data_hel1_p2a_19hln _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H2 Al0.90 B4 Ca1.34 Fe0.10 Mn1.08 O24 Si4 Y2.75 Yb0.38' _chemical_formula_weight 994.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'B' 'B' 0.0013 0.0007 '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' '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Y' 'Y' -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Yb' 'Yb' -0.3850 5.5486 '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' 'H' 'H' 0.0000 0.0000 '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' '-x, -y, -z' 'x-1/2, -y, z' _cell_length_a 18.609(8) _cell_length_b 4.6307(19) _cell_length_c 10.143(4) _cell_angle_alpha 90.00 _cell_angle_beta 111.475(4) _cell_angle_gamma 90.00 _cell_volume 813.4(6) _cell_formula_units_Z 2 _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 4.062 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 13.695 _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_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4089 _diffrn_reflns_av_R_equivalents 0.0208 _diffrn_reflns_av_sigmaI/netI 0.0258 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 27.18 _reflns_number_total 1768 _reflns_number_gt 1567 _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 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^)+(0.1000P)^2^+0.0000P] 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_number_reflns 1768 _refine_ls_number_parameters 191 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_ref 0.0934 _refine_ls_wR_factor_gt 0.0879 _refine_ls_goodness_of_fit_ref 0.784 _refine_ls_restrained_S_all 0.786 _refine_ls_shift/su_max 1.566 _refine_ls_shift/su_mean 0.091 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 Al1 Al 0.0000 0.0000 0.0000 0.0138(3) Uani 0.92 2 d SP . . Fe1 Fe 0.0000 0.0000 0.0000 0.0138(3) Uani 0.08 2 d SP . . Y2 Y 0.042313(17) 0.02021(7) 0.35947(3) 0.00774(16) Uani 0.943(2) 1 d P . . Yb2 Yb 0.042313(17) 0.02021(7) 0.35947(3) 0.00774(16) Uani 0.0567(17) 1 d P . . Ca3 Ca 0.24672(4) 0.00215(12) 0.65778(7) 0.0104(2) Uani 0.440(8) 1 d P . . Mn3 Mn 0.24672(4) 0.00215(12) 0.65778(7) 0.0104(2) Uani 0.560(8) 1 d P . . Y4 Y 0.15507(3) -0.04275(10) 0.92895(5) 0.01532(18) Uani 0.433(3) 1 d P . . Ca4 Ca 0.15507(3) -0.04275(10) 0.92895(5) 0.01532(18) Uani 0.231(8) 1 d P . . Yb4 Yb 0.15507(3) -0.04275(10) 0.92895(5) 0.01532(18) Uani 0.1365(15) 1 d P . . Mn4 Mn 0.15507(3) -0.04275(10) 0.92895(5) 0.01532(18) Uani 0.000(8) 1 d P . . Si1 Si 0.09970(5) 0.48676(18) 0.64705(9) 0.0092(3) Uani 1 1 d . . . Si2 Si 0.11117(6) 0.49617(18) 0.16171(11) 0.0106(2) Uani 1 1 d . . . B1 B 0.1710(2) 0.5301(8) 0.4522(5) 0.0108(8) Uani 1 1 d . . . B2 B 0.2544(2) 0.4559(8) 0.1348(4) 0.0102(8) Uani 1 1 d . . . O1 O 0.03942(13) 0.2433(5) 0.5624(2) 0.0116(5) Uani 1 1 d . . . O2 O 0.17507(13) 0.3119(5) 0.7570(3) 0.0156(5) Uani 1 1 d . . . O3 O 0.06910(13) -0.2935(5) 0.7363(2) 0.0139(5) Uani 1 1 d . . . O4 O 0.13177(14) -0.3257(5) 0.5423(3) 0.0148(5) Uani 1 1 d . . . O5 O 0.03821(13) 0.1900(6) 0.8705(2) 0.0127(5) Uani 1 1 d . . . O6 O 0.24417(13) -0.2388(5) 0.8603(3) 0.0149(5) Uani 1 1 d . . . O7 O 0.16602(13) 0.2257(5) 0.4484(2) 0.0133(5) Uani 1 1 d . . . O8 O 0.12932(15) 0.6732(5) 0.3096(3) 0.0191(6) Uani 1 1 d . . . O9 O 0.18864(14) 0.3301(6) 0.1646(3) 0.0252(7) Uani 1 1 d . . . O10 O 0.08544(13) 0.7371(5) 0.0408(3) 0.0129(5) Uani 1 1 d . . . O11 O 0.05237(13) 0.2411(5) 0.1547(2) 0.0127(5) Uani 1 1 d . . . O12 O 0.2500 0.3245(8) 0.0000 0.0266(9) Uani 1 2 d S . . O13 O 0.2500 0.6503(8) 0.5000 0.0184(8) Uani 1 2 d S . . H5 H 0.036(5) 0.427(19) 0.882(9) 0.14(4) Uiso 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 Al1 0.0153(8) 0.0146(7) 0.0125(8) -0.0006(5) 0.0064(6) -0.0006(5) Fe1 0.0153(8) 0.0146(7) 0.0125(8) -0.0006(5) 0.0064(6) -0.0006(5) Y2 0.0059(2) 0.0096(2) 0.0084(2) -0.00031(9) 0.00347(16) -0.00046(9) Yb2 0.0059(2) 0.0096(2) 0.0084(2) -0.00031(9) 0.00347(16) -0.00046(9) Ca3 0.0111(4) 0.0096(3) 0.0099(4) -0.00089(19) 0.0033(3) -0.0001(2) Mn3 0.0111(4) 0.0096(3) 0.0099(4) -0.00089(19) 0.0033(3) -0.0001(2) Y4 0.0147(3) 0.0167(3) 0.0185(3) 0.00353(15) 0.0107(2) 0.00422(15) Ca4 0.0147(3) 0.0167(3) 0.0185(3) 0.00353(15) 0.0107(2) 0.00422(15) Yb4 0.0147(3) 0.0167(3) 0.0185(3) 0.00353(15) 0.0107(2) 0.00422(15) Mn4 0.0147(3) 0.0167(3) 0.0185(3) 0.00353(15) 0.0107(2) 0.00422(15) Si1 0.0076(6) 0.0106(5) 0.0099(6) 0.0000(3) 0.0040(5) -0.0002(3) Si2 0.0081(5) 0.0119(5) 0.0113(5) -0.0002(3) 0.0031(4) 0.0001(3) B1 0.0102(19) 0.0083(18) 0.015(2) -0.0018(13) 0.0055(16) 0.0000(13) B2 0.0086(19) 0.0108(19) 0.0117(19) 0.0001(14) 0.0041(15) -0.0013(13) O1 0.0111(11) 0.0108(12) 0.0127(12) -0.0004(9) 0.0041(9) -0.0012(9) O2 0.0087(12) 0.0128(12) 0.0217(13) 0.0007(10) 0.0014(10) 0.0013(9) O3 0.0110(12) 0.0158(12) 0.0156(12) 0.0000(10) 0.0058(10) 0.0028(9) O4 0.0145(12) 0.0124(12) 0.0196(13) 0.0017(10) 0.0089(10) 0.0011(9) O5 0.0113(12) 0.0142(13) 0.0146(12) -0.0018(9) 0.0069(10) -0.0008(9) O6 0.0126(12) 0.0124(13) 0.0199(13) 0.0014(10) 0.0063(10) 0.0018(9) O7 0.0100(11) 0.0124(13) 0.0162(13) 0.0012(9) 0.0033(10) -0.0021(9) O8 0.0250(14) 0.0131(13) 0.0140(12) -0.0014(10) 0.0009(11) 0.0036(11) O9 0.0121(13) 0.0203(14) 0.0480(18) 0.0152(13) 0.0169(12) 0.0056(11) O10 0.0079(11) 0.0155(12) 0.0144(12) 0.0016(9) 0.0029(9) 0.0017(9) O11 0.0099(11) 0.0165(12) 0.0113(12) -0.0006(9) 0.0032(9) -0.0036(9) O12 0.054(3) 0.0130(19) 0.0133(18) 0.000 0.0128(18) 0.000 O13 0.0126(17) 0.0144(18) 0.030(2) 0.000 0.0094(15) 0.000 _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 Al1 O11 1.881(2) 3 ? Al1 O11 1.881(2) . ? Al1 O5 1.921(2) 1_554 ? Al1 O5 1.921(2) 3_556 ? Al1 O10 1.923(2) 3_565 ? Al1 O10 1.923(2) 1_545 ? Al1 Yb4 3.2263(12) 3_556 ? Al1 Y4 3.2263(12) 3_556 ? Al1 Ca4 3.2263(12) 3_556 ? Al1 Y4 3.2263(12) 1_554 ? Al1 Yb4 3.2263(12) 1_554 ? Al1 Ca4 3.2263(12) 1_554 ? Y2 O1 2.305(2) 3_556 ? Y2 O3 2.317(2) 3_556 ? Y2 O1 2.322(3) . ? Y2 O7 2.345(2) . ? Y2 O11 2.383(2) . ? Y2 O8 2.462(3) 1_545 ? Y2 O5 2.464(2) 3_556 ? Y2 O4 2.553(2) . ? Y2 Y2 3.7323(13) 3_556 ? Y2 Yb2 3.7323(13) 3_556 ? Ca3 O13 2.300(3) 1_545 ? Ca3 O9 2.327(3) 2_556 ? Ca3 O7 2.346(2) . ? Ca3 O6 2.353(3) . ? Ca3 O2 2.414(3) . ? Ca3 O7 2.480(3) 2_556 ? Ca3 O4 2.534(3) . ? Ca3 O8 2.682(3) 2_546 ? Ca3 B2 2.979(4) 2_556 ? Ca3 B1 2.994(4) 1_545 ? Ca3 B1 3.102(4) 2_546 ? Ca3 B1 3.188(4) . ? Y4 O6 2.214(3) . ? Y4 O10 2.254(2) 1_546 ? Y4 O5 2.302(2) . ? Y4 O3 2.332(2) . ? Y4 O12 2.367(3) 1_556 ? Y4 O6 2.444(3) 2_557 ? Y4 O2 2.521(3) . ? Y4 O9 2.827(3) 1_556 ? Y4 B2 3.063(4) 2_556 ? Y4 B2 3.072(4) 2_546 ? Y4 Fe1 3.2263(12) 1_556 ? Y4 Al1 3.2263(12) 1_556 ? Si1 O3 1.599(3) 1_565 ? Si1 O1 1.600(2) . ? Si1 O4 1.644(3) 1_565 ? Si1 O2 1.650(2) . ? Si1 Yb4 3.4391(14) 1_565 ? Si1 Ca4 3.4391(14) 1_565 ? Si1 Y4 3.4391(14) 1_565 ? Si1 Yb2 3.4746(13) 3_566 ? Si1 Yb2 3.5174(13) 3_556 ? Si1 Ca3 3.6020(15) 1_565 ? Si2 O11 1.594(2) . ? Si2 O10 1.596(3) . ? Si2 O9 1.625(3) . ? Si2 O8 1.633(3) . ? Si2 Ca3 3.4691(14) 2_556 ? Si2 Yb4 3.4947(14) 1_564 ? Si2 Ca4 3.4947(14) 1_564 ? Si2 Ca3 3.5059(14) 2_566 ? B1 O7 1.412(4) . ? B1 O13 1.479(4) . ? B1 O4 1.517(5) 1_565 ? B1 O8 1.520(5) . ? B1 Ca3 2.994(4) 1_565 ? B1 Ca3 3.102(4) 2_566 ? B1 Yb2 3.181(4) 1_565 ? B1 Ca3 3.289(4) 2_556 ? B2 O6 1.415(4) 2_566 ? B2 O12 1.470(4) . ? B2 O9 1.484(5) . ? B2 O2 1.522(5) 2_556 ? B2 Ca3 2.979(4) 2_556 ? B2 Y4 3.063(4) 2_556 ? B2 Yb4 3.063(4) 2_556 ? B2 Ca4 3.063(4) 2_556 ? B2 Y4 3.072(4) 2_566 ? B2 Ca4 3.072(4) 2_566 ? B2 Yb4 3.072(4) 2_566 ? B2 Yb4 3.207(4) 1_554 ? O1 Yb2 2.305(2) 3_556 ? O1 Y2 2.305(2) 3_556 ? O2 B2 1.522(5) 2_556 ? O3 Si1 1.599(3) 1_545 ? O3 Yb2 2.317(2) 3_556 ? O3 Y2 2.317(2) 3_556 ? O4 B1 1.517(5) 1_545 ? O4 Si1 1.644(3) 1_545 ? O5 H5 1.11(9) . ? O5 Fe1 1.921(2) 1_556 ? O5 Al1 1.921(2) 1_556 ? O5 Y2 2.464(2) 3_556 ? O5 Yb2 2.464(2) 3_556 ? O6 B2 1.415(4) 2_546 ? O6 Y4 2.444(3) 2_557 ? O6 Ca4 2.444(3) 2_557 ? O6 Yb4 2.444(3) 2_557 ? O6 Mn4 2.444(3) 2_557 ? O7 Mn3 2.480(3) 2_556 ? O7 Ca3 2.480(3) 2_556 ? O8 Yb2 2.461(3) 1_565 ? O8 Y2 2.461(3) 1_565 ? O8 Ca3 2.682(3) 2_566 ? O9 Mn3 2.327(3) 2_556 ? O9 Ca3 2.327(3) 2_556 ? O9 Yb4 2.827(3) 1_554 ? O9 Y4 2.827(3) 1_554 ? O9 Ca4 2.827(3) 1_554 ? O10 Fe1 1.923(2) 1_565 ? O10 Al1 1.923(2) 1_565 ? O10 Mn4 2.254(2) 1_564 ? O10 Y4 2.254(2) 1_564 ? O10 Ca4 2.254(2) 1_564 ? O10 Yb4 2.254(2) 1_564 ? O12 B2 1.470(4) 2 ? O12 Y4 2.367(3) 1_554 ? O12 Mn4 2.367(3) 1_554 ? O12 Ca4 2.367(3) 1_554 ? O12 Yb4 2.367(3) 1_554 ? O12 Y4 2.367(3) 2_556 ? O12 Yb4 2.367(3) 2_556 ? O12 Ca4 2.367(3) 2_556 ? O12 Mn4 2.367(3) 2_556 ? O13 B1 1.479(4) 2_556 ? O13 Ca3 2.300(3) 1_565 ? O13 Mn3 2.300(3) 1_565 ? O13 Ca3 2.300(3) 2_566 ? O13 Mn3 2.300(3) 2_566 ? 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 O11 Al1 O11 180.00(14) 3 . ? O11 Al1 O5 84.82(10) 3 1_554 ? O11 Al1 O5 95.18(10) . 1_554 ? O11 Al1 O5 95.18(10) 3 3_556 ? O11 Al1 O5 84.82(10) . 3_556 ? O5 Al1 O5 180.00(11) 1_554 3_556 ? O11 Al1 O10 93.51(10) 3 3_565 ? O11 Al1 O10 86.49(10) . 3_565 ? O5 Al1 O10 92.69(10) 1_554 3_565 ? O5 Al1 O10 87.31(10) 3_556 3_565 ? O11 Al1 O10 86.49(10) 3 1_545 ? O11 Al1 O10 93.51(10) . 1_545 ? O5 Al1 O10 87.31(10) 1_554 1_545 ? O5 Al1 O10 92.69(10) 3_556 1_545 ? O10 Al1 O10 180.00(9) 3_565 1_545 ? O11 Al1 Yb4 89.43(7) 3 3_556 ? O11 Al1 Yb4 90.57(7) . 3_556 ? O5 Al1 Yb4 135.24(7) 1_554 3_556 ? O5 Al1 Yb4 44.76(7) 3_556 3_556 ? O10 Al1 Yb4 43.34(7) 3_565 3_556 ? O10 Al1 Yb4 136.66(7) 1_545 3_556 ? O11 Al1 Y4 89.43(7) 3 3_556 ? O11 Al1 Y4 90.57(7) . 3_556 ? O5 Al1 Y4 135.24(7) 1_554 3_556 ? O5 Al1 Y4 44.76(7) 3_556 3_556 ? O10 Al1 Y4 43.34(7) 3_565 3_556 ? O10 Al1 Y4 136.66(7) 1_545 3_556 ? Yb4 Al1 Y4 0.00(2) 3_556 3_556 ? O11 Al1 Ca4 89.43(7) 3 3_556 ? O11 Al1 Ca4 90.57(7) . 3_556 ? O5 Al1 Ca4 135.24(7) 1_554 3_556 ? O5 Al1 Ca4 44.76(7) 3_556 3_556 ? O10 Al1 Ca4 43.34(7) 3_565 3_556 ? O10 Al1 Ca4 136.66(7) 1_545 3_556 ? Yb4 Al1 Ca4 0.00(2) 3_556 3_556 ? Y4 Al1 Ca4 0.00(2) 3_556 3_556 ? O11 Al1 Y4 90.57(7) 3 1_554 ? O11 Al1 Y4 89.43(7) . 1_554 ? O5 Al1 Y4 44.76(7) 1_554 1_554 ? O5 Al1 Y4 135.24(7) 3_556 1_554 ? O10 Al1 Y4 136.66(7) 3_565 1_554 ? O10 Al1 Y4 43.34(7) 1_545 1_554 ? Yb4 Al1 Y4 180.000(4) 3_556 1_554 ? Y4 Al1 Y4 180.000(4) 3_556 1_554 ? Ca4 Al1 Y4 180.000(4) 3_556 1_554 ? O11 Al1 Yb4 90.57(7) 3 1_554 ? O11 Al1 Yb4 89.43(7) . 1_554 ? O5 Al1 Yb4 44.76(7) 1_554 1_554 ? O5 Al1 Yb4 135.24(7) 3_556 1_554 ? O10 Al1 Yb4 136.66(7) 3_565 1_554 ? O10 Al1 Yb4 43.34(7) 1_545 1_554 ? Yb4 Al1 Yb4 180.000(4) 3_556 1_554 ? Y4 Al1 Yb4 180.000(4) 3_556 1_554 ? Ca4 Al1 Yb4 180.000(4) 3_556 1_554 ? Y4 Al1 Yb4 0.000(13) 1_554 1_554 ? O11 Al1 Ca4 90.57(7) 3 1_554 ? O11 Al1 Ca4 89.43(7) . 1_554 ? O5 Al1 Ca4 44.76(7) 1_554 1_554 ? O5 Al1 Ca4 135.24(7) 3_556 1_554 ? O10 Al1 Ca4 136.66(7) 3_565 1_554 ? O10 Al1 Ca4 43.34(7) 1_545 1_554 ? Yb4 Al1 Ca4 180.000(4) 3_556 1_554 ? Y4 Al1 Ca4 180.000(4) 3_556 1_554 ? Ca4 Al1 Ca4 180.000(4) 3_556 1_554 ? Y4 Al1 Ca4 0.000(13) 1_554 1_554 ? Yb4 Al1 Ca4 0.000(13) 1_554 1_554 ? O1 Y2 O3 80.29(9) 3_556 3_556 ? O1 Y2 O1 72.44(9) 3_556 . ? O3 Y2 O1 79.68(8) 3_556 . ? O1 Y2 O7 139.57(8) 3_556 . ? O3 Y2 O7 122.77(9) 3_556 . ? O1 Y2 O7 79.43(8) . . ? O1 Y2 O11 143.04(8) 3_556 . ? O3 Y2 O11 75.18(8) 3_556 . ? O1 Y2 O11 128.07(9) . . ? O7 Y2 O11 77.39(8) . . ? O1 Y2 O8 106.95(9) 3_556 1_545 ? O3 Y2 O8 145.63(8) 3_556 1_545 ? O1 Y2 O8 134.69(8) . 1_545 ? O7 Y2 O8 73.56(9) . 1_545 ? O11 Y2 O8 80.41(9) . 1_545 ? O1 Y2 O5 82.36(8) 3_556 3_556 ? O3 Y2 O5 71.24(8) 3_556 3_556 ? O1 Y2 O5 144.24(8) . 3_556 ? O7 Y2 O5 134.06(8) . 3_556 ? O11 Y2 O5 63.85(8) . 3_556 ? O8 Y2 O5 76.44(8) 1_545 3_556 ? O1 Y2 O4 75.82(8) 3_556 . ? O3 Y2 O4 153.21(8) 3_556 . ? O1 Y2 O4 81.71(8) . . ? O7 Y2 O4 71.82(8) . . ? O11 Y2 O4 131.60(8) . . ? O8 Y2 O4 55.71(8) 1_545 . ? O5 Y2 O4 116.65(8) 3_556 . ? O1 Y2 Al1 115.24(6) 3_556 . ? O3 Y2 Al1 75.41(6) 3_556 . ? O1 Y2 Al1 151.87(6) . . ? O7 Y2 Al1 103.32(6) . . ? O11 Y2 Al1 31.57(6) . . ? O8 Y2 Al1 71.14(6) 1_545 . ? O5 Y2 Al1 33.05(6) 3_556 . ? O4 Y2 Al1 126.05(6) . . ? O1 Y2 Y2 36.37(6) 3_556 3_556 ? O3 Y2 Y2 77.55(6) 3_556 3_556 ? O1 Y2 Y2 36.07(6) . 3_556 ? O7 Y2 Y2 110.85(6) . 3_556 ? O11 Y2 Y2 151.28(6) . 3_556 ? O8 Y2 Y2 128.14(6) 1_545 3_556 ? O5 Y2 Y2 115.00(6) 3_556 3_556 ? O4 Y2 Y2 76.05(6) . 3_556 ? Al1 Y2 Y2 144.27(2) . 3_556 ? O1 Y2 Yb2 36.37(6) 3_556 3_556 ? O3 Y2 Yb2 77.55(6) 3_556 3_556 ? O1 Y2 Yb2 36.07(6) . 3_556 ? O7 Y2 Yb2 110.85(6) . 3_556 ? O11 Y2 Yb2 151.28(6) . 3_556 ? O8 Y2 Yb2 128.14(6) 1_545 3_556 ? O5 Y2 Yb2 115.00(6) 3_556 3_556 ? O4 Y2 Yb2 76.05(6) . 3_556 ? Al1 Y2 Yb2 144.27(2) . 3_556 ? Y2 Y2 Yb2 0.000(12) 3_556 3_556 ? O13 Ca3 O9 149.69(7) 1_545 2_556 ? O13 Ca3 O7 81.60(8) 1_545 . ? O9 Ca3 O7 113.03(10) 2_556 . ? O13 Ca3 O6 106.59(10) 1_545 . ? O9 Ca3 O6 78.66(10) 2_556 . ? O7 Ca3 O6 142.08(8) . . ? O13 Ca3 O2 150.47(6) 1_545 . ? O9 Ca3 O2 59.82(9) 2_556 . ? O7 Ca3 O2 81.20(9) . . ? O6 Ca3 O2 74.17(9) . . ? O13 Ca3 O7 78.77(8) 1_545 2_556 ? O9 Ca3 O7 80.13(9) 2_556 2_556 ? O7 Ca3 O7 74.12(10) . 2_556 ? O6 Ca3 O7 143.39(9) . 2_556 ? O2 Ca3 O7 118.83(9) . 2_556 ? O13 Ca3 O4 59.12(6) 1_545 . ? O9 Ca3 O4 149.20(9) 2_556 . ? O7 Ca3 O4 72.15(8) . . ? O6 Ca3 O4 80.57(9) . . ? O2 Ca3 O4 92.71(9) . . ? O7 Ca3 O4 128.73(8) 2_556 . ? O13 Ca3 O8 56.14(6) 1_545 2_546 ? O9 Ca3 O8 95.60(9) 2_556 2_546 ? O7 Ca3 O8 126.80(9) . 2_546 ? O6 Ca3 O8 85.08(8) . 2_546 ? O2 Ca3 O8 150.14(8) . 2_546 ? O7 Ca3 O8 67.68(8) 2_556 2_546 ? O4 Ca3 O8 105.02(9) . 2_546 ? O13 Ca3 B2 178.93(8) 1_545 2_556 ? O9 Ca3 B2 29.31(10) 2_556 2_556 ? O7 Ca3 B2 99.24(10) . 2_556 ? O6 Ca3 B2 73.15(10) . 2_556 ? O2 Ca3 B2 30.55(9) . 2_556 ? O7 Ca3 B2 100.80(10) 2_556 2_556 ? O4 Ca3 B2 121.74(10) . 2_556 ? O8 Ca3 B2 122.80(10) 2_546 2_556 ? O13 Ca3 B1 28.81(8) 1_545 1_545 ? O9 Ca3 B1 173.83(11) 2_556 1_545 ? O7 Ca3 B1 73.11(10) . 1_545 ? O6 Ca3 B1 96.15(11) . 1_545 ? O2 Ca3 B1 122.21(10) . 1_545 ? O7 Ca3 B1 102.63(10) 2_556 1_545 ? O4 Ca3 B1 30.42(9) . 1_545 ? O8 Ca3 B1 80.55(10) 2_546 1_545 ? B2 Ca3 B1 152.08(11) 2_556 1_545 ? O13 Ca3 B1 26.90(8) 1_545 2_546 ? O9 Ca3 B1 123.71(10) 2_556 2_546 ? O7 Ca3 B1 102.84(10) . 2_546 ? O6 Ca3 B1 98.63(10) . 2_546 ? O2 Ca3 B1 171.62(10) . 2_546 ? O7 Ca3 B1 69.51(9) 2_556 2_546 ? O4 Ca3 B1 81.71(10) . 2_546 ? O8 Ca3 B1 29.34(10) 2_546 2_546 ? B2 Ca3 B1 152.03(12) 2_556 2_546 ? B1 Ca3 B1 53.38(15) 1_545 2_546 ? O13 Ca3 B1 101.89(10) 1_545 . ? O9 Ca3 B1 89.18(11) 2_556 . ? O7 Ca3 B1 23.92(9) . . ? O6 Ca3 B1 142.12(10) . . ? O2 Ca3 B1 68.76(10) . . ? O7 Ca3 B1 66.34(9) 2_556 . ? O4 Ca3 B1 93.48(9) . . ? O8 Ca3 B1 132.13(9) 2_546 . ? B2 Ca3 B1 78.78(11) 2_556 . ? B1 Ca3 B1 96.98(13) 1_545 . ? B1 Ca3 B1 117.62(5) 2_546 . ? O6 Y4 O10 127.40(9) . 1_546 ? O6 Y4 O5 148.92(9) . . ? O10 Y4 O5 71.25(9) 1_546 . ? O6 Y4 O3 83.99(9) . . ? O10 Y4 O3 81.50(9) 1_546 . ? O5 Y4 O3 73.95(9) . . ? O6 Y4 O12 80.16(9) . 1_556 ? O10 Y4 O12 132.40(7) 1_546 1_556 ? O5 Y4 O12 105.75(9) . 1_556 ? O3 Y4 O12 145.05(6) . 1_556 ? O6 Y4 O6 72.53(11) . 2_557 ? O10 Y4 O6 77.89(9) 1_546 2_557 ? O5 Y4 O6 138.52(8) . 2_557 ? O3 Y4 O6 128.27(9) . 2_557 ? O12 Y4 O6 75.67(8) 1_556 2_557 ? O6 Y4 O2 74.47(9) . . ? O10 Y4 O2 154.24(8) 1_546 . ? O5 Y4 O2 83.20(8) . . ? O3 Y4 O2 88.52(9) . . ? O12 Y4 O2 57.29(7) 1_556 . ? O6 Y4 O2 125.94(8) 2_557 . ? O6 Y4 O9 123.86(8) . 1_556 ? O10 Y4 O9 80.83(9) 1_546 1_556 ? O5 Y4 O9 80.07(8) . 1_556 ? O3 Y4 O9 152.15(8) . 1_556 ? O12 Y4 O9 52.72(6) 1_556 1_556 ? O6 Y4 O9 68.04(8) 2_557 1_556 ? O2 Y4 O9 98.29(9) . 1_556 ? O6 Y4 B2 73.14(10) . 2_556 ? O10 Y4 B2 155.35(10) 1_546 2_556 ? O5 Y4 B2 97.65(10) . 2_556 ? O3 Y4 B2 117.39(10) . 2_556 ? O12 Y4 B2 27.84(8) 1_556 2_556 ? O6 Y4 B2 99.18(10) 2_557 2_556 ? O2 Y4 B2 29.65(9) . 2_556 ? O9 Y4 B2 75.49(10) 1_556 2_556 ? O6 Y4 B2 24.90(10) . 2_546 ? O10 Y4 B2 102.96(10) 1_546 2_546 ? O5 Y4 B2 146.97(10) . 2_546 ? O3 Y4 B2 73.03(10) . 2_546 ? O12 Y4 B2 101.63(10) 1_556 2_546 ? O6 Y4 B2 66.38(10) 2_557 2_546 ? O2 Y4 B2 96.64(10) . 2_546 ? O9 Y4 B2 132.14(9) 1_556 2_546 ? B2 Y4 B2 98.01(12) 2_556 2_546 ? O6 Y4 Fe1 158.33(7) . 1_556 ? O10 Y4 Fe1 35.84(6) 1_546 1_556 ? O5 Y4 Fe1 35.99(6) . 1_556 ? O3 Y4 Fe1 79.77(6) . 1_556 ? O12 Y4 Fe1 121.12(5) 1_556 1_556 ? O6 Y4 Fe1 106.85(6) 2_557 1_556 ? O2 Y4 Fe1 119.03(6) . 1_556 ? O9 Y4 Fe1 73.29(5) 1_556 1_556 ? B2 Y4 Fe1 127.35(7) 2_556 1_556 ? B2 Y4 Fe1 134.21(8) 2_546 1_556 ? O6 Y4 Al1 158.33(7) . 1_556 ? O10 Y4 Al1 35.84(6) 1_546 1_556 ? O5 Y4 Al1 35.99(6) . 1_556 ? O3 Y4 Al1 79.77(6) . 1_556 ? O12 Y4 Al1 121.12(5) 1_556 1_556 ? O6 Y4 Al1 106.85(6) 2_557 1_556 ? O2 Y4 Al1 119.03(6) . 1_556 ? O9 Y4 Al1 73.29(5) 1_556 1_556 ? B2 Y4 Al1 127.35(7) 2_556 1_556 ? B2 Y4 Al1 134.21(8) 2_546 1_556 ? Fe1 Y4 Al1 0.0 1_556 1_556 ? O3 Si1 O1 115.28(13) 1_565 . ? O3 Si1 O4 108.57(14) 1_565 1_565 ? O1 Si1 O4 111.98(13) . 1_565 ? O3 Si1 O2 108.71(13) 1_565 . ? O1 Si1 O2 105.81(13) . . ? O4 Si1 O2 106.03(14) 1_565 . ? O3 Si1 Yb4 35.57(8) 1_565 1_565 ? O1 Si1 Yb4 146.11(10) . 1_565 ? O4 Si1 Yb4 97.69(10) 1_565 1_565 ? O2 Si1 Yb4 80.04(9) . 1_565 ? O3 Si1 Ca4 35.57(8) 1_565 1_565 ? O1 Si1 Ca4 146.11(10) . 1_565 ? O4 Si1 Ca4 97.69(10) 1_565 1_565 ? O2 Si1 Ca4 80.04(9) . 1_565 ? Yb4 Si1 Ca4 0.00(2) 1_565 1_565 ? O3 Si1 Y4 35.57(8) 1_565 1_565 ? O1 Si1 Y4 146.11(10) . 1_565 ? O4 Si1 Y4 97.69(10) 1_565 1_565 ? O2 Si1 Y4 80.04(9) . 1_565 ? Yb4 Si1 Y4 0.00(2) 1_565 1_565 ? Ca4 Si1 Y4 0.00(2) 1_565 1_565 ? O3 Si1 Yb2 33.54(8) 1_565 3_566 ? O1 Si1 Yb2 94.23(9) . 3_566 ? O4 Si1 Yb2 95.41(9) 1_565 3_566 ? O2 Si1 Yb2 142.00(10) . 3_566 ? Yb4 Si1 Yb2 66.04(2) 1_565 3_566 ? Ca4 Si1 Yb2 66.04(2) 1_565 3_566 ? Y4 Si1 Yb2 66.04(2) 1_565 3_566 ? O3 Si1 Ca3 145.56(9) 1_565 . ? O1 Si1 Ca3 87.22(9) . . ? O4 Si1 Ca3 83.94(9) 1_565 . ? O2 Si1 Ca3 37.33(9) . . ? Yb4 Si1 Ca3 112.73(3) 1_565 . ? Ca4 Si1 Ca3 112.73(3) 1_565 . ? Y4 Si1 Ca3 112.73(3) 1_565 . ? Yb2 Si1 Ca3 178.54(3) 3_566 . ? O3 Si1 Yb2 90.84(9) 1_565 3_556 ? O1 Si1 Yb2 31.29(9) . 3_556 ? O4 Si1 Yb2 142.02(10) 1_565 3_556 ? O2 Si1 Yb2 97.60(10) . 3_556 ? Yb4 Si1 Yb2 115.65(3) 1_565 3_556 ? Ca4 Si1 Yb2 115.65(3) 1_565 3_556 ? Y4 Si1 Yb2 115.65(3) 1_565 3_556 ? Yb2 Si1 Yb2 82.95(4) 3_566 3_556 ? Ca3 Si1 Yb2 98.37(4) . 3_556 ? O3 Si1 Ca3 89.14(9) 1_565 1_565 ? O1 Si1 Ca3 149.14(10) . 1_565 ? O4 Si1 Ca3 38.59(9) 1_565 1_565 ? O2 Si1 Ca3 81.74(10) . 1_565 ? Yb4 Si1 Ca3 64.03(2) 1_565 1_565 ? Ca4 Si1 Ca3 64.03(2) 1_565 1_565 ? Y4 Si1 Ca3 64.03(2) 1_565 1_565 ? Yb2 Si1 Ca3 97.42(4) 3_566 1_565 ? Ca3 Si1 Ca3 81.25(4) . 1_565 ? Yb2 Si1 Ca3 179.29(3) 3_556 1_565 ? O11 Si2 O10 118.40(13) . . ? O11 Si2 O9 103.89(14) . . ? O10 Si2 O9 111.04(14) . . ? O11 Si2 O8 108.73(14) . . ? O10 Si2 O8 104.95(13) . . ? O9 Si2 O8 109.73(15) . . ? O11 Si2 Ca3 85.01(10) . 2_556 ? O10 Si2 Ca3 145.35(10) . 2_556 ? O9 Si2 Ca3 34.76(10) . 2_556 ? O8 Si2 Ca3 89.14(10) . 2_556 ? O11 Si2 Yb4 138.50(10) . 1_564 ? O10 Si2 Yb4 29.83(9) . 1_564 ? O9 Si2 Yb4 82.87(10) . 1_564 ? O8 Si2 Yb4 107.03(10) . 1_564 ? Ca3 Si2 Yb4 115.97(4) 2_556 1_564 ? O11 Si2 Ca4 138.50(10) . 1_564 ? O10 Si2 Ca4 29.83(9) . 1_564 ? O9 Si2 Ca4 82.87(10) . 1_564 ? O8 Si2 Ca4 107.03(10) . 1_564 ? Ca3 Si2 Ca4 115.97(4) 2_556 1_564 ? Yb4 Si2 Ca4 0.000(10) 1_564 1_564 ? O11 Si2 Ca3 153.24(10) . 2_566 ? O10 Si2 Ca3 83.74(9) . 2_566 ? O9 Si2 Ca3 79.18(11) . 2_566 ? O8 Si2 Ca3 47.29(10) . 2_566 ? Ca3 Si2 Ca3 83.20(4) 2_556 2_566 ? Yb4 Si2 Ca3 68.05(3) 1_564 2_566 ? Ca4 Si2 Ca3 68.05(3) 1_564 2_566 ? O7 B1 O13 115.6(3) . . ? O7 B1 O4 114.5(3) . 1_565 ? O13 B1 O4 106.1(3) . 1_565 ? O7 B1 O8 113.8(3) . . ? O13 B1 O8 104.3(3) . . ? O4 B1 O8 101.0(3) 1_565 . ? O7 B1 Ca3 139.2(3) . 1_565 ? O13 B1 Ca3 48.58(15) . 1_565 ? O4 B1 Ca3 57.76(16) 1_565 1_565 ? O8 B1 Ca3 106.9(2) . 1_565 ? O7 B1 Ca3 136.8(2) . 2_566 ? O13 B1 Ca3 44.74(15) . 2_566 ? O4 B1 Ca3 108.4(2) 1_565 2_566 ? O8 B1 Ca3 59.82(17) . 2_566 ? Ca3 B1 Ca3 64.36(8) 1_565 2_566 ? O7 B1 Yb2 132.1(2) . 1_565 ? O13 B1 Yb2 112.3(2) . 1_565 ? O4 B1 Yb2 52.28(15) 1_565 1_565 ? O8 B1 Yb2 48.80(15) . 1_565 ? Ca3 B1 Yb2 78.25(9) 1_565 1_565 ? Ca3 B1 Yb2 78.94(10) 2_566 1_565 ? O7 B1 Ca3 42.36(16) . . ? O13 B1 Ca3 85.7(2) . . ? O4 B1 Ca3 98.0(2) 1_565 . ? O8 B1 Ca3 155.0(2) . . ? Ca3 B1 Ca3 96.98(13) 1_565 . ? Ca3 B1 Ca3 128.12(14) 2_566 . ? Yb2 B1 Ca3 147.71(15) 1_565 . ? O7 B1 Ca3 44.16(16) . 2_556 ? O13 B1 Ca3 82.0(2) . 2_556 ? O4 B1 Ca3 156.6(2) 1_565 2_556 ? O8 B1 Ca3 98.0(2) . 2_556 ? Ca3 B1 Ca3 128.31(14) 1_565 2_556 ? Ca3 B1 Ca3 92.82(11) 2_566 2_556 ? Yb2 B1 Ca3 145.46(15) 1_565 2_556 ? Ca3 B1 Ca3 60.17(8) . 2_556 ? O6 B2 O12 116.1(3) 2_566 . ? O6 B2 O9 113.0(3) 2_566 . ? O12 B2 O9 104.9(3) . . ? O6 B2 O2 114.4(3) 2_566 2_556 ? O12 B2 O2 103.3(3) . 2_556 ? O9 B2 O2 103.8(3) . 2_556 ? O6 B2 Ca3 133.2(2) 2_566 2_556 ? O12 B2 Ca3 110.6(2) . 2_556 ? O9 B2 Ca3 50.15(16) . 2_556 ? O2 B2 Ca3 53.74(15) 2_556 2_556 ? O6 B2 Y4 139.2(2) 2_566 2_556 ? O12 B2 Y4 48.72(15) . 2_556 ? O9 B2 Y4 107.8(2) . 2_556 ? O2 B2 Y4 55.02(16) 2_556 2_556 ? Ca3 B2 Y4 76.35(9) 2_556 2_556 ? O6 B2 Yb4 139.2(2) 2_566 2_556 ? O12 B2 Yb4 48.72(15) . 2_556 ? O9 B2 Yb4 107.8(2) . 2_556 ? O2 B2 Yb4 55.02(16) 2_556 2_556 ? Ca3 B2 Yb4 76.35(9) 2_556 2_556 ? Y4 B2 Yb4 0.00(2) 2_556 2_556 ? O6 B2 Ca4 139.2(2) 2_566 2_556 ? O12 B2 Ca4 48.72(15) . 2_556 ? O9 B2 Ca4 107.8(2) . 2_556 ? O2 B2 Ca4 55.02(16) 2_556 2_556 ? Ca3 B2 Ca4 76.35(9) 2_556 2_556 ? Y4 B2 Ca4 0.00(2) 2_556 2_556 ? Yb4 B2 Ca4 0.00(2) 2_556 2_556 ? O6 B2 Y4 41.23(15) 2_566 2_566 ? O12 B2 Y4 88.0(2) . 2_566 ? O9 B2 Y4 153.7(2) . 2_566 ? O2 B2 Y4 95.1(2) 2_556 2_566 ? Ca3 B2 Y4 145.86(15) 2_556 2_566 ? Y4 B2 Y4 98.01(12) 2_556 2_566 ? Yb4 B2 Y4 98.01(12) 2_556 2_566 ? Ca4 B2 Y4 98.01(12) 2_556 2_566 ? O6 B2 Ca4 41.23(15) 2_566 2_566 ? O12 B2 Ca4 88.0(2) . 2_566 ? O9 B2 Ca4 153.7(2) . 2_566 ? O2 B2 Ca4 95.1(2) 2_556 2_566 ? Ca3 B2 Ca4 145.86(15) 2_556 2_566 ? Y4 B2 Ca4 98.01(12) 2_556 2_566 ? Yb4 B2 Ca4 98.01(12) 2_556 2_566 ? Ca4 B2 Ca4 98.01(12) 2_556 2_566 ? Y4 B2 Ca4 0.000(16) 2_566 2_566 ? O6 B2 Yb4 41.23(15) 2_566 2_566 ? O12 B2 Yb4 88.0(2) . 2_566 ? O9 B2 Yb4 153.7(2) . 2_566 ? O2 B2 Yb4 95.1(2) 2_556 2_566 ? Ca3 B2 Yb4 145.86(15) 2_556 2_566 ? Y4 B2 Yb4 98.01(12) 2_556 2_566 ? Yb4 B2 Yb4 98.01(12) 2_556 2_566 ? Ca4 B2 Yb4 98.01(12) 2_556 2_566 ? Y4 B2 Yb4 0.000(16) 2_566 2_566 ? Ca4 B2 Yb4 0.000(16) 2_566 2_566 ? O6 B2 Yb4 137.9(2) 2_566 1_554 ? O12 B2 Yb4 43.47(14) . 1_554 ? O9 B2 Yb4 61.81(18) . 1_554 ? O2 B2 Yb4 107.1(2) 2_556 1_554 ? Ca3 B2 Yb4 78.49(9) 2_556 1_554 ? Y4 B2 Yb4 63.28(8) 2_556 1_554 ? Yb4 B2 Yb4 63.28(8) 2_556 1_554 ? Ca4 B2 Yb4 63.28(8) 2_556 1_554 ? Y4 B2 Yb4 129.57(14) 2_566 1_554 ? Ca4 B2 Yb4 129.57(14) 2_566 1_554 ? Yb4 B2 Yb4 129.57(14) 2_566 1_554 ? Si1 O1 Yb2 127.57(14) . 3_556 ? Si1 O1 Y2 127.57(14) . 3_556 ? Yb2 O1 Y2 0.000(16) 3_556 3_556 ? Si1 O1 Y2 123.36(13) . . ? Yb2 O1 Y2 107.56(9) 3_556 . ? Y2 O1 Y2 107.56(9) 3_556 . ? B2 O2 Si1 124.6(2) 2_556 . ? B2 O2 Ca3 95.71(19) 2_556 . ? Si1 O2 Ca3 118.19(14) . . ? B2 O2 Y4 95.32(19) 2_556 . ? Si1 O2 Y4 118.89(13) . . ? Ca3 O2 Y4 98.35(9) . . ? Si1 O3 Yb2 124.05(13) 1_545 3_556 ? Si1 O3 Y2 124.05(13) 1_545 3_556 ? Yb2 O3 Y2 0.00(2) 3_556 3_556 ? Si1 O3 Y4 120.93(12) 1_545 . ? Yb2 O3 Y4 108.26(10) 3_556 . ? Y2 O3 Y4 108.26(10) 3_556 . ? B1 O4 Si1 121.7(2) 1_545 1_545 ? B1 O4 Ca3 91.82(19) 1_545 . ? Si1 O4 Ca3 117.53(13) 1_545 . ? B1 O4 Y2 99.7(2) 1_545 . ? Si1 O4 Y2 120.43(13) 1_545 . ? Ca3 O4 Y2 100.11(9) . . ? H5 O5 Fe1 110(5) . 1_556 ? H5 O5 Al1 110(5) . 1_556 ? Fe1 O5 Al1 0.0 1_556 1_556 ? H5 O5 Y4 120(4) . . ? Fe1 O5 Y4 99.25(10) 1_556 . ? Al1 O5 Y4 99.25(10) 1_556 . ? H5 O5 Y2 117(4) . 3_556 ? Fe1 O5 Y2 102.56(10) 1_556 3_556 ? Al1 O5 Y2 102.56(10) 1_556 3_556 ? Y4 O5 Y2 104.41(10) . 3_556 ? H5 O5 Yb2 117(4) . 3_556 ? Fe1 O5 Yb2 102.56(10) 1_556 3_556 ? Al1 O5 Yb2 102.56(10) 1_556 3_556 ? Y4 O5 Yb2 104.41(10) . 3_556 ? Y2 O5 Yb2 0.000(19) 3_556 3_556 ? B2 O6 Y4 113.9(2) 2_546 . ? B2 O6 Ca3 119.9(2) 2_546 . ? Y4 O6 Ca3 109.68(10) . . ? B2 O6 Y4 110.0(2) 2_546 2_557 ? Y4 O6 Y4 89.75(10) . 2_557 ? Ca3 O6 Y4 109.46(10) . 2_557 ? B2 O6 Ca4 110.0(2) 2_546 2_557 ? Y4 O6 Ca4 89.75(10) . 2_557 ? Ca3 O6 Ca4 109.46(10) . 2_557 ? Y4 O6 Ca4 0.00(3) 2_557 2_557 ? B2 O6 Yb4 110.0(2) 2_546 2_557 ? Y4 O6 Yb4 89.75(10) . 2_557 ? Ca3 O6 Yb4 109.46(10) . 2_557 ? Y4 O6 Yb4 0.00(3) 2_557 2_557 ? Ca4 O6 Yb4 0.00(3) 2_557 2_557 ? B2 O6 Mn4 110.0(2) 2_546 2_557 ? Y4 O6 Mn4 89.75(10) . 2_557 ? Ca3 O6 Mn4 109.46(10) . 2_557 ? Y4 O6 Mn4 0.00(3) 2_557 2_557 ? Ca4 O6 Mn4 0.00(3) 2_557 2_557 ? Yb4 O6 Mn4 0.00(3) 2_557 2_557 ? B1 O7 Y2 117.4(2) . . ? B1 O7 Ca3 113.7(2) . . ? Y2 O7 Ca3 112.45(10) . . ? B1 O7 Mn3 112.5(2) . 2_556 ? Y2 O7 Mn3 111.74(10) . 2_556 ? Ca3 O7 Mn3 84.55(8) . 2_556 ? B1 O7 Ca3 112.5(2) . 2_556 ? Y2 O7 Ca3 111.74(10) . 2_556 ? Ca3 O7 Ca3 84.55(8) . 2_556 ? Mn3 O7 Ca3 0.00(3) 2_556 2_556 ? B1 O8 Si2 121.1(2) . . ? B1 O8 Yb2 103.5(2) . 1_565 ? Si2 O8 Yb2 125.89(14) . 1_565 ? B1 O8 Y2 103.5(2) . 1_565 ? Si2 O8 Y2 125.89(14) . 1_565 ? Yb2 O8 Y2 0.000(17) 1_565 1_565 ? B1 O8 Ca3 90.83(19) . 2_566 ? Si2 O8 Ca3 106.14(13) . 2_566 ? Yb2 O8 Ca3 101.82(9) 1_565 2_566 ? Y2 O8 Ca3 101.82(9) 1_565 2_566 ? B2 O9 Si2 127.1(2) . . ? B2 O9 Mn3 100.5(2) . 2_556 ? Si2 O9 Mn3 121.77(15) . 2_556 ? B2 O9 Ca3 100.5(2) . 2_556 ? Si2 O9 Ca3 121.77(15) . 2_556 ? Mn3 O9 Ca3 0.00(2) 2_556 2_556 ? B2 O9 Yb4 90.6(2) . 1_554 ? Si2 O9 Yb4 110.74(13) . 1_554 ? Mn3 O9 Yb4 98.50(10) 2_556 1_554 ? Ca3 O9 Yb4 98.50(10) 2_556 1_554 ? B2 O9 Y4 90.6(2) . 1_554 ? Si2 O9 Y4 110.74(13) . 1_554 ? Mn3 O9 Y4 98.50(10) 2_556 1_554 ? Ca3 O9 Y4 98.50(10) 2_556 1_554 ? Yb4 O9 Y4 0.00(2) 1_554 1_554 ? B2 O9 Ca4 90.6(2) . 1_554 ? Si2 O9 Ca4 110.74(13) . 1_554 ? Mn3 O9 Ca4 98.50(10) 2_556 1_554 ? Ca3 O9 Ca4 98.50(10) 2_556 1_554 ? Yb4 O9 Ca4 0.00(2) 1_554 1_554 ? Y4 O9 Ca4 0.00(2) 1_554 1_554 ? Si2 O10 Fe1 126.82(15) . 1_565 ? Si2 O10 Al1 126.82(15) . 1_565 ? Fe1 O10 Al1 0.0 1_565 1_565 ? Si2 O10 Mn4 129.55(13) . 1_564 ? Fe1 O10 Mn4 100.82(10) 1_565 1_564 ? Al1 O10 Mn4 100.82(10) 1_565 1_564 ? Si2 O10 Y4 129.55(13) . 1_564 ? Fe1 O10 Y4 100.82(10) 1_565 1_564 ? Al1 O10 Y4 100.82(10) 1_565 1_564 ? Mn4 O10 Y4 0.000(18) 1_564 1_564 ? Si2 O10 Ca4 129.55(13) . 1_564 ? Fe1 O10 Ca4 100.82(10) 1_565 1_564 ? Al1 O10 Ca4 100.82(10) 1_565 1_564 ? Mn4 O10 Ca4 0.000(18) 1_564 1_564 ? Y4 O10 Ca4 0.000(18) 1_564 1_564 ? Si2 O10 Yb4 129.55(13) . 1_564 ? Fe1 O10 Yb4 100.82(10) 1_565 1_564 ? Al1 O10 Yb4 100.82(10) 1_565 1_564 ? Mn4 O10 Yb4 0.000(18) 1_564 1_564 ? Y4 O10 Yb4 0.000(18) 1_564 1_564 ? Ca4 O10 Yb4 0.000(18) 1_564 1_564 ? Si2 O11 Al1 127.94(15) . . ? Si2 O11 Y2 123.41(12) . . ? Al1 O11 Y2 106.87(11) . . ? B2 O12 B2 131.1(4) 2 . ? B2 O12 Y4 103.44(17) 2 1_554 ? B2 O12 Y4 111.22(17) . 1_554 ? B2 O12 Mn4 103.44(17) 2 1_554 ? B2 O12 Mn4 111.22(17) . 1_554 ? Y4 O12 Mn4 0.00(4) 1_554 1_554 ? B2 O12 Ca4 103.44(17) 2 1_554 ? B2 O12 Ca4 111.22(17) . 1_554 ? Y4 O12 Ca4 0.00(4) 1_554 1_554 ? Mn4 O12 Ca4 0.00(4) 1_554 1_554 ? B2 O12 Yb4 103.44(17) 2 1_554 ? B2 O12 Yb4 111.22(17) . 1_554 ? Y4 O12 Yb4 0.00(4) 1_554 1_554 ? Mn4 O12 Yb4 0.00(4) 1_554 1_554 ? Ca4 O12 Yb4 0.00(4) 1_554 1_554 ? B2 O12 Y4 111.22(17) 2 2_556 ? B2 O12 Y4 103.44(17) . 2_556 ? Y4 O12 Y4 88.11(13) 1_554 2_556 ? Mn4 O12 Y4 88.11(13) 1_554 2_556 ? Ca4 O12 Y4 88.11(13) 1_554 2_556 ? Yb4 O12 Y4 88.11(13) 1_554 2_556 ? B2 O12 Yb4 111.22(17) 2 2_556 ? B2 O12 Yb4 103.44(17) . 2_556 ? Y4 O12 Yb4 88.11(13) 1_554 2_556 ? Mn4 O12 Yb4 88.11(13) 1_554 2_556 ? Ca4 O12 Yb4 88.11(13) 1_554 2_556 ? Yb4 O12 Yb4 88.11(13) 1_554 2_556 ? Y4 O12 Yb4 0.00(3) 2_556 2_556 ? B2 O12 Ca4 111.22(17) 2 2_556 ? B2 O12 Ca4 103.44(17) . 2_556 ? Y4 O12 Ca4 88.11(13) 1_554 2_556 ? Mn4 O12 Ca4 88.11(13) 1_554 2_556 ? Ca4 O12 Ca4 88.11(13) 1_554 2_556 ? Yb4 O12 Ca4 88.11(13) 1_554 2_556 ? Y4 O12 Ca4 0.00(3) 2_556 2_556 ? Yb4 O12 Ca4 0.00(3) 2_556 2_556 ? B2 O12 Mn4 111.22(17) 2 2_556 ? B2 O12 Mn4 103.44(17) . 2_556 ? Y4 O12 Mn4 88.11(13) 1_554 2_556 ? Mn4 O12 Mn4 88.11(13) 1_554 2_556 ? Ca4 O12 Mn4 88.11(13) 1_554 2_556 ? Yb4 O12 Mn4 88.11(13) 1_554 2_556 ? Y4 O12 Mn4 0.00(3) 2_556 2_556 ? Yb4 O12 Mn4 0.00(3) 2_556 2_556 ? Ca4 O12 Mn4 0.00(3) 2_556 2_556 ? B1 O13 B1 135.8(4) . 2_556 ? B1 O13 Ca3 102.61(17) . 1_565 ? B1 O13 Ca3 108.36(18) 2_556 1_565 ? B1 O13 Mn3 102.61(17) . 1_565 ? B1 O13 Mn3 108.36(18) 2_556 1_565 ? Ca3 O13 Mn3 0.00(3) 1_565 1_565 ? B1 O13 Ca3 108.36(18) . 2_566 ? B1 O13 Ca3 102.61(17) 2_556 2_566 ? Ca3 O13 Ca3 89.80(14) 1_565 2_566 ? Mn3 O13 Ca3 89.80(14) 1_565 2_566 ? B1 O13 Mn3 108.36(18) . 2_566 ? B1 O13 Mn3 102.61(17) 2_556 2_566 ? Ca3 O13 Mn3 89.80(14) 1_565 2_566 ? Mn3 O13 Mn3 89.80(14) 1_565 2_566 ? Ca3 O13 Mn3 0.00(3) 2_566 2_566 ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 27.18 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.082 _refine_diff_density_min -1.013 _refine_diff_density_rms 0.153