 
data_1felbx0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H3.17 Al7.17 B3.04 Ca0.02 F0.70 Fe0.91 K0.01 Li0.81 Mg0 Mn0.09 Na0.83 O234.30 Si5.92 Ti0 Zn0.06' 
_chemical_formula_weight          1043.54 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O2-'   0.0080   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Li'  'Li'  -0.0003   0.0001 
 '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' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Na'  'Na'   0.0362   0.0249 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ti'  'Ti'   0.2776   0.4457 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.2494 
 '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' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 '-y+2/3, -x+1/3, z+1/3' 
 '-x+y+2/3, y+1/3, z+1/3' 
 'x+2/3, x-y+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-y+1/3, -x+2/3, z+2/3' 
 '-x+y+1/3, y+2/3, z+2/3' 
 'x+1/3, x-y+2/3, z+2/3' 
 
_cell_length_a                    15.9083(6) 
_cell_length_b                    15.9083(6) 
_cell_length_c                    7.1229(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      1561.11(11) 
_cell_formula_units_Z             3 
_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     3.330 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1704 
_exptl_absorpt_coefficient_mu     1.639 
_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             4617 
_diffrn_reflns_av_R_equivalents   0.0222 
_diffrn_reflns_av_sigmaI/netI     0.0192 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.56 
_diffrn_reflns_theta_max          29.97 
_reflns_number_total              1109 
_reflns_number_gt                 1109 
_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^)+(0.0157P)^2^+2.4232P] 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        0.0034(2) 
_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    0.02(3) 
_refine_ls_number_reflns          1109 
_refine_ls_number_parameters      90 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0175 
_refine_ls_R_factor_gt            0.0175 
_refine_ls_wR_factor_ref          0.0429 
_refine_ls_wR_factor_gt           0.0429 
_refine_ls_goodness_of_fit_ref    1.175 
_refine_ls_restrained_S_all       1.174 
_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 
X Na 0.0000 0.0000 0.2364(3) 0.0261(8) Uani 0.911(10) 6 d SP . . 
YAL Al 0.12424(5) 0.06212(2) 0.62767(11) 0.0104(2) Uani 0.413(6) 2 d SP . . 
YLI Li 0.12424(5) 0.06212(2) 0.62767(11) 0.0104(2) Uani 0.253(6) 2 d SP . . 
YFE Fe 0.12424(5) 0.06212(2) 0.62767(11) 0.0104(2) Uani 0.33 2 d SP . . 
Z Al 0.29768(4) 0.26081(4) 0.61157(10) 0.00780(11) Uani 1 1 d . . . 
Si Si 0.19200(3) 0.18999(3) 0.0000 0.00646(10) Uani 1 1 d . . . 
B B 0.10948(10) 0.2190(2) 0.4553(4) 0.0092(4) Uani 1 2 d S . . 
O1 F 0.0238(3) 0.01188(13) 0.7854(5) 0.0142(10) Uiso 0.33 2 d SP . . 
O2 O2- 0.0518(2) 0.9299(2) 0.4846(3) 0.0103(5) Uiso 0.50 1 d P . . 
O3 O2- 0.26888(14) 0.13444(7) 0.5097(2) 0.0110(3) Uani 1 2 d SD . . 
O4 O2- 0.09313(6) 0.18626(13) 0.0709(2) 0.0100(3) Uani 1 2 d S . . 
O5 O2- 0.18668(13) 0.09334(7) 0.0938(2) 0.0105(3) Uani 1 2 d S . . 
O6 O2- 0.19722(8) 0.18699(8) 0.77565(18) 0.0089(2) Uani 1 1 d . . . 
O7 O2- 0.28568(8) 0.28588(8) 0.08039(17) 0.0079(2) Uani 1 1 d . . . 
O8 O2- 0.20996(9) 0.27053(9) 0.44143(18) 0.0095(2) Uani 1 1 d . . . 
H3 H 0.262(2) 0.1308(12) 0.3728(5) 0.015 Uiso 1 2 d SD . . 
 
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 
X 0.0286(10) 0.0286(10) 0.0212(12) 0.000 0.000 0.0143(5) 
YAL 0.0100(3) 0.0088(2) 0.0129(3) -0.00058(10) -0.0012(2) 0.00502(16) 
YLI 0.0100(3) 0.0088(2) 0.0129(3) -0.00058(10) -0.0012(2) 0.00502(16) 
YFE 0.0100(3) 0.0088(2) 0.0129(3) -0.00058(10) -0.0012(2) 0.00502(16) 
Z 0.0079(2) 0.0093(2) 0.0067(2) 0.00076(17) 0.00047(16) 0.00472(18) 
Si 0.0063(2) 0.00612(19) 0.00689(18) -0.00027(14) 0.00008(15) 0.00302(14) 
B 0.0098(8) 0.0108(11) 0.0073(10) 0.0000(8) 0.0000(4) 0.0054(5) 
O3 0.0206(9) 0.0104(5) 0.0053(7) 0.0000(3) 0.0000(6) 0.0103(5) 
O4 0.0086(6) 0.0131(8) 0.0099(7) -0.0006(6) -0.0003(3) 0.0065(4) 
O5 0.0147(8) 0.0088(5) 0.0100(7) 0.0002(3) 0.0004(6) 0.0074(4) 
O6 0.0084(5) 0.0104(5) 0.0061(5) 0.0000(4) 0.0001(4) 0.0034(4) 
O7 0.0073(5) 0.0072(5) 0.0074(5) -0.0010(4) 0.0004(4) 0.0023(4) 
O8 0.0075(5) 0.0117(6) 0.0105(5) 0.0028(4) 0.0009(4) 0.0056(5) 
 
_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 
X O2 2.443(3) 2_665 ? 
X O2 2.443(3) 6_565 ? 
X O2 2.443(3) 4_655 ? 
X O2 2.443(3) 1_545 ? 
X O2 2.443(3) 5_445 ? 
X O2 2.443(3) 3_455 ? 
X O5 2.765(2) 2 ? 
X O5 2.765(2) . ? 
X O5 2.765(2) 3 ? 
X O4 2.824(2) . ? 
X O4 2.824(2) 2 ? 
X O4 2.824(2) 3 ? 
YAL O1 1.783(4) . ? 
YAL O2 1.872(3) 4_655 ? 
YAL O2 1.872(3) 2_665 ? 
YAL O6 2.0245(13) . ? 
YAL O6 2.0245(13) 6 ? 
YAL O2 2.090(3) 1_545 ? 
YAL O2 2.090(3) 6_565 ? 
YAL O3 2.1625(19) . ? 
YAL O1 2.204(3) 3 ? 
YAL O1 2.204(3) 2 ? 
YAL YLI 2.9647(11) 2 ? 
YAL YAL 2.9647(11) 2 ? 
Z O6 1.8500(13) . ? 
Z O7 1.8805(12) 8 ? 
Z O8 1.8821(13) 8 ? 
Z O8 1.9120(13) . ? 
Z O7 1.9548(12) 15 ? 
Z O3 1.9638(9) . ? 
Z Z 2.9381(5) 15_554 ? 
Z Z 2.9382(5) 8 ? 
Si O6 1.6021(13) 1_554 ? 
Si O7 1.6133(12) . ? 
Si O4 1.6245(7) . ? 
Si O5 1.6392(8) . ? 
Si YLI 3.1844(7) 1_554 ? 
B O2 1.361(3) 2_665 ? 
B O2 1.361(3) 6_565 ? 
B O8 1.3880(19) 5 ? 
B O8 1.3880(19) . ? 
O1 O1 0.567(6) 3 ? 
O1 O1 0.567(6) 2 ? 
O1 YAL 2.204(3) 2 ? 
O1 YLI 2.204(3) 2 ? 
O1 YFE 2.204(3) 2 ? 
O1 YLI 2.204(3) 3 ? 
O1 YFE 2.204(3) 3 ? 
O1 YAL 2.204(3) 3 ? 
O2 B 1.361(3) 3_565 ? 
O2 YFE 1.872(3) 3_565 ? 
O2 YLI 1.872(3) 3_565 ? 
O2 YAL 1.872(3) 3_565 ? 
O2 YAL 2.090(3) 1_565 ? 
O2 YLI 2.090(3) 1_565 ? 
O2 YFE 2.090(3) 1_565 ? 
O2 X 2.443(3) 1_565 ? 
O3 Z 1.9638(9) 6 ? 
O3 H3 0.9799(10) . ? 
O4 Si 1.6245(7) 5 ? 
O5 Si 1.6392(8) 6 ? 
O6 Si 1.6022(13) 1_556 ? 
O7 Z 1.8805(12) 15_554 ? 
O7 Z 1.9549(12) 8_554 ? 
O8 Z 1.8821(13) 15_554 ? 
 
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 
O2 X O2 6.84(16) 2_665 6_565 ? 
O2 X O2 68.89(14) 2_665 4_655 ? 
O2 X O2 73.40(10) 6_565 4_655 ? 
O2 X O2 73.40(10) 2_665 1_545 ? 
O2 X O2 77.39(14) 6_565 1_545 ? 
O2 X O2 6.84(16) 4_655 1_545 ? 
O2 X O2 77.39(14) 2_665 5_445 ? 
O2 X O2 73.40(10) 6_565 5_445 ? 
O2 X O2 73.40(10) 4_655 5_445 ? 
O2 X O2 68.89(14) 1_545 5_445 ? 
O2 X O2 73.40(10) 2_665 3_455 ? 
O2 X O2 68.89(14) 6_565 3_455 ? 
O2 X O2 77.39(14) 4_655 3_455 ? 
O2 X O2 73.40(10) 1_545 3_455 ? 
O2 X O2 6.84(16) 5_445 3_455 ? 
O2 X O5 89.67(8) 2_665 2 ? 
O2 X O5 84.16(7) 6_565 2 ? 
O2 X O5 154.87(10) 4_655 2 ? 
O2 X O5 154.87(10) 1_545 2 ? 
O2 X O5 89.67(8) 5_445 2 ? 
O2 X O5 84.16(7) 3_455 2 ? 
O2 X O5 84.16(7) 2_665 . ? 
O2 X O5 89.67(8) 6_565 . ? 
O2 X O5 84.16(7) 4_655 . ? 
O2 X O5 89.67(8) 1_545 . ? 
O2 X O5 154.87(10) 5_445 . ? 
O2 X O5 154.87(10) 3_455 . ? 
O5 X O5 107.31(6) 2 . ? 
O2 X O5 154.87(10) 2_665 3 ? 
O2 X O5 154.87(10) 6_565 3 ? 
O2 X O5 89.67(8) 4_655 3 ? 
O2 X O5 84.15(7) 1_545 3 ? 
O2 X O5 84.16(7) 5_445 3 ? 
O2 X O5 89.67(8) 3_455 3 ? 
O5 X O5 107.31(6) 2 3 ? 
O5 X O5 107.31(6) . 3 ? 
O2 X O4 71.18(6) 2_665 . ? 
O2 X O4 71.18(6) 6_565 . ? 
O2 X O4 124.58(9) 4_655 . ? 
O2 X O4 131.41(9) 1_545 . ? 
O2 X O4 131.41(9) 5_445 . ? 
O2 X O4 124.58(9) 3_455 . ? 
O5 X O4 54.83(2) 2 . ? 
O5 X O4 54.83(2) . . ? 
O5 X O4 133.77(10) 3 . ? 
O2 X O4 131.41(9) 2_665 2 ? 
O2 X O4 124.58(9) 6_565 2 ? 
O2 X O4 131.41(9) 4_655 2 ? 
O2 X O4 124.58(9) 1_545 2 ? 
O2 X O4 71.18(6) 5_445 2 ? 
O2 X O4 71.18(6) 3_455 2 ? 
O5 X O4 54.83(2) 2 2 ? 
O5 X O4 133.77(10) . 2 ? 
O5 X O4 54.84(2) 3 2 ? 
O4 X O4 103.80(6) . 2 ? 
O2 X O4 124.58(9) 2_665 3 ? 
O2 X O4 131.41(9) 6_565 3 ? 
O2 X O4 71.18(6) 4_655 3 ? 
O2 X O4 71.18(6) 1_545 3 ? 
O2 X O4 124.58(9) 5_445 3 ? 
O2 X O4 131.41(9) 3_455 3 ? 
O5 X O4 133.77(10) 2 3 ? 
O5 X O4 54.83(2) . 3 ? 
O5 X O4 54.83(2) 3 3 ? 
O4 X O4 103.80(6) . 3 ? 
O4 X O4 103.80(6) 2 3 ? 
O1 YAL O2 91.93(12) . 4_655 ? 
O1 YAL O2 91.93(12) . 2_665 ? 
O2 YAL O2 95.16(12) 4_655 2_665 ? 
O1 YAL O6 93.30(9) . . ? 
O2 YAL O6 173.69(10) 4_655 . ? 
O2 YAL O6 88.20(7) 2_665 . ? 
O1 YAL O6 93.30(9) . 6 ? 
O2 YAL O6 88.20(7) 4_655 6 ? 
O2 YAL O6 173.69(10) 2_665 6 ? 
O6 YAL O6 87.97(7) . 6 ? 
O1 YAL O2 86.36(11) . 1_545 ? 
O2 YAL O2 5.60(13) 4_655 1_545 ? 
O2 YAL O2 94.81(11) 2_665 1_545 ? 
O6 YAL O2 176.98(7) . 1_545 ? 
O6 YAL O2 89.05(6) 6 1_545 ? 
O1 YAL O2 86.36(11) . 6_565 ? 
O2 YAL O2 94.81(11) 4_655 6_565 ? 
O2 YAL O2 5.60(13) 2_665 6_565 ? 
O6 YAL O2 89.05(6) . 6_565 ? 
O6 YAL O2 176.98(7) 6 6_565 ? 
O2 YAL O2 93.93(11) 1_545 6_565 ? 
O1 YAL O3 163.80(13) . . ? 
O2 YAL O3 98.95(9) 4_655 . ? 
O2 YAL O3 98.95(9) 2_665 . ? 
O6 YAL O3 75.21(5) . . ? 
O6 YAL O3 75.21(5) 6 . ? 
O2 YAL O3 104.51(8) 1_545 . ? 
O2 YAL O3 104.51(8) 6_565 . ? 
O1 YAL O1 10.98(13) . 3 ? 
O2 YAL O1 81.00(13) 4_655 3 ? 
O2 YAL O1 91.92(11) 2_665 3 ? 
O6 YAL O1 104.27(10) . 3 ? 
O6 YAL O1 93.89(8) 6 3 ? 
O2 YAL O1 75.41(12) 1_545 3 ? 
O2 YAL O1 86.34(10) 6_565 3 ? 
O3 YAL O1 169.08(8) . 3 ? 
O1 YAL O1 10.98(13) . 2 ? 
O2 YAL O1 91.92(11) 4_655 2 ? 
O2 YAL O1 81.00(13) 2_665 2 ? 
O6 YAL O1 93.89(8) . 2 ? 
O6 YAL O1 104.27(10) 6 2 ? 
O2 YAL O1 86.34(10) 1_545 2 ? 
O2 YAL O1 75.41(12) 6_565 2 ? 
O3 YAL O1 169.08(8) . 2 ? 
O1 YAL O1 14.78(15) 3 2 ? 
O1 YAL YLI 47.74(9) . 2 ? 
O2 YAL YLI 91.38(8) 4_655 2 ? 
O2 YAL YLI 44.43(9) 2_665 2 ? 
O6 YAL YLI 94.75(4) . 2 ? 
O6 YAL YLI 141.02(4) 6 2 ? 
O2 YAL YLI 87.24(6) 1_545 2 ? 
O2 YAL YLI 38.83(7) 6_565 2 ? 
O3 YAL YLI 142.94(3) . 2 ? 
O1 YAL YLI 47.74(6) 3 2 ? 
O1 YAL YLI 36.77(10) 2 2 ? 
O1 YAL YAL 47.74(9) . 2 ? 
O2 YAL YAL 91.38(8) 4_655 2 ? 
O2 YAL YAL 44.43(9) 2_665 2 ? 
O6 YAL YAL 94.75(4) . 2 ? 
O6 YAL YAL 141.02(4) 6 2 ? 
O2 YAL YAL 87.24(6) 1_545 2 ? 
O2 YAL YAL 38.83(7) 6_565 2 ? 
O3 YAL YAL 142.94(3) . 2 ? 
O1 YAL YAL 47.74(6) 3 2 ? 
O1 YAL YAL 36.77(10) 2 2 ? 
YLI YAL YAL 0.00(3) 2 2 ? 
O6 Z O7 169.03(6) . 8 ? 
O6 Z O8 94.88(6) . 8 ? 
O7 Z O8 96.09(5) 8 8 ? 
O6 Z O8 91.03(6) . . ? 
O7 Z O8 78.10(5) 8 . ? 
O8 Z O8 170.89(5) 8 . ? 
O6 Z O7 92.63(6) . 15 ? 
O7 Z O7 89.97(2) 8 15 ? 
O8 Z O7 77.00(5) 8 15 ? 
O8 Z O7 95.84(5) . 15 ? 
O6 Z O3 84.16(7) . . ? 
O7 Z O3 94.72(6) 8 . ? 
O8 Z O3 95.06(6) 8 . ? 
O8 Z O3 92.43(6) . . ? 
O7 Z O3 171.19(6) 15 . ? 
O6 Z Z 128.73(5) . 15_554 ? 
O7 Z Z 40.94(3) 8 15_554 ? 
O8 Z Z 133.53(5) 8 15_554 ? 
O8 Z Z 38.88(4) . 15_554 ? 
O7 Z Z 84.85(4) 15 15_554 ? 
O3 Z Z 103.56(5) . 15_554 ? 
O6 Z Z 85.97(4) . 8 ? 
O7 Z Z 102.64(4) 8 8 ? 
O8 Z Z 39.62(4) 8 8 ? 
O8 Z Z 134.37(4) . 8 ? 
O7 Z Z 39.07(3) 15 8 ? 
O3 Z Z 132.28(5) . 8 ? 
Z Z Z 118.65(2) 15_554 8 ? 
O6 Z YAL 41.86(4) . . ? 
O7 Z YAL 132.23(4) 8 . ? 
O8 Z YAL 111.44(4) 8 . ? 
O8 Z YAL 77.54(4) . . ? 
O7 Z YAL 132.88(4) 15 . ? 
O3 Z YAL 46.42(6) . . ? 
Z Z YAL 112.22(2) 15_554 . ? 
Z Z YAL 123.65(2) 8 . ? 
O6 Si O7 110.18(6) 1_554 . ? 
O6 Si O4 111.87(8) 1_554 . ? 
O7 Si O4 110.12(8) . . ? 
O6 Si O5 110.95(7) 1_554 . ? 
O7 Si O5 109.41(8) . . ? 
O4 Si O5 104.14(9) . . ? 
O6 Si YLI 32.47(4) 1_554 1_554 ? 
O7 Si YLI 139.22(5) . 1_554 ? 
O4 Si YLI 102.90(6) . 1_554 ? 
O5 Si YLI 84.14(6) . 1_554 ? 
O6 Si X 119.58(5) 1_554 . ? 
O7 Si X 130.19(6) . . ? 
O4 Si X 53.39(6) . . ? 
O5 Si X 51.38(6) . . ? 
YLI Si X 88.76(4) 1_554 . ? 
O2 B O2 12.3(3) 2_665 6_565 ? 
O2 B O8 127.25(19) 2_665 5 ? 
O2 B O8 114.97(18) 6_565 5 ? 
O2 B O8 114.97(18) 2_665 . ? 
O2 B O8 127.25(19) 6_565 . ? 
O8 B O8 117.8(2) 5 . ? 
O1 O1 O1 60.005(3) 3 2 ? 
O1 O1 YAL 132.25(9) 3 . ? 
O1 O1 YAL 132.25(9) 2 . ? 
O1 O1 YAL 82.61(8) 3 2 ? 
O1 O1 YAL 36.76(10) 2 2 ? 
YAL O1 YAL 95.49(13) . 2 ? 
O1 O1 YLI 82.61(8) 3 2 ? 
O1 O1 YLI 36.76(10) 2 2 ? 
YAL O1 YLI 95.49(13) . 2 ? 
YAL O1 YLI 0.000(12) 2 2 ? 
O1 O1 YFE 82.61(8) 3 2 ? 
O1 O1 YFE 36.76(10) 2 2 ? 
YAL O1 YFE 95.49(13) . 2 ? 
YAL O1 YFE 0.000(12) 2 2 ? 
YLI O1 YFE 0.000(12) 2 2 ? 
O1 O1 YLI 36.77(10) 3 3 ? 
O1 O1 YLI 82.61(8) 2 3 ? 
YAL O1 YLI 95.49(13) . 3 ? 
YAL O1 YLI 84.51(13) 2 3 ? 
YLI O1 YLI 84.51(13) 2 3 ? 
YFE O1 YLI 84.51(13) 2 3 ? 
O1 O1 YFE 36.77(10) 3 3 ? 
O1 O1 YFE 82.61(8) 2 3 ? 
YAL O1 YFE 95.49(13) . 3 ? 
YAL O1 YFE 84.51(13) 2 3 ? 
YLI O1 YFE 84.51(13) 2 3 ? 
YFE O1 YFE 84.51(13) 2 3 ? 
YLI O1 YFE 0.00(5) 3 3 ? 
O1 O1 YAL 36.77(10) 3 3 ? 
O1 O1 YAL 82.61(8) 2 3 ? 
YAL O1 YAL 95.49(13) . 3 ? 
YAL O1 YAL 84.51(13) 2 3 ? 
YLI O1 YAL 84.51(13) 2 3 ? 
YFE O1 YAL 84.51(13) 2 3 ? 
YLI O1 YAL 0.00(5) 3 3 ? 
YFE O1 YAL 0.00(5) 3 3 ? 
B O2 YFE 126.32(19) 3_565 3_565 ? 
B O2 YLI 126.32(19) 3_565 3_565 ? 
YFE O2 YLI 0.000(15) 3_565 3_565 ? 
B O2 YAL 126.32(19) 3_565 3_565 ? 
YFE O2 YAL 0.000(15) 3_565 3_565 ? 
YLI O2 YAL 0.000(15) 3_565 3_565 ? 
B O2 YAL 112.25(18) 3_565 1_565 ? 
YFE O2 YAL 96.75(9) 3_565 1_565 ? 
YLI O2 YAL 96.75(9) 3_565 1_565 ? 
YAL O2 YAL 96.75(9) 3_565 1_565 ? 
B O2 YLI 112.25(18) 3_565 1_565 ? 
YFE O2 YLI 96.75(9) 3_565 1_565 ? 
YLI O2 YLI 96.75(9) 3_565 1_565 ? 
YAL O2 YLI 96.75(9) 3_565 1_565 ? 
YAL O2 YLI 0.00(5) 1_565 1_565 ? 
B O2 YFE 112.25(18) 3_565 1_565 ? 
YFE O2 YFE 96.75(9) 3_565 1_565 ? 
YLI O2 YFE 96.75(9) 3_565 1_565 ? 
YAL O2 YFE 96.75(9) 3_565 1_565 ? 
YAL O2 YFE 0.00(5) 1_565 1_565 ? 
YLI O2 YFE 0.00(5) 1_565 1_565 ? 
B O2 X 123.91(16) 3_565 1_565 ? 
YFE O2 X 97.70(10) 3_565 1_565 ? 
YLI O2 X 97.70(10) 3_565 1_565 ? 
YAL O2 X 97.70(10) 3_565 1_565 ? 
YAL O2 X 92.03(10) 1_565 1_565 ? 
YLI O2 X 92.03(10) 1_565 1_565 ? 
YFE O2 X 92.03(10) 1_565 1_565 ? 
Z O3 Z 130.19(9) 6 . ? 
Z O3 YAL 92.45(6) 6 . ? 
Z O3 YAL 92.45(6) . . ? 
Z O3 H3 112.8(3) 6 . ? 
Z O3 H3 112.8(3) . . ? 
YAL O3 H3 107.0(19) . . ? 
Si O4 Si 143.60(12) . 5 ? 
Si O4 X 99.12(7) . . ? 
Si O4 X 99.12(7) 5 . ? 
Si O5 Si 131.61(11) 6 . ? 
Si O5 X 101.03(7) 6 . ? 
Si O5 X 101.03(7) . . ? 
Si O6 Z 130.72(7) 1_556 . ? 
Si O6 YAL 122.39(7) 1_556 . ? 
Z O6 YAL 100.57(6) . . ? 
Si O7 Z 130.33(7) . 15_554 ? 
Si O7 Z 126.71(7) . 8_554 ? 
Z O7 Z 99.98(5) 15_554 8_554 ? 
B O8 Z 133.04(13) . 15_554 ? 
B O8 Z 125.35(13) . . ? 
Z O8 Z 101.50(6) 15_554 . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.97 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.289 
_refine_diff_density_min   -0.287 
_refine_diff_density_rms    0.064 
