O10 Ca2 O4 170.02(6) 3_665 . ? 
O7 Ca2 O4 66.52(6) . . ? 
O2 Ca2 O4 83.63(6) . . ? 
O5 Ca2 O4 76.43(6) . . ? 
O1 Ca2 O4 71.29(5) . . ? 
O10 Ca2 Al6 102.60(5) 3_665 1_455 ? 
O7 Ca2 Al6 123.78(5) . 1_455 ? 
O2 Ca2 Al6 34.40(5) . 1_455 ? 
O5 Ca2 Al6 110.33(5) . 1_455 ? 
O1 Ca2 Al6 34.78(4) . 1_455 ? 
O4 Ca2 Al6 67.62(4) . 1_455 ? 
O10 Ca2 Al1 155.67(5) 3_665 . ? 
O7 Ca2 Al1 34.40(5) . . ? 
O2 Ca2 Al1 106.02(5) . . ? 
O5 Ca2 Al1 72.22(5) . . ? 
O1 Ca2 Al1 103.68(4) . . ? 
O4 Ca2 Al1 34.24(4) . . ? 
Al6 Ca2 Al1 100.48(3) 1_455 . ? 
O10 Ca2 Al5 71.17(5) 3_665 3_665 ? 
O7 Ca2 Al5 162.80(5) . 3_665 ? 
O2 Ca2 Al5 78.47(5) . 3_665 ? 
O5 Ca2 Al5 76.97(5) . 3_665 ? 
O1 Ca2 Al5 30.44(4) . 3_665 ? 
O4 Ca2 Al5 100.60(4) . 3_665 ? 
Al6 Ca2 Al5 55.37(2) 1_455 3_665 ? 
Al1 Ca2 Al5 129.79(3) . 3_665 ? 
O10 Ca2 Al6 26.86(5) 3_665 3_665 ? 
O7 Ca2 Al6 141.82(5) . 3_665 ? 
O2 Ca2 Al6 66.05(5) . 3_665 ? 
O5 Ca2 Al6 116.96(5) . 3_665 ? 
O1 Ca2 Al6 78.18(4) . 3_665 ? 
O4 Ca2 Al6 143.36(4) . 3_665 ? 
Al6 Ca2 Al6 75.76(3) 1_455 3_665 ? 
Al1 Ca2 Al6 170.75(3) . 3_665 ? 
Al5 Ca2 Al6 55.04(2) 3_665 3_665 ? 
O10 Ca2 Al2 103.08(5) 3_665 . ? 
O7 Ca2 Al2 27.36(5) . . ? 
O2 Ca2 Al2 92.51(5) . . ? 
O5 Ca2 Al2 113.71(5) . . ? 
O1 Ca2 Al2 149.54(5) . . ? 
O4 Ca2 Al2 84.09(4) . . ? 
Al6 Ca2 Al2 119.03(3) 1_455 . ? 
Al1 Ca2 Al2 58.22(2) . . ? 
Al5 Ca2 Al2 169.20(3) 3_665 . ? 
Al6 Ca2 Al2 115.91(2) 3_665 . ? 
O10 Ca2 Al3 87.14(5) 3_665 3_665 ? 
O7 Ca2 Al3 114.85(5) . 3_665 ? 
O2 Ca2 Al3 128.73(5) . 3_665 ? 
O5 Ca2 Al3 26.78(4) . 3_665 ? 
O1 Ca2 Al3 62.66(4) . 3_665 ? 
O4 Ca2 Al3 92.11(4) . 3_665 ? 
Al6 Ca2 Al3 97.44(2) 1_455 3_665 ? 
Al1 Ca2 Al3 97.44(2) . 3_665 ? 
Al5 Ca2 Al3 52.09(2) 3_665 3_665 ? 
Al6 Ca2 Al3 91.47(2) 3_665 3_665 ? 
Al2 Ca2 Al3 138.00(2) . 3_665 ? 
O11 Ca3 O8 78.18(6) . 2_655 ? 
O11 Ca3 O12 77.52(6) . 2_655 ? 
O8 Ca3 O12 75.67(6) 2_655 2_655 ? 
O11 Ca3 O7 78.70(6) . . ? 
O8 Ca3 O7 137.33(6) 2_655 . ? 
O12 Ca3 O7 64.59(6) 2_655 . ? 
O11 Ca3 O12 109.15(6) . . ? 
O8 Ca3 O12 106.28(6) 2_655 . ? 
O12 Ca3 O12 173.25(5) 2_655 . ? 
O7 Ca3 O12 115.03(5) . . ? 
O11 Ca3 O8 112.82(6) . . ? 
O8 Ca3 O8 164.71(6) 2_655 . ? 
O12 Ca3 O8 116.21(6) 2_655 . ? 
O7 Ca3 O8 57.49(5) . . ? 
O12 Ca3 O8 60.80(5) . . ? 
O11 Ca3 O11 168.62(6) . 2_645 ? 
O8 Ca3 O11 107.33(6) 2_655 2_645 ? 
O12 Ca3 O11 113.28(6) 2_655 2_645 ? 
O7 Ca3 O11 102.25(5) . 2_645 ? 
O12 Ca3 O11 59.99(5) . 2_645 ? 
O8 Ca3 O11 59.98(5) . 2_645 ? 
O11 Ca3 O9 135.98(6) . 2_655 ? 
O8 Ca3 O9 60.43(6) 2_655 2_655 ? 
O12 Ca3 O9 78.27(6) 2_655 2_655 ? 
O7 Ca3 O9 121.64(5) . 2_655 ? 
O12 Ca3 O9 96.95(5) . 2_655 ? 
O8 Ca3 O9 110.77(5) . 2_655 ? 
O11 Ca3 O9 53.12(5) 2_645 2_655 ? 
O11 Ca3 Al1 109.94(5) . . ? 
O8 Ca3 Al1 155.52(5) 2_655 . ? 
O12 Ca3 Al1 83.49(5) 2_655 . ? 
O7 Ca3 Al1 33.43(4) . . ? 
O12 Ca3 Al1 93.05(4) . . ? 
O8 Ca3 Al1 32.82(4) . . ? 
O11 Ca3 Al1 69.25(4) 2_645 . ? 
O9 Ca3 Al1 103.14(4) 2_655 . ? 
O11 Ca3 Al2 69.09(5) . . ? 
O8 Ca3 Al2 104.56(5) 2_655 . ? 
O12 Ca3 Al2 32.71(4) 2_655 . ? 
O7 Ca3 Al2 33.15(4) . . ? 
O12 Ca3 Al2 147.97(4) . . ? 
O8 Ca3 Al2 89.67(4) . . ? 
O11 Ca3 Al2 117.78(4) 2_645 . ? 
O9 Ca3 Al2 105.66(4) 2_655 . ? 
Al1 Ca3 Al2 60.18(2) . . ? 
O11 Ca3 Al4 104.72(5) . 2_655 ? 
O8 Ca3 Al4 31.13(5) 2_655 2_655 ? 
O12 Ca3 Al4 66.51(5) 2_655 2_655 ? 
O7 Ca3 Al4 128.81(4) . 2_655 ? 
O12 Ca3 Al4 111.71(4) . 2_655 ? 
O8 Ca3 Al4 142.10(4) . 2_655 ? 
O11 Ca3 Al4 83.66(4) 2_645 2_655 ? 
O9 Ca3 Al4 31.37(4) 2_655 2_655 ? 
Al1 Ca3 Al4 127.23(3) . 2_655 ? 
Al2 Ca3 Al4 99.17(3) . 2_655 ? 
O11 Ca3 Al6 77.66(5) . . ? 
O8 Ca3 Al6 103.98(5) 2_655 . ? 
O12 Ca3 Al6 154.67(5) 2_655 . ? 
O7 Ca3 Al6 105.43(4) . . ? 
O12 Ca3 Al6 31.75(4) . . ? 
O8 Ca3 Al6 69.71(4) . . ? 
O11 Ca3 Al6 91.24(4) 2_645 . ? 
O9 Ca3 Al6 124.20(4) 2_655 . ? 
Al1 Ca3 Al6 100.36(3) . . ? 
Al2 Ca3 Al6 129.89(3) . . ? 
Al4 Ca3 Al6 125.43(3) 2_655 . ? 
O8 Al1 O3 111.12(9) . 2_545 ? 
O8 Al1 O4 113.89(9) . . ? 
O3 Al1 O4 117.37(10) 2_545 . ? 
O8 Al1 O7 102.72(9) . . ? 
O3 Al1 O7 105.01(9) 2_545 . ? 
O4 Al1 O7 104.98(9) . . ? 
O8 Al1 Al5 82.49(7) . 2_645 ? 
O3 Al1 Al5 31.82(6) 2_545 2_645 ? 
O4 Al1 Al5 121.40(7) . 2_645 ? 
O7 Al1 Al5 126.64(7) . 2_645 ? 
O8 Al1 Ca2 102.34(7) . . ? 
O3 Al1 Ca2 141.90(7) 2_545 . ? 
O4 Al1 Ca2 60.82(6) . . ? 
O7 Al1 Ca2 48.36(6) . . ? 
Al5 Al1 Ca2 173.50(4) 2_645 . ? 
O8 Al1 Ca3 64.33(6) . . ? 
O3 Al1 Ca3 77.31(7) 2_545 . ? 
O4 Al1 Ca3 162.94(7) . . ? 
O7 Al1 Ca3 60.74(6) . . ? 
Al5 Al1 Ca3 75.62(3) 2_645 . ? 
Ca2 Al1 Ca3 102.40(3) . . ? 
O8 Al1 Ca1 148.10(7) . 2 ? 
O3 Al1 Ca1 37.86(6) 2_545 2 ? 
O4 Al1 Ca1 93.35(7) . 2 ? 
O7 Al1 Ca1 84.76(7) . 2 ? 
Al5 Al1 Ca1 68.73(2) 2_645 2 ? 
Ca2 Al1 Ca1 105.48(3) . 2 ? 
Ca3 Al1 Ca1 94.40(3) . 2 ? 
O8 Al1 Ca1 79.24(6) . . ? 
O3 Al1 Ca1 140.04(7) 2_545 . ? 
O4 Al1 Ca1 34.93(6) . . ? 
O7 Al1 Ca1 110.15(7) . . ? 
Al5 Al1 Ca1 122.84(3) 2_645 . ? 
Ca2 Al1 Ca1 62.82(2) . . ? 
Ca3 Al1 Ca1 137.15(3) . . ? 
Ca1 Al1 Ca1 127.73(2) 2 . ? 
O6 Al2 O7 103.68(9) . . ? 
O6 Al2 O12 112.26(9) . 2_655 ? 
O7 Al2 O12 105.53(9) . 2_655 ? 
O6 Al2 O4 115.73(9) . 2 ? 
O7 Al2 O4 111.37(9) . 2 ? 
O12 Al2 O4 107.81(9) 2_655 2 ? 
O6 Al2 Al3 32.54(6) . . ? 
O7 Al2 Al3 85.28(7) . . ? 
O12 Al2 Al3 92.35(7) 2_655 . ? 
O4 Al2 Al3 148.28(7) 2 . ? 
O6 Al2 Ca3 107.05(7) . . ? 
O7 Al2 Ca3 60.53(6) . . ? 
O12 Al2 Ca3 47.60(6) 2_655 . ? 
O4 Al2 Ca3 136.92(7) 2 . ? 
Al3 Al2 Ca3 74.64(3) . . ? 
O6 Al2 Ca1 158.29(7) . 2 ? 
O7 Al2 Ca1 85.50(7) . 2 ? 
O12 Al2 Ca1 83.32(7) 2_655 2 ? 
O4 Al2 Ca1 42.91(6) 2 2 ? 
Al3 Al2 Ca1 168.37(3) . 2 ? 
Ca3 Al2 Ca1 94.62(3) . 2 ? 
O6 Al2 Ca2 78.88(6) . . ? 
O7 Al2 Ca2 37.68(6) . . ? 
O12 Al2 Ca2 142.07(7) 2_655 . ? 
O4 Al2 Ca2 98.05(7) 2 . ? 
Al3 Al2 Ca2 78.50(3) . . ? 
Ca3 Al2 Ca2 94.69(3) . . ? 
Ca1 Al2 Ca2 98.31(2) 2 . ? 
O6 Al2 Ca1 30.98(6) . 1_565 ? 
O7 Al2 Ca1 115.52(7) . 1_565 ? 
O12 Al2 Ca1 128.86(7) 2_655 1_565 ? 
O4 Al2 Ca1 84.86(6) 2 1_565 ? 
Al3 Al2 Ca1 63.45(2) . 1_565 ? 
Ca3 Al2 Ca1 138.03(3) . 1_565 ? 
Ca1 Al2 Ca1 127.34(2) 2 1_565 ? 
Ca2 Al2 Ca1 79.73(2) . 1_565 ? 
O9 Al3 O11 103.41(10) 1_565 . ? 
O9 Al3 O6 109.70(9) 1_565 . ? 
O11 Al3 O6 113.52(9) . . ? 
O9 Al3 O5 104.31(9) 1_565 3_665 ? 
O11 Al3 O5 111.53(9) . 3_665 ? 
O6 Al3 O5 113.45(9) . 3_665 ? 
O9 Al3 Al2 128.80(7) 1_565 . ? 
O11 Al3 Al2 82.24(7) . . ? 
O6 Al3 Al2 32.59(6) . . ? 
O5 Al3 Al2 120.99(7) 3_665 . ? 
O9 Al3 Ca1 48.55(6) 1_565 3_665 ? 
O11 Al3 Ca1 103.30(7) . 3_665 ? 
O6 Al3 Ca1 141.58(7) . 3_665 ? 
O5 Al3 Ca1 58.96(6) 3_665 3_665 ? 
Al2 Al3 Ca1 174.17(3) . 3_665 ? 
O9 Al3 Ca3 64.44(7) 1_565 2_655 ? 
O11 Al3 Ca3 63.11(7) . 2_655 ? 
O6 Al3 Ca3 82.00(6) . 2_655 ? 
O5 Al3 Ca3 163.91(7) 3_665 2_655 ? 
Al2 Al3 Ca3 74.34(3) . 2_655 ? 
Ca1 Al3 Ca3 106.35(3) 3_665 2_655 ? 
O9 Al3 Ca2 111.00(7) 1_565 3_665 ? 
O11 Al3 Ca2 74.99(7) . 3_665 ? 
O6 Al3 Ca2 134.74(7) . 3_665 ? 
O5 Al3 Ca2 36.66(6) 3_665 3_665 ? 
Al2 Al3 Ca2 119.41(3) . 3_665 ? 
Ca1 Al3 Ca2 64.46(2) 3_665 3_665 ? 
Ca3 Al3 Ca2 133.94(3) 2_655 3_665 ? 
O9 Al3 Ca1 86.48(7) 1_565 1_565 ? 
O11 Al3 Ca1 147.89(7) . 1_565 ? 
O6 Al3 Ca1 35.74(6) . 1_565 ? 
O5 Al3 Ca1 94.91(6) 3_665 1_565 ? 
Al2 Al3 Ca1 68.26(2) . 1_565 ? 
Ca1 Al3 Ca1 105.93(3) 3_665 1_565 ? 
Ca3 Al3 Ca1 95.75(2) 2_655 1_565 ? 
Ca2 Al3 Ca1 130.30(3) 3_665 1_565 ? 
O9 Al4 O10 106.01(9) . . ? 
O9 Al4 O5 110.44(9) . . ? 
O10 Al4 O5 111.48(9) . . ? 
O9 Al4 O8 107.35(9) . . ? 
O10 Al4 O8 111.94(9) . . ? 
O5 Al4 O8 109.48(9) . . ? 
O9 Al4 Ca3 67.78(7) . 2_645 ? 
O10 Al4 Ca3 104.72(7) . 2_645 ? 
O5 Al4 Ca3 142.27(7) . 2_645 ? 
O8 Al4 Ca3 44.20(6) . 2_645 ? 
O9 Al4 Ca1 35.31(6) . 3_655 ? 
O10 Al4 Ca1 83.57(7) . 3_655 ? 
O5 Al4 Ca1 94.83(6) . 3_655 ? 
O8 Al4 Ca1 142.22(7) . 3_655 ? 
Ca3 Al4 Ca1 99.52(3) 2_645 3_655 ? 
O9 Al4 Ca2 113.73(7) . 3_665 ? 
O10 Al4 Ca2 32.07(6) . 3_665 ? 
O5 Al4 Ca2 79.93(6) . 3_665 ? 
O8 Al4 Ca2 131.18(7) . 3_665 ? 
Ca3 Al4 Ca2 136.79(3) 2_645 3_665 ? 
Ca1 Al4 Ca2 80.18(2) 3_655 3_665 ? 
O9 Al4 Ca1 85.70(7) . . ? 
O10 Al4 Ca1 157.63(7) . . ? 
O5 Al4 Ca1 46.16(6) . . ? 
O8 Al4 Ca1 81.40(6) . . ? 
Ca3 Al4 Ca1 97.32(2) 2_645 . ? 
Ca1 Al4 Ca1 96.69(2) 3_655 . ? 
Ca2 Al4 Ca1 125.79(3) 3_665 . ? 
O9 Al4 Ca2 141.23(7) . . ? 
O10 Al4 Ca2 102.84(7) . . ? 
O5 Al4 Ca2 33.16(6) . . ? 
O8 Al4 Ca2 84.72(6) . . ? 
Ca3 Al4 Ca2 128.07(3) 2_645 . ? 
Ca1 Al4 Ca2 126.73(3) 3_655 . ? 
Ca2 Al4 Ca2 79.58(2) 3_665 . ? 
Ca1 Al4 Ca2 59.202(18) . . ? 
O2 Al5 O3 104.67(9) 1_655 1_655 ? 
O2 Al5 O11 107.90(9) 1_655 . ? 
O3 Al5 O11 111.58(10) 1_655 . ? 
O2 Al5 O1 108.76(9) 1_655 3_665 ? 
O3 Al5 O1 115.48(9) 1_655 3_665 ? 
O11 Al5 O1 108.15(9) . 3_665 ? 
O2 Al5 Al1 86.46(7) 1_655 2_655 ? 
O3 Al5 Al1 31.73(6) 1_655 2_655 ? 
O11 Al5 Al1 93.68(7) . 2_655 ? 
O1 Al5 Al1 147.11(7) 3_665 2_655 ? 
O2 Al5 Ca3 69.75(7) 1_655 . ? 
O3 Al5 Ca3 104.53(7) 1_655 . ? 
O11 Al5 Ca3 42.29(6) . . ? 
O1 Al5 Ca3 138.34(7) 3_665 . ? 
Al1 Al5 Ca3 73.89(3) 2_655 . ? 
O2 Al5 Ca2 84.59(6) 1_655 3_665 ? 
O3 Al5 Ca2 163.58(7) 1_655 3_665 ? 
O11 Al5 Ca2 77.36(7) . 3_665 ? 
O1 Al5 Ca2 48.14(6) 3_665 3_665 ? 
Al1 Al5 Ca2 164.69(3) 2_655 3_665 ? 
Ca3 Al5 Ca2 91.34(2) . 3_665 ? 
O2 Al5 Ca2 33.61(6) 1_655 1_655 ? 
O3 Al5 Ca2 86.28(7) 1_655 1_655 ? 
O11 Al5 Ca2 141.48(7) . 1_655 ? 
O1 Al5 Ca2 92.63(7) 3_665 1_655 ? 
Al1 Al5 Ca2 84.41(3) 2_655 1_655 ? 
Ca3 Al5 Ca2 101.40(3) . 1_655 ? 
Ca2 Al5 Ca2 94.84(2) 3_665 1_655 ? 
O2 Al5 Ca1 109.10(7) 1_655 1_665 ? 
O3 Al5 Ca1 30.81(6) 1_655 1_665 ? 
O11 Al5 Ca1 133.22(7) . 1_665 ? 
O1 Al5 Ca1 85.79(6) 3_665 1_665 ? 
Al1 Al5 Ca1 61.46(2) 2_655 1_665 ? 
Ca3 Al5 Ca1 135.19(3) . 1_665 ? 
Ca2 Al5 Ca1 133.46(3) 3_665 1_665 ? 
Ca2 Al5 Ca1 78.87(2) 1_655 1_665 ? 
O2 Al5 Ca1 139.52(7) 1_655 3_665 ? 
O3 Al5 Ca1 106.38(7) 1_655 3_665 ? 
O11 Al5 Ca1 83.93(6) . 3_665 ? 
O1 Al5 Ca1 33.07(6) 3_665 3_665 ? 
Al1 Al5 Ca1 132.36(3) 2_655 3_665 ? 
Ca3 Al5 Ca1 124.96(3) . 3_665 ? 
Ca2 Al5 Ca1 59.766(18) 3_665 3_665 ? 
Ca2 Al5 Ca1 124.86(3) 1_655 3_665 ? 
Ca1 Al5 Ca1 86.12(2) 1_665 3_665 ? 
O10 Al6 O12 108.35(9) . . ? 
O10 Al6 O2 108.40(9) . 1_655 ? 
O12 Al6 O2 105.59(9) . 1_655 ? 
O10 Al6 O1 115.36(9) . 1_655 ? 
O12 Al6 O1 114.94(9) . 1_655 ? 
O2 Al6 O1 103.48(9) 1_655 1_655 ? 
O10 Al6 Ca2 140.33(7) . 1_655 ? 
O12 Al6 Ca2 109.24(7) . 1_655 ? 
O2 Al6 Ca2 48.75(6) 1_655 1_655 ? 
O1 Al6 Ca2 57.48(6) 1_655 1_655 ? 
O10 Al6 Ca3 75.80(7) . . ? 
O12 Al6 Ca3 60.24(6) . . ? 
O2 Al6 Ca3 69.84(7) 1_655 . ? 
O1 Al6 Ca3 168.70(7) 1_655 . ? 
Ca2 Al6 Ca3 113.13(3) 1_655 . ? 
O10 Al6 Ca2 36.11(6) . 3_665 ? 
O12 Al6 Ca2 142.30(7) . 3_665 ? 
O2 Al6 Ca2 83.81(6) 1_655 3_665 ? 
O1 Al6 Ca2 97.37(7) 1_655 3_665 ? 
Ca2 Al6 Ca2 104.24(3) 1_655 3_665 ? 
Ca3 Al6 Ca2 91.04(2) . 3_665 ? 
O10 Al6 Ca1 136.99(7) . 1_655 ? 
O12 Al6 Ca1 78.46(7) . 1_655 ? 
O2 Al6 Ca1 110.31(7) 1_655 1_655 ? 
O1 Al6 Ca1 36.84(6) 1_655 1_655 ? 
Ca2 Al6 Ca1 64.02(2) 1_655 1_655 ? 
Ca3 Al6 Ca1 135.64(3) . 1_655 ? 
Ca2 Al6 Ca1 133.29(3) 3_665 1_655 ? 
Al6 O1 Al5 118.79(10) 1_455 3_665 ? 
Al6 O1 Ca1 117.05(9) 1_455 . ? 
Al5 O1 Ca1 123.18(9) 3_665 . ? 
Al6 O1 Ca2 87.74(7) 1_455 . ? 
Al5 O1 Ca2 101.42(8) 3_665 . ? 
Ca1 O1 Ca2 90.24(6) . . ? 
Al5 O2 Al6 130.15(11) 1_455 1_455 ? 
Al5 O2 Ca2 121.93(10) 1_455 . ? 
Al6 O2 Ca2 96.86(8) 1_455 . ? 
Al1 O3 Al5 116.45(10) 2 1_455 ? 
Al1 O3 Ca1 114.42(9) 2 1_565 ? 
Al5 O3 Ca1 126.30(10) 1_455 1_565 ? 
Al1 O4 Al2 126.12(11) . 2_545 ? 
Al1 O4 Ca1 120.69(9) . . ? 
Al2 O4 Ca1 107.50(8) 2_545 . ? 
Al1 O4 Ca2 84.94(7) . . ? 
Al2 O4 Ca2 122.08(9) 2_545 . ? 
Ca1 O4 Ca2 86.98(6) . . ? 
Al4 O5 Al3 119.36(10) . 3_665 ? 
Al4 O5 Ca2 122.54(9) . . ? 
Al3 O5 Ca2 116.56(9) 3_665 . ? 
Al4 O5 Ca1 105.44(8) . . ? 
Al3 O5 Ca1 86.52(7) 3_665 . ? 
Ca2 O5 Ca1 89.80(6) . . ? 
Al3 O6 Al2 114.86(10) . . ? 
Al3 O6 Ca1 118.47(9) . 1_565 ? 
Al2 O6 Ca1 126.45(9) . 1_565 ? 
Al2 O7 Al1 131.39(11) . . ? 
Al2 O7 Ca2 114.96(9) . . ? 
Al1 O7 Ca2 97.24(8) . . ? 
Al2 O7 Ca3 86.32(7) . . ? 
Al1 O7 Ca3 85.84(7) . . ? 
Ca2 O7 Ca3 145.89(8) . . ? 
Al1 O8 Al4 119.75(10) . . ? 
Al1 O8 Ca3 133.79(10) . 2_645 ? 
Al4 O8 Ca3 104.67(9) . 2_645 ? 
Al1 O8 Ca3 82.85(7) . . ? 
Al4 O8 Ca3 103.23(8) . . ? 
Ca3 O8 Ca3 99.73(6) 2_645 . ? 
Al4 O9 Al3 130.12(11) . 1_545 ? 
Al4 O9 Ca1 119.41(9) . 3_655 ? 
Al3 O9 Ca1 97.61(8) 1_545 3_655 ? 
Al4 O9 Ca3 80.85(7) . 2_645 ? 
Al3 O9 Ca3 84.89(7) 1_545 2_645 ? 
Ca1 O9 Ca3 147.13(8) 3_655 2_645 ? 
Al4 O10 Al6 118.08(11) . . ? 
Al4 O10 Ca2 123.92(9) . 3_665 ? 
Al6 O10 Ca2 117.03(9) . 3_665 ? 
Al3 O11 Al5 120.26(11) . . ? 
Al3 O11 Ca3 131.05(10) . . ? 
Al5 O11 Ca3 107.41(9) . . ? 
Al3 O11 Ca3 86.10(7) . 2_655 ? 
Al5 O11 Ca3 100.33(8) . 2_655 ? 
Ca3 O11 Ca3 96.32(6) . 2_655 ? 
Al6 O12 Al2 121.22(11) . 2_645 ? 
Al6 O12 Ca3 132.79(9) . 2_645 ? 
Al2 O12 Ca3 99.69(8) 2_645 2_645 ? 
Al6 O12 Ca3 88.02(7) . . ? 
Al2 O12 Ca3 110.35(8) 2_645 . ? 
Ca3 O12 Ca3 99.59(6) 2_645 . ? 

_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              20.81 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    0.212 
_refine_diff_density_min   -0.185 
_refine_diff_density_rms    0.060
