 
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^)+(0.0155P)^2^+3.8546P] 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        0.0036(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    0.01(3) 
_refine_ls_number_reflns          1109 
_refine_ls_number_parameters      92 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0190 
_refine_ls_R_factor_gt            0.0190 
_refine_ls_wR_factor_ref          0.0458 
_refine_ls_wR_factor_gt           0.0458 
_refine_ls_goodness_of_fit_ref    1.135 
_refine_ls_restrained_S_all       1.135 
_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 0.2361(4) 0.0280(9) Uani 0.924(11) 6 d SP . . 
YAL Al 0.12422(5) 0.06211(3) 0.62764(12) 0.0104(2) Uani 0.407(6) 2 d SP . . 
YLI Li 0.12422(5) 0.06211(3) 0.62764(12) 0.0104(2) Uani 0.260(6) 2 d SP . . 
YFE Fe 0.12422(5) 0.06211(3) 0.62764(12) 0.0104(2) Uani 0.33 2 d SP . . 
Z Al 0.29770(4) 0.26081(4) 0.61147(11) 0.00787(12) Uani 1 1 d . . . 
Si Si 0.19200(3) 0.18999(3) 0.0000 0.00660(11) Uani 1 1 d . . . 
B B 0.10966(11) 0.2193(2) 0.4553(4) 0.0087(5) Uani 1 2 d S . . 
O1 F 0.0000 0.0000 0.7849(6) 0.0596(14) Uani 1 6 d S . . 
O2 O2- 0.06092(7) 0.93908(7) 0.4845(3) 0.0183(5) Uani 1 2 d S . . 
O3 O2- 0.26872(15) 0.13436(8) 0.5096(3) 0.0111(4) Uani 1 2 d SD . . 
O4 O2- 0.09316(7) 0.18632(14) 0.0709(3) 0.0099(4) Uani 1 2 d S . . 
O5 O2- 0.18676(15) 0.09338(7) 0.0938(3) 0.0103(3) Uani 1 2 d S . . 
O6 O2- 0.19723(9) 0.18700(9) 0.77565(19) 0.0089(2) Uani 1 1 d . . . 
O7 O2- 0.28570(9) 0.28587(9) 0.08034(18) 0.0079(2) Uani 1 1 d . . . 
O8 O2- 0.21002(10) 0.27051(10) 0.4413(2) 0.0095(3) Uani 1 1 d . . . 
H3 H 0.263(3) 0.1316(13) 0.3724(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 0.0310(11) 0.0310(11) 0.0219(14) 0.000 0.000 0.0155(5) 
YAL 0.0102(4) 0.0089(3) 0.0125(4) -0.00057(11) -0.0011(2) 0.00509(18) 
YLI 0.0102(4) 0.0089(3) 0.0125(4) -0.00057(11) -0.0011(2) 0.00509(18) 
YFE 0.0102(4) 0.0089(3) 0.0125(4) -0.00057(11) -0.0011(2) 0.00509(18) 
Z 0.0079(2) 0.0093(3) 0.0070(2) 0.00068(19) 0.00048(18) 0.0047(2) 
Si 0.0066(2) 0.0062(2) 0.0069(2) -0.00023(16) 0.00002(17) 0.00314(16) 
B 0.0093(9) 0.0088(12) 0.0079(11) 0.0008(9) 0.0004(4) 0.0044(6) 
O1 0.084(2) 0.084(2) 0.0114(17) 0.000 0.000 0.0419(12) 
O2 0.0275(9) 0.0275(9) 0.0136(9) -0.0001(3) 0.0001(3) 0.0241(10) 
O3 0.0207(10) 0.0103(6) 0.0058(8) -0.0001(3) -0.0002(7) 0.0104(5) 
O4 0.0086(6) 0.0123(9) 0.0100(8) -0.0003(7) -0.0001(3) 0.0062(4) 
O5 0.0142(9) 0.0083(6) 0.0103(8) 0.0004(3) 0.0008(7) 0.0071(5) 
O6 0.0084(6) 0.0098(6) 0.0063(5) 0.0002(4) 0.0003(4) 0.0030(5) 
O7 0.0075(6) 0.0068(5) 0.0076(5) -0.0012(4) 0.0001(4) 0.0023(5) 
O8 0.0077(6) 0.0115(6) 0.0108(6) 0.0027(5) 0.0009(5) 0.0058(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 2.439(3) 1_545 ? 
X O2 2.439(3) 2_665 ? 
X O2 2.439(3) 3_455 ? 
X O5 2.766(2) . ? 
X O5 2.766(2) 3 ? 
X O5 2.766(2) 2 ? 
X O4 2.824(2) . ? 
X O4 2.824(2) 2 ? 
X O4 2.824(2) 3 ? 
X YAL 3.272(2) 2 ? 
X YLI 3.272(2) 2 ? 
X YFE 3.272(2) 2 ? 
YAL O2 1.9784(14) 1_545 ? 
YAL O2 1.9784(14) 2_665 ? 
YAL O6 2.0248(14) 6 ? 
YAL O6 2.0248(14) . ? 
YAL O1 2.046(2) . ? 
YAL O3 2.161(2) . ? 
YAL YFE 2.9642(12) 3 ? 
YAL YAL 2.9642(12) 3 ? 
YAL YLI 2.9642(12) 3 ? 
YAL YAL 2.9642(12) 2 ? 
YAL YFE 2.9642(12) 2 ? 
YAL YLI 2.9642(12) 2 ? 
Z O6 1.8504(14) . ? 
Z O7 1.8804(13) 8 ? 
Z O8 1.8816(14) 8 ? 
Z O8 1.9115(14) . ? 
Z O7 1.9549(14) 15 ? 
Z O3 1.9643(10) . ? 
Z Z 2.9381(6) 15_554 ? 
Z Z 2.9382(6) 8 ? 
Si O6 1.6021(14) 1_554 ? 
Si O7 1.6131(13) . ? 
Si O4 1.6243(8) . ? 
Si O5 1.6393(9) . ? 
Si YLI 3.1847(8) 1_554 ? 
B O2 1.359(4) 2_665 ? 
B O8 1.386(2) 5 ? 
B O8 1.386(2) . ? 
O1 YFE 2.046(2) 3 ? 
O1 YLI 2.046(2) 3 ? 
O1 YAL 2.046(2) 3 ? 
O1 YAL 2.046(2) 2 ? 
O1 YLI 2.046(2) 2 ? 
O1 YFE 2.046(2) 2 ? 
O2 B 1.359(4) 3_565 ? 
O2 YFE 1.9784(14) 1_565 ? 
O2 YAL 1.9784(14) 1_565 ? 
O2 YLI 1.9784(14) 1_565 ? 
O2 YFE 1.9784(14) 3_565 ? 
O2 YLI 1.9784(14) 3_565 ? 
O2 YAL 1.9784(14) 3_565 ? 
O2 X 2.439(3) 1_565 ? 
O3 Z 1.9644(10) 6 ? 
O3 H3 0.9799(10) . ? 
O4 Si 1.6243(8) 5 ? 
O5 Si 1.6393(9) 6 ? 
O6 Si 1.6021(14) 1_556 ? 
O7 Z 1.8803(13) 15_554 ? 
O7 Z 1.9549(14) 8_554 ? 
O8 Z 1.8817(14) 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 73.18(11) 1_545 2_665 ? 
O2 X O2 73.18(11) 1_545 3_455 ? 
O2 X O2 73.18(11) 2_665 3_455 ? 
O2 X O5 86.89(5) 1_545 . ? 
O2 X O5 86.89(5) 2_665 . ? 
O2 X O5 155.00(11) 3_455 . ? 
O2 X O5 86.89(5) 1_545 3 ? 
O2 X O5 155.00(11) 2_665 3 ? 
O2 X O5 86.89(5) 3_455 3 ? 
O5 X O5 107.37(7) . 3 ? 
O2 X O5 154.99(11) 1_545 2 ? 
O2 X O5 86.89(5) 2_665 2 ? 
O2 X O5 86.89(5) 3_455 2 ? 
O5 X O5 107.37(7) . 2 ? 
O5 X O5 107.37(7) 3 2 ? 
O2 X O4 127.96(4) 1_545 . ? 
O2 X O4 71.13(6) 2_665 . ? 
O2 X O4 127.96(4) 3_455 . ? 
O5 X O4 54.86(2) . . ? 
O5 X O4 133.87(11) 3 . ? 
O5 X O4 54.86(2) 2 . ? 
O2 X O4 127.96(4) 1_545 2 ? 
O2 X O4 127.96(4) 2_665 2 ? 
O2 X O4 71.13(6) 3_455 2 ? 
O5 X O4 133.87(11) . 2 ? 
O5 X O4 54.86(2) 3 2 ? 
O5 X O4 54.86(2) 2 2 ? 
O4 X O4 103.86(7) . 2 ? 
O2 X O4 71.13(6) 1_545 3 ? 
O2 X O4 127.96(4) 2_665 3 ? 
O2 X O4 127.96(4) 3_455 3 ? 
O5 X O4 54.86(2) . 3 ? 
O5 X O4 54.86(2) 3 3 ? 
O5 X O4 133.87(11) 2 3 ? 
O4 X O4 103.86(7) . 3 ? 
O4 X O4 103.86(7) 2 3 ? 
O2 X YAL 75.03(9) 1_545 2 ? 
O2 X YAL 37.03(5) 2_665 2 ? 
O2 X YAL 37.03(5) 3_455 2 ? 
O5 X YAL 123.76(6) . 2 ? 
O5 X YAL 123.76(6) 3 2 ? 
O5 X YAL 79.97(5) 2 2 ? 
O4 X YAL 96.74(4) . 2 ? 
O4 X YAL 96.74(4) 2 2 ? 
O4 X YAL 146.16(8) 3 2 ? 
O2 X YLI 75.03(9) 1_545 2 ? 
O2 X YLI 37.03(5) 2_665 2 ? 
O2 X YLI 37.03(5) 3_455 2 ? 
O5 X YLI 123.76(6) . 2 ? 
O5 X YLI 123.76(6) 3 2 ? 
O5 X YLI 79.97(5) 2 2 ? 
O4 X YLI 96.74(4) . 2 ? 
O4 X YLI 96.74(4) 2 2 ? 
O4 X YLI 146.16(8) 3 2 ? 
YAL X YLI 0.000(13) 2 2 ? 
O2 X YFE 75.03(9) 1_545 2 ? 
O2 X YFE 37.03(5) 2_665 2 ? 
O2 X YFE 37.03(5) 3_455 2 ? 
O5 X YFE 123.76(6) . 2 ? 
O5 X YFE 123.76(6) 3 2 ? 
O5 X YFE 79.97(5) 2 2 ? 
O4 X YFE 96.74(4) . 2 ? 
O4 X YFE 96.74(4) 2 2 ? 
O4 X YFE 146.16(8) 3 2 ? 
YAL X YFE 0.000(13) 2 2 ? 
YLI X YFE 0.000(13) 2 2 ? 
O2 YAL O2 94.58(12) 1_545 2_665 ? 
O2 YAL O6 88.69(7) 1_545 6 ? 
O2 YAL O6 176.03(8) 2_665 6 ? 
O2 YAL O6 176.03(8) 1_545 . ? 
O2 YAL O6 88.69(7) 2_665 . ? 
O6 YAL O6 87.95(8) 6 . ? 
O2 YAL O1 85.04(8) 1_545 . ? 
O2 YAL O1 85.04(8) 2_665 . ? 
O6 YAL O1 97.50(8) 6 . ? 
O6 YAL O1 97.49(8) . . ? 
O2 YAL O3 101.85(6) 1_545 . ? 
O2 YAL O3 101.85(6) 2_665 . ? 
O6 YAL O3 75.23(6) 6 . ? 
O6 YAL O3 75.23(6) . . ? 
O1 YAL O3 169.69(11) . . ? 
O2 YAL YFE 41.48(5) 1_545 3 ? 
O2 YAL YFE 89.18(6) 2_665 3 ? 
O6 YAL YFE 94.76(4) 6 3 ? 
O6 YAL YFE 141.02(4) . 3 ? 
O1 YAL YFE 43.57(7) . 3 ? 
O3 YAL YFE 142.91(3) . 3 ? 
O2 YAL YAL 41.48(5) 1_545 3 ? 
O2 YAL YAL 89.18(6) 2_665 3 ? 
O6 YAL YAL 94.76(4) 6 3 ? 
O6 YAL YAL 141.02(4) . 3 ? 
O1 YAL YAL 43.57(7) . 3 ? 
O3 YAL YAL 142.91(3) . 3 ? 
YFE YAL YAL 0.00(5) 3 3 ? 
O2 YAL YLI 41.48(5) 1_545 3 ? 
O2 YAL YLI 89.18(6) 2_665 3 ? 
O6 YAL YLI 94.76(4) 6 3 ? 
O6 YAL YLI 141.02(4) . 3 ? 
O1 YAL YLI 43.57(7) . 3 ? 
O3 YAL YLI 142.91(3) . 3 ? 
YFE YAL YLI 0.00(5) 3 3 ? 
YAL YAL YLI 0.00(5) 3 3 ? 
O2 YAL YAL 89.18(6) 1_545 2 ? 
O2 YAL YAL 41.48(5) 2_665 2 ? 
O6 YAL YAL 141.02(4) 6 2 ? 
O6 YAL YAL 94.76(4) . 2 ? 
O1 YAL YAL 43.57(7) . 2 ? 
O3 YAL YAL 142.91(3) . 2 ? 
YFE YAL YAL 60.0 3 2 ? 
YAL YAL YAL 60.0 3 2 ? 
YLI YAL YAL 60.0 3 2 ? 
O2 YAL YFE 89.18(6) 1_545 2 ? 
O2 YAL YFE 41.48(5) 2_665 2 ? 
O6 YAL YFE 141.02(4) 6 2 ? 
O6 YAL YFE 94.76(4) . 2 ? 
O1 YAL YFE 43.57(7) . 2 ? 
O3 YAL YFE 142.91(3) . 2 ? 
YFE YAL YFE 60.0 3 2 ? 
YAL YAL YFE 60.0 3 2 ? 
YLI YAL YFE 60.0 3 2 ? 
YAL YAL YFE 0.00(3) 2 2 ? 
O2 YAL YLI 89.18(6) 1_545 2 ? 
O2 YAL YLI 41.48(5) 2_665 2 ? 
O6 YAL YLI 141.02(4) 6 2 ? 
O6 YAL YLI 94.76(4) . 2 ? 
O1 YAL YLI 43.57(7) . 2 ? 
O3 YAL YLI 142.91(3) . 2 ? 
YFE YAL YLI 60.0 3 2 ? 
YAL YAL YLI 60.0 3 2 ? 
YLI YAL YLI 60.0 3 2 ? 
YAL YAL YLI 0.00(3) 2 2 ? 
YFE YAL YLI 0.00(3) 2 2 ? 
O6 Z O7 169.04(7) . 8 ? 
O6 Z O8 94.89(6) . 8 ? 
O7 Z O8 96.07(6) 8 8 ? 
O6 Z O8 91.06(6) . . ? 
O7 Z O8 78.08(6) 8 . ? 
O8 Z O8 170.86(6) 8 . ? 
O6 Z O7 92.60(6) . 15 ? 
O7 Z O7 89.97(3) 8 15 ? 
O8 Z O7 76.98(6) 8 15 ? 
O8 Z O7 95.85(6) . 15 ? 
O6 Z O3 84.13(7) . . ? 
O7 Z O3 94.77(7) 8 . ? 
O8 Z O3 95.15(7) 8 . ? 
O8 Z O3 92.36(7) . . ? 
O7 Z O3 171.22(7) 15 . ? 
O6 Z Z 128.74(5) . 15_554 ? 
O7 Z Z 40.94(4) 8 15_554 ? 
O8 Z Z 133.51(5) 8 15_554 ? 
O8 Z Z 38.87(4) . 15_554 ? 
O7 Z Z 84.86(4) 15 15_554 ? 
O3 Z Z 103.55(5) . 15_554 ? 
O6 Z Z 85.95(4) . 8 ? 
O7 Z Z 102.62(5) 8 8 ? 
O8 Z Z 39.60(4) 8 8 ? 
O8 Z Z 134.38(5) . 8 ? 
O7 Z Z 39.07(4) 15 8 ? 
O3 Z Z 132.33(6) . 8 ? 
Z Z Z 118.65(3) 15_554 8 ? 
O6 Z YAL 41.86(4) . . ? 
O7 Z YAL 132.25(5) 8 . ? 
O8 Z YAL 111.47(5) 8 . ? 
O8 Z YAL 77.54(5) . . ? 
O7 Z YAL 132.84(5) 15 . ? 
O3 Z YAL 46.37(6) . . ? 
Z Z YAL 112.22(3) 15_554 . ? 
Z Z YAL 123.65(2) 8 . ? 
O6 Si O7 110.17(7) 1_554 . ? 
O6 Si O4 111.89(8) 1_554 . ? 
O7 Si O4 110.12(9) . . ? 
O6 Si O5 110.94(8) 1_554 . ? 
O7 Si O5 109.37(9) . . ? 
O4 Si O5 104.19(10) . . ? 
O6 Si YLI 32.47(5) 1_554 1_554 ? 
O7 Si YLI 139.21(5) . 1_554 ? 
O4 Si YLI 102.91(7) . 1_554 ? 
O5 Si YLI 84.15(6) . 1_554 ? 
O6 Si X 119.55(6) 1_554 . ? 
O7 Si X 130.24(6) . . ? 
O4 Si X 53.41(7) . . ? 
O5 Si X 51.43(7) . . ? 
YLI Si X 88.73(4) 1_554 . ? 
O2 B O8 120.91(12) 2_665 5 ? 
O2 B O8 120.91(12) 2_665 . ? 
O8 B O8 118.2(2) 5 . ? 
YAL O1 YFE 92.86(13) . 3 ? 
YAL O1 YLI 92.86(13) . 3 ? 
YFE O1 YLI 0.00(3) 3 3 ? 
YAL O1 YAL 92.86(13) . 3 ? 
YFE O1 YAL 0.00(3) 3 3 ? 
YLI O1 YAL 0.00(3) 3 3 ? 
YAL O1 YAL 92.86(13) . 2 ? 
YFE O1 YAL 92.86(13) 3 2 ? 
YLI O1 YAL 92.86(13) 3 2 ? 
YAL O1 YAL 92.86(13) 3 2 ? 
YAL O1 YLI 92.86(13) . 2 ? 
YFE O1 YLI 92.86(13) 3 2 ? 
YLI O1 YLI 92.86(13) 3 2 ? 
YAL O1 YLI 92.86(13) 3 2 ? 
YAL O1 YLI 0.00(4) 2 2 ? 
YAL O1 YFE 92.86(13) . 2 ? 
YFE O1 YFE 92.86(13) 3 2 ? 
YLI O1 YFE 92.86(13) 3 2 ? 
YAL O1 YFE 92.86(13) 3 2 ? 
YAL O1 YFE 0.00(4) 2 2 ? 
YLI O1 YFE 0.00(4) 2 2 ? 
B O2 YFE 119.34(10) 3_565 1_565 ? 
B O2 YAL 119.34(10) 3_565 1_565 ? 
YFE O2 YAL 0.00(5) 1_565 1_565 ? 
B O2 YLI 119.34(10) 3_565 1_565 ? 
YFE O2 YLI 0.00(5) 1_565 1_565 ? 
YAL O2 YLI 0.00(5) 1_565 1_565 ? 
B O2 YFE 119.34(10) 3_565 3_565 ? 
YFE O2 YFE 97.04(10) 1_565 3_565 ? 
YAL O2 YFE 97.04(10) 1_565 3_565 ? 
YLI O2 YFE 97.04(10) 1_565 3_565 ? 
B O2 YLI 119.34(10) 3_565 3_565 ? 
YFE O2 YLI 97.04(10) 1_565 3_565 ? 
YAL O2 YLI 97.04(10) 1_565 3_565 ? 
YLI O2 YLI 97.04(10) 1_565 3_565 ? 
YFE O2 YLI 0.00(6) 3_565 3_565 ? 
B O2 YAL 119.34(10) 3_565 3_565 ? 
YFE O2 YAL 97.04(10) 1_565 3_565 ? 
YAL O2 YAL 97.04(10) 1_565 3_565 ? 
YLI O2 YAL 97.04(10) 1_565 3_565 ? 
YFE O2 YAL 0.00(6) 3_565 3_565 ? 
YLI O2 YAL 0.00(6) 3_565 3_565 ? 
B O2 X 124.70(17) 3_565 1_565 ? 
YFE O2 X 95.03(8) 1_565 1_565 ? 
YAL O2 X 95.03(8) 1_565 1_565 ? 
YLI O2 X 95.03(8) 1_565 1_565 ? 
YFE O2 X 95.03(8) 3_565 1_565 ? 
YLI O2 X 95.03(8) 3_565 1_565 ? 
YAL O2 X 95.03(8) 3_565 1_565 ? 
Z O3 Z 130.11(10) . 6 ? 
Z O3 YAL 92.49(6) . . ? 
Z O3 YAL 92.49(6) 6 . ? 
Z O3 H3 112.6(4) . . ? 
Z O3 H3 112.6(4) 6 . ? 
YAL O3 H3 108(2) . . ? 
Si O4 Si 143.60(13) 5 . ? 
Si O4 X 99.08(7) 5 . ? 
Si O4 X 99.08(7) . . ? 
Si O5 Si 131.62(12) . 6 ? 
Si O5 X 100.97(8) . . ? 
Si O5 X 100.97(8) 6 . ? 
Si O6 Z 130.75(8) 1_556 . ? 
Si O6 YAL 122.39(8) 1_556 . ? 
Z O6 YAL 100.56(7) . . ? 
Si O7 Z 130.30(8) . 15_554 ? 
Si O7 Z 126.73(7) . 8_554 ? 
Z O7 Z 99.99(5) 15_554 8_554 ? 
B O8 Z 132.92(14) . 15_554 ? 
B O8 Z 125.41(14) . . ? 
Z O8 Z 101.53(7) 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    0.842 
_refine_diff_density_min   -0.398 
_refine_diff_density_rms    0.069 
