 
data_ig_goosb_ht_425_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Al2 Ca O21 Si6' 
_chemical_formula_weight          598.58 
 
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+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    11.7294(3) 
_cell_length_b                    16.2598(4) 
_cell_length_c                    8.1950(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1562.93(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(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     2.544 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1192 
_exptl_absorpt_coefficient_mu     1.098 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(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             21409 
_diffrn_reflns_av_R_equivalents   0.0697 
_diffrn_reflns_av_sigmaI/netI     0.0549 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.14 
_diffrn_reflns_theta_max          30.57 
_reflns_number_total              4773 
_reflns_number_gt                 3846 
_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^)+(0.0408P)^2^+0.0769P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.08(6) 
_refine_ls_number_reflns          4773 
_refine_ls_number_parameters      237 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0540 
_refine_ls_R_factor_gt            0.0377 
_refine_ls_wR_factor_ref          0.0917 
_refine_ls_wR_factor_gt           0.0839 
_refine_ls_goodness_of_fit_ref    1.045 
_refine_ls_restrained_S_all       1.045 
_refine_ls_shift/su_max           0.004 
_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 
Ca1B Ca 0.08551(19) 0.64499(19) 0.5533(4) 0.0492(8) Uani 0.86(2) 1 d P . . 
Ca1C Ca 0.097(4) 0.626(4) 0.523(6) 0.105(15) Uani 0.09(2) 1 d P . . 
Si1 Si -0.12191(7) 0.80493(5) 0.53028(11) 0.02445(18) Uani 1 1 d . . . 
Si2 Si 0.06594(7) 0.61951(5) -0.00555(11) 0.02532(18) Uani 1 1 d . . . 
Si3 Si 0.01165(7) 0.49550(5) 0.25718(11) 0.02507(18) Uani 1 1 d . . . 
Si4 Si -0.15601(8) 0.70416(5) 0.03177(12) 0.0299(2) Uani 1 1 d . . . 
Si5 Si -0.39079(7) 0.63357(5) -0.43206(12) 0.02620(19) Uani 1 1 d . . . 
Si6 Si -0.29233(7) 0.76642(5) -0.22142(11) 0.02550(18) Uani 1 1 d . . . 
Al1 Al -0.15951(8) 0.62721(6) 0.38314(12) 0.02455(19) Uani 1 1 d . . . 
Al2 Al -0.20336(8) 0.87600(6) 0.19089(12) 0.0256(2) Uani 1 1 d . . . 
O1 O -0.0949(2) 0.70851(13) 0.4943(3) 0.0348(5) Uani 1 1 d . . . 
O2 O 0.1467(2) 0.61195(15) -0.1651(3) 0.0340(5) Uani 1 1 d . . . 
O3 O -0.04037(19) 0.56088(14) 0.3894(3) 0.0318(5) Uani 1 1 d . . . 
O4 O -0.1836(2) 0.64931(18) 0.1856(3) 0.0493(7) Uani 1 1 d . . . 
O5 O -0.00297(19) 0.85331(14) 0.5455(3) 0.0355(5) Uani 1 1 d . . . 
O6 O -0.2089(2) 0.84426(15) 0.3971(3) 0.0349(5) Uani 1 1 d . . . 
O7 O -0.1853(2) 0.81448(16) 0.7033(3) 0.0408(6) Uani 1 1 d . . . 
O8 O 0.0287(2) 0.53360(14) 0.0740(3) 0.0382(6) Uani 1 1 d . . . 
O9 O -0.0427(2) 0.67225(16) -0.0637(4) 0.0443(7) Uani 1 1 d . . . 
O10 O 0.1280(3) 0.6666(2) 0.1403(4) 0.0587(9) Uani 1 1 d . . . 
O11 O -0.4262(2) 0.58140(15) -0.2727(3) 0.0377(6) Uani 1 1 d . . . 
O12 O -0.13154(19) 0.96659(14) 0.1681(3) 0.0365(6) Uani 1 1 d . . . 
O13 O -0.1468(2) 0.79937(16) 0.0744(3) 0.0444(6) Uani 1 1 d . . . 
O14 O -0.2572(2) 0.69405(15) -0.1023(3) 0.0421(6) Uani 1 1 d . . . 
O15 O -0.2835(2) 0.59835(16) -0.5238(3) 0.0403(6) Uani 1 1 d . . . 
O16 O -0.3631(2) 0.73042(14) -0.3763(3) 0.0330(5) 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 
Ca1B 0.0310(7) 0.0575(11) 0.0592(12) 0.0184(9) -0.0162(6) -0.0082(8) 
Ca1C 0.058(16) 0.14(3) 0.12(2) -0.03(2) -0.030(14) -0.064(16) 
Si1 0.0220(4) 0.0259(4) 0.0254(4) -0.0005(3) 0.0010(3) -0.0019(3) 
Si2 0.0212(4) 0.0263(4) 0.0285(5) -0.0008(3) 0.0025(3) -0.0020(3) 
Si3 0.0219(4) 0.0223(4) 0.0310(5) -0.0011(4) 0.0002(3) 0.0023(3) 
Si4 0.0266(4) 0.0334(4) 0.0298(5) 0.0008(4) -0.0026(4) 0.0064(3) 
Si5 0.0193(4) 0.0288(4) 0.0305(5) 0.0010(3) 0.0007(3) -0.0017(3) 
Si6 0.0230(4) 0.0274(4) 0.0260(5) 0.0000(3) 0.0006(3) 0.0026(3) 
Al1 0.0195(4) 0.0255(4) 0.0287(5) 0.0000(4) 0.0011(3) 0.0031(3) 
Al2 0.0198(4) 0.0277(4) 0.0295(5) 0.0000(4) -0.0029(4) -0.0016(3) 
O1 0.0323(11) 0.0254(10) 0.0468(15) -0.0031(10) -0.0066(11) -0.0002(9) 
O2 0.0247(11) 0.0401(12) 0.0371(13) 0.0003(11) 0.0074(10) 0.0006(10) 
O3 0.0293(11) 0.0296(11) 0.0364(14) -0.0025(10) 0.0012(10) 0.0059(9) 
O4 0.0516(17) 0.0604(17) 0.0359(16) 0.0145(13) -0.0023(13) 0.0039(13) 
O5 0.0231(10) 0.0390(12) 0.0444(15) -0.0069(11) 0.0065(11) -0.0060(9) 
O6 0.0309(12) 0.0433(13) 0.0304(13) 0.0052(11) -0.0021(10) 0.0036(10) 
O7 0.0416(14) 0.0492(15) 0.0317(15) -0.0071(11) 0.0104(11) -0.0173(11) 
O8 0.0482(15) 0.0283(11) 0.0382(15) 0.0024(10) 0.0048(12) -0.0035(10) 
O9 0.0353(13) 0.0520(15) 0.0457(16) 0.0051(13) 0.0070(12) 0.0174(11) 
O10 0.0532(18) 0.0682(19) 0.0548(19) -0.0170(16) -0.0084(15) -0.0280(15) 
O11 0.0353(13) 0.0397(13) 0.0380(14) 0.0023(11) -0.0003(11) -0.0137(10) 
O12 0.0248(11) 0.0343(12) 0.0502(16) 0.0055(11) -0.0051(11) -0.0073(9) 
O13 0.0418(14) 0.0394(13) 0.0521(17) -0.0117(13) 0.0012(13) 0.0053(11) 
O14 0.0412(14) 0.0369(12) 0.0483(16) 0.0127(12) -0.0158(12) -0.0065(11) 
O15 0.0275(12) 0.0434(13) 0.0500(17) 0.0000(12) 0.0094(12) 0.0015(10) 
O16 0.0332(12) 0.0304(11) 0.0355(13) 0.0001(10) -0.0076(10) -0.0033(9) 
 
_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 
Ca1B O1 2.404(3) . ? 
Ca1B O3 2.419(4) . ? 
Ca1B O6 2.452(3) 4_566 ? 
Ca1B O2 2.476(4) 1_556 ? 
Ca1B O16 2.564(3) 4_565 ? 
Ca1B Al1 3.207(3) . ? 
Ca1B Al2 3.263(3) 4_566 ? 
Ca1B Si6 3.395(3) 4_565 ? 
Ca1B Si3 3.542(4) . ? 
Ca1B Si1 3.566(3) . ? 
Ca1B Si1 3.593(3) 4_566 ? 
Ca1C O3 2.21(3) . ? 
Ca1C O6 2.42(3) 4_566 ? 
Ca1C O2 2.63(4) 1_556 ? 
Ca1C O1 2.64(7) . ? 
Ca1C O16 2.67(4) 4_565 ? 
Ca1C O12 3.05(8) 3_545 ? 
Ca1C Si3 3.20(6) . ? 
Ca1C Al1 3.22(3) . ? 
Ca1C Si6 3.30(4) 4_565 ? 
Ca1C Al2 3.31(3) 4_566 ? 
Ca1C Si1 3.51(3) 4_566 ? 
Si1 O5 1.606(2) . ? 
Si1 O7 1.608(3) . ? 
Si1 O6 1.625(2) . ? 
Si1 O1 1.626(2) . ? 
Si1 Ca1C 3.51(3) 4_466 ? 
Si1 Ca1B 3.593(3) 4_466 ? 
Si2 O10 1.595(3) . ? 
Si2 O8 1.602(2) . ? 
Si2 O9 1.608(3) . ? 
Si2 O2 1.619(2) . ? 
Si3 O12 1.604(2) 3_545 ? 
Si3 O11 1.621(2) 2_465 ? 
Si3 O3 1.636(2) . ? 
Si3 O8 1.636(3) . ? 
Si4 O4 1.578(3) . ? 
Si4 O13 1.591(3) . ? 
Si4 O14 1.625(3) . ? 
Si4 O9 1.627(3) . ? 
Si4 Si6 2.8083(13) . ? 
Si5 O15 1.574(2) . ? 
Si5 O11 1.612(3) . ? 
Si5 O5 1.625(2) 4_465 ? 
Si5 O16 1.672(2) . ? 
Si6 O10 1.582(3) 4_465 ? 
Si6 O14 1.584(3) . ? 
Si6 O7 1.602(2) 1_554 ? 
Si6 O16 1.625(2) . ? 
Si6 Ca1C 3.30(4) 4_465 ? 
Si6 Ca1B 3.395(3) 4_465 ? 
Al1 O4 1.682(3) . ? 
Al1 O15 1.707(2) 1_556 ? 
Al1 O3 1.766(2) . ? 
Al1 O1 1.775(2) . ? 
Al2 O13 1.704(3) . ? 
Al2 O12 1.707(2) . ? 
Al2 O6 1.768(3) . ? 
Al2 O2 1.782(2) 4_465 ? 
Al2 Ca1B 3.263(3) 4_466 ? 
Al2 Ca1C 3.31(3) 4_466 ? 
O2 Al2 1.782(2) 4_565 ? 
O2 Ca1B 2.476(4) 1_554 ? 
O2 Ca1C 2.63(4) 1_554 ? 
O5 Si5 1.625(2) 4_565 ? 
O6 Ca1C 2.42(3) 4_466 ? 
O6 Ca1B 2.452(3) 4_466 ? 
O7 Si6 1.602(2) 1_556 ? 
O10 Si6 1.582(3) 4_565 ? 
O11 Si3 1.621(2) 2_464 ? 
O12 Si3 1.604(2) 3 ? 
O12 Ca1C 3.05(8) 3 ? 
O15 Al1 1.707(2) 1_554 ? 
O16 Ca1B 2.564(3) 4_465 ? 
O16 Ca1C 2.67(4) 4_465 ? 
 
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 Ca1B O3 66.05(10) . . ? 
O1 Ca1B O6 150.29(16) . 4_566 ? 
O3 Ca1B O6 137.11(18) . 4_566 ? 
O1 Ca1B O2 122.40(16) . 1_556 ? 
O3 Ca1B O2 124.86(12) . 1_556 ? 
O6 Ca1B O2 64.90(10) 4_566 1_556 ? 
O1 Ca1B O16 75.74(9) . 4_565 ? 
O3 Ca1B O16 106.03(12) . 4_565 ? 
O6 Ca1B O16 78.83(11) 4_566 4_565 ? 
O2 Ca1B O16 129.11(16) 1_556 4_565 ? 
O1 Ca1B Al1 33.12(7) . . ? 
O3 Ca1B Al1 32.96(6) . . ? 
O6 Ca1B Al1 163.71(15) 4_566 . ? 
O2 Ca1B Al1 130.20(11) 1_556 . ? 
O16 Ca1B Al1 92.06(8) 4_565 . ? 
O1 Ca1B Al2 147.39(17) . 4_566 ? 
O3 Ca1B Al2 139.53(12) . 4_566 ? 
O6 Ca1B Al2 32.25(7) 4_566 4_566 ? 
O2 Ca1B Al2 32.68(6) 1_556 4_566 ? 
O16 Ca1B Al2 105.53(11) 4_565 4_566 ? 
Al1 Ca1B Al2 161.82(8) . 4_566 ? 
O1 Ca1B Si6 91.61(8) . 4_565 ? 
O3 Ca1B Si6 93.02(11) . 4_565 ? 
O6 Ca1B Si6 71.79(8) 4_566 4_565 ? 
O2 Ca1B Si6 135.77(11) 1_556 4_565 ? 
O16 Ca1B Si6 27.38(6) 4_565 4_565 ? 
Al1 Ca1B Si6 93.91(7) . 4_565 ? 
Al2 Ca1B Si6 103.82(7) 4_566 4_565 ? 
O1 Ca1B Si3 86.66(11) . . ? 
O3 Ca1B Si3 23.46(7) . . ? 
O6 Ca1B Si3 113.77(13) 4_566 . ? 
O2 Ca1B Si3 124.10(11) 1_556 . ? 
O16 Ca1B Si3 102.24(11) 4_565 . ? 
Al1 Ca1B Si3 54.63(6) . . ? 
Al2 Ca1B Si3 123.65(9) 4_566 . ? 
Si6 Ca1B Si3 81.11(8) 4_565 . ? 
O1 Ca1B Si1 22.40(7) . . ? 
O3 Ca1B Si1 88.08(8) . . ? 
O6 Ca1B Si1 128.88(13) 4_566 . ? 
O2 Ca1B Si1 113.91(14) 1_556 . ? 
O16 Ca1B Si1 63.53(7) 4_565 . ? 
Al1 Ca1B Si1 55.35(4) . . ? 
Al2 Ca1B Si1 128.91(13) 4_566 . ? 
Si6 Ca1B Si1 86.34(4) 4_565 . ? 
Si3 Ca1B Si1 107.30(7) . . ? 
O1 Ca1B Si1 134.84(9) . 4_566 ? 
O3 Ca1B Si1 127.24(14) . 4_566 ? 
O6 Ca1B Si1 22.49(6) 4_566 4_566 ? 
O2 Ca1B Si1 87.14(9) 1_556 4_566 ? 
O16 Ca1B Si1 59.23(7) 4_565 4_566 ? 
Al1 Ca1B Si1 142.50(9) . 4_566 ? 
Al2 Ca1B Si1 54.63(4) 4_566 4_566 ? 
Si6 Ca1B Si1 49.31(4) 4_565 4_566 ? 
Si3 Ca1B Si1 104.98(9) . 4_566 ? 
Si1 Ca1B Si1 118.44(7) . 4_566 ? 
O3 Ca1C O6 156(4) . 4_566 ? 
O3 Ca1C O2 127.0(14) . 1_556 ? 
O6 Ca1C O2 62.9(7) 4_566 1_556 ? 
O3 Ca1C O1 65.0(11) . . ? 
O6 Ca1C O1 136(3) 4_566 . ? 
O2 Ca1C O1 109(3) 1_556 . ? 
O3 Ca1C O16 108.8(13) . 4_565 ? 
O6 Ca1C O16 77.3(8) 4_566 4_565 ? 
O2 Ca1C O16 118(2) 1_556 4_565 ? 
O1 Ca1C O16 70.2(15) . 4_565 ? 
O3 Ca1C O12 56.0(16) . 3_545 ? 
O6 Ca1C O12 101(3) 4_566 3_545 ? 
O2 Ca1C O12 113(2) 1_556 3_545 ? 
O1 Ca1C O12 120.1(11) . 3_545 ? 
O16 Ca1C O12 119(2) 4_565 3_545 ? 
O3 Ca1C Si3 28.5(10) . . ? 
O6 Ca1C Si3 128(3) 4_566 . ? 
O2 Ca1C Si3 132.5(18) 1_556 . ? 
O1 Ca1C Si3 90.6(7) . . ? 
O16 Ca1C Si3 109.2(14) 4_565 . ? 
O12 Ca1C Si3 29.7(7) 3_545 . ? 
O3 Ca1C Al1 31.5(7) . . ? 
O6 Ca1C Al1 167(2) 4_566 . ? 
O2 Ca1C Al1 124(2) 1_556 . ? 
O1 Ca1C Al1 33.5(4) . . ? 
O16 Ca1C Al1 89.8(13) 4_565 . ? 
O12 Ca1C Al1 87.1(11) 3_545 . ? 
Si3 Ca1C Al1 58.0(5) . . ? 
O3 Ca1C Si6 99.8(14) . 4_565 ? 
O6 Ca1C Si6 74.0(9) 4_566 4_565 ? 
O2 Ca1C Si6 133.3(10) 1_556 4_565 ? 
O1 Ca1C Si6 89.8(12) . 4_565 ? 
O16 Ca1C Si6 29.3(4) 4_565 4_565 ? 
O12 Ca1C Si6 90.9(18) 3_545 4_565 ? 
Si3 Ca1C Si6 88.0(14) . 4_565 ? 
Al1 Ca1C Si6 95.6(9) . 4_565 ? 
O3 Ca1C Al2 149(2) . 4_566 ? 
O6 Ca1C Al2 31.2(4) 4_566 4_566 ? 
O2 Ca1C Al2 32.4(3) 1_556 4_566 ? 
O1 Ca1C Al2 132(3) . 4_566 ? 
O16 Ca1C Al2 101.6(9) 4_565 4_566 ? 
O12 Ca1C Al2 105(2) 3_545 4_566 ? 
Si3 Ca1C Al2 134(2) . 4_566 ? 
Al1 Ca1C Al2 156(2) . 4_566 ? 
Si6 Ca1C Al2 104.8(7) 4_565 4_566 ? 
O3 Ca1C Si1 141(3) . 4_566 ? 
O6 Ca1C Si1 23.8(5) 4_566 4_566 ? 
O2 Ca1C Si1 86.5(7) 1_556 4_566 ? 
O1 Ca1C Si1 128.8(17) . 4_566 ? 
O16 Ca1C Si1 59.9(6) 4_565 4_566 ? 
O12 Ca1C Si1 95(2) 3_545 4_566 ? 
Si3 Ca1C Si1 115(2) . 4_566 ? 
Al1 Ca1C Si1 146.2(11) . 4_566 ? 
Si6 Ca1C Si1 50.7(5) 4_565 4_566 ? 
Al2 Ca1C Si1 55.0(4) 4_566 4_566 ? 
O5 Si1 O7 106.61(13) . . ? 
O5 Si1 O6 113.86(14) . . ? 
O7 Si1 O6 105.30(14) . . ? 
O5 Si1 O1 108.49(12) . . ? 
O7 Si1 O1 110.05(14) . . ? 
O6 Si1 O1 112.31(13) . . ? 
O5 Si1 Ca1C 131.8(12) . 4_466 ? 
O7 Si1 Ca1C 69.1(8) . 4_466 ? 
O6 Si1 Ca1C 37.0(6) . 4_466 ? 
O1 Si1 Ca1C 118.1(14) . 4_466 ? 
O5 Si1 Ca1B 76.14(10) . . ? 
O7 Si1 Ca1B 109.83(12) . . ? 
O6 Si1 Ca1B 138.64(11) . . ? 
O1 Si1 Ca1B 34.29(10) . . ? 
Ca1C Si1 Ca1B 151.8(13) 4_466 . ? 
O5 Si1 Ca1B 137.17(10) . 4_466 ? 
O7 Si1 Ca1B 72.81(11) . 4_466 ? 
O6 Si1 Ca1B 35.25(10) . 4_466 ? 
O1 Si1 Ca1B 111.70(10) . 4_466 ? 
Ca1C Si1 Ca1B 6.7(13) 4_466 4_466 ? 
Ca1B Si1 Ca1B 145.79(4) . 4_466 ? 
O10 Si2 O8 103.76(16) . . ? 
O10 Si2 O9 109.14(17) . . ? 
O8 Si2 O9 111.68(14) . . ? 
O10 Si2 O2 111.99(16) . . ? 
O8 Si2 O2 114.94(13) . . ? 
O9 Si2 O2 105.35(14) . . ? 
O12 Si3 O11 111.93(14) 3_545 2_465 ? 
O12 Si3 O3 105.34(14) 3_545 . ? 
O11 Si3 O3 111.77(13) 2_465 . ? 
O12 Si3 O8 110.73(14) 3_545 . ? 
O11 Si3 O8 103.23(13) 2_465 . ? 
O3 Si3 O8 114.04(13) . . ? 
O12 Si3 Ca1C 70.1(12) 3_545 . ? 
O11 Si3 Ca1C 143.8(8) 2_465 . ? 
O3 Si3 Ca1C 40.2(12) . . ? 
O8 Si3 Ca1C 109.6(6) . . ? 
O12 Si3 Ca1B 74.06(10) 3_545 . ? 
O11 Si3 Ca1B 141.64(11) 2_465 . ? 
O3 Si3 Ca1B 36.06(9) . . ? 
O8 Si3 Ca1B 109.81(10) . . ? 
Ca1C Si3 Ca1B 4.2(12) . . ? 
O4 Si4 O13 112.86(17) . . ? 
O4 Si4 O14 109.43(15) . . ? 
O13 Si4 O14 107.26(15) . . ? 
O4 Si4 O9 111.82(15) . . ? 
O13 Si4 O9 111.13(15) . . ? 
O14 Si4 O9 103.83(15) . . ? 
O4 Si4 Si6 132.62(11) . . ? 
O13 Si4 Si6 81.39(11) . . ? 
O14 Si4 Si6 28.54(9) . . ? 
O9 Si4 Si6 102.98(11) . . ? 
O15 Si5 O11 113.70(14) . . ? 
O15 Si5 O5 114.95(14) . 4_465 ? 
O11 Si5 O5 108.88(14) . 4_465 ? 
O15 Si5 O16 108.54(13) . . ? 
O11 Si5 O16 108.93(13) . . ? 
O5 Si5 O16 100.96(12) 4_465 . ? 
O10 Si6 O14 113.97(17) 4_465 . ? 
O10 Si6 O7 106.79(17) 4_465 1_554 ? 
O14 Si6 O7 113.33(15) . 1_554 ? 
O10 Si6 O16 105.94(16) 4_465 . ? 
O14 Si6 O16 110.28(13) . . ? 
O7 Si6 O16 105.96(13) 1_554 . ? 
O10 Si6 Si4 105.90(13) 4_465 . ? 
O14 Si6 Si4 29.36(10) . . ? 
O7 Si6 Si4 90.83(11) 1_554 . ? 
O16 Si6 Si4 137.54(9) . . ? 
O10 Si6 Ca1C 73.5(8) 4_465 4_465 ? 
O14 Si6 Ca1C 163.8(15) . 4_465 ? 
O7 Si6 Ca1C 76.1(10) 1_554 4_465 ? 
O16 Si6 Ca1C 53.6(15) . 4_465 ? 
Si4 Si6 Ca1C 165.8(13) . 4_465 ? 
O10 Si6 Ca1B 78.19(14) 4_465 4_465 ? 
O14 Si6 Ca1B 156.79(12) . 4_465 ? 
O7 Si6 Ca1B 79.34(11) 1_554 4_465 ? 
O16 Si6 Ca1B 46.51(10) . 4_465 ? 
Si4 Si6 Ca1B 170.12(5) . 4_465 ? 
Ca1C Si6 Ca1B 7.1(14) 4_465 4_465 ? 
O4 Al1 O15 110.19(15) . 1_556 ? 
O4 Al1 O3 106.96(14) . . ? 
O15 Al1 O3 119.54(12) 1_556 . ? 
O4 Al1 O1 113.99(14) . . ? 
O15 Al1 O1 109.81(13) 1_556 . ? 
O3 Al1 O1 95.86(11) . . ? 
O4 Al1 Ca1B 123.36(12) . . ? 
O15 Al1 Ca1B 126.41(11) 1_556 . ? 
O3 Al1 Ca1B 48.19(11) . . ? 
O1 Al1 Ca1B 47.73(10) . . ? 
O4 Al1 Ca1C 120.1(9) . . ? 
O15 Al1 Ca1C 129.4(8) 1_556 . ? 
O3 Al1 Ca1C 41.0(14) . . ? 
O1 Al1 Ca1C 54.9(14) . . ? 
Ca1B Al1 Ca1C 7.6(15) . . ? 
O13 Al2 O12 112.18(14) . . ? 
O13 Al2 O6 109.63(13) . . ? 
O12 Al2 O6 111.99(13) . . ? 
O13 Al2 O2 113.46(13) . 4_465 ? 
O12 Al2 O2 112.28(12) . 4_465 ? 
O6 Al2 O2 96.29(12) . 4_465 ? 
O13 Al2 Ca1B 125.38(12) . 4_466 ? 
O12 Al2 Ca1B 122.35(12) . 4_466 ? 
O6 Al2 Ca1B 47.75(9) . 4_466 ? 
O2 Al2 Ca1B 48.60(10) 4_465 4_466 ? 
O13 Al2 Ca1C 131.8(13) . 4_466 ? 
O12 Al2 Ca1C 115.6(14) . 4_466 ? 
O6 Al2 Ca1C 45.2(7) . 4_466 ? 
O2 Al2 Ca1C 52.3(10) 4_465 4_466 ? 
Ca1B Al2 Ca1C 7.4(15) 4_466 4_466 ? 
Si1 O1 Al1 136.70(15) . . ? 
Si1 O1 Ca1B 123.30(15) . . ? 
Al1 O1 Ca1B 99.14(14) . . ? 
Si1 O1 Ca1C 130.1(11) . . ? 
Al1 O1 Ca1C 91.6(12) . . ? 
Ca1B O1 Ca1C 8.1(13) . . ? 
Si2 O2 Al2 131.67(17) . 4_565 ? 
Si2 O2 Ca1B 124.51(14) . 1_554 ? 
Al2 O2 Ca1B 98.71(12) 4_565 1_554 ? 
Si2 O2 Ca1C 130.4(14) . 1_554 ? 
Al2 O2 Ca1C 95.4(10) 4_565 1_554 ? 
Ca1B O2 Ca1C 8.9(18) 1_554 1_554 ? 
Si3 O3 Al1 132.27(16) . . ? 
Si3 O3 Ca1C 111(2) . . ? 
Al1 O3 Ca1C 107(2) . . ? 
Si3 O3 Ca1B 120.49(14) . . ? 
Al1 O3 Ca1B 98.85(12) . . ? 
Ca1C O3 Ca1B 9(2) . . ? 
Si4 O4 Al1 148.8(2) . . ? 
Si1 O5 Si5 136.30(17) . 4_565 ? 
Si1 O6 Al2 137.22(16) . . ? 
Si1 O6 Ca1C 119.2(10) . 4_466 ? 
Al2 O6 Ca1C 103.6(10) . 4_466 ? 
Si1 O6 Ca1B 122.27(14) . 4_466 ? 
Al2 O6 Ca1B 100.00(12) . 4_466 ? 
Ca1C O6 Ca1B 10(2) 4_466 4_466 ? 
Si6 O7 Si1 130.90(16) 1_556 . ? 
Si2 O8 Si3 137.45(18) . . ? 
Si2 O9 Si4 132.4(2) . . ? 
Si6 O10 Si2 156.2(2) 4_565 . ? 
Si5 O11 Si3 133.48(18) . 2_464 ? 
Si3 O12 Al2 130.08(16) 3 . ? 
Si3 O12 Ca1C 80.3(7) 3 3 ? 
Al2 O12 Ca1C 148.6(7) . 3 ? 
Si4 O13 Al2 143.92(19) . . ? 
Si6 O14 Si4 122.11(16) . . ? 
Si5 O15 Al1 142.59(17) . 1_554 ? 
Si6 O16 Si5 130.70(15) . . ? 
Si6 O16 Ca1B 106.10(14) . 4_465 ? 
Si5 O16 Ca1B 122.95(15) . 4_465 ? 
Si6 O16 Ca1C 97.2(18) . 4_465 ? 
Si5 O16 Ca1C 132.0(18) . 4_465 ? 
Ca1B O16 Ca1C 9.0(17) 4_465 4_465 ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              30.57 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.406 
_refine_diff_density_min   -0.340 
_refine_diff_density_rms    0.081 
