# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email slpan@ms.xjb.ac.cn _publ_contact_author_name 'Shi-Lie Pan' loop_ _publ_author_name 'Shi-Lie Pan' 'Hongwei Yu' 'Hongping Wu' 'Shi-Lie Pan' 'Zhihua Yang' ; Xin Su ; 'Fangfang Zhang' data_whp112208_0m _database_code_depnum_ccdc_archive 'CCDC 854615' #TrackingRef '- Ba3B6O11F2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'B6 Ba3 F2 O11' _chemical_formula_weight 690.88 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.5672(4) _cell_length_b 8.5035(6) _cell_length_c 9.6637(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.351(4) _cell_angle_gamma 90.00 _cell_volume 529.11(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 block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 4.337 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 11.132 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1254 _exptl_absorpt_correction_T_max 0.4196 _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4717 _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_sigmaI/netI 0.0484 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 27.58 _reflns_number_total 2157 _reflns_number_gt 2116 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0244P)^2^+0.3170P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.190(3) _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 -0.06(2) _refine_ls_number_reflns 2157 _refine_ls_number_parameters 105 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0263 _refine_ls_R_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0637 _refine_ls_wR_factor_gt 0.0632 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.001 _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 Ba1 Ba 0.50562(3) 0.93301(7) 0.73924(3) 0.01223(13) Uani 1 1 d . . . Ba2 Ba -0.06101(5) 0.57964(3) 0.95945(4) 0.01099(14) Uani 1 1 d . . . Ba3 Ba 0.06210(5) 0.58731(3) 0.53597(4) 0.01148(13) Uani 1 1 d . . . B1 B 0.5791(9) 0.5606(8) 0.6358(6) 0.0103(12) Uiso 1 1 d . . . B2 B 0.4932(7) 0.7539(7) 1.0474(6) 0.0088(10) Uiso 1 1 d . . . B3 B 0.7884(8) 1.3165(8) 0.7021(6) 0.0083(11) Uiso 1 1 d . . . B4 B 0.5838(7) 0.7880(7) 0.4346(6) 0.0089(10) Uiso 1 1 d . . . B5 B 0.1894(8) 0.2941(8) 0.7667(6) 0.0101(11) Uiso 1 1 d . . . B6 B 0.4080(8) 0.5294(8) 0.8645(6) 0.0103(12) Uiso 1 1 d . . . F1 F 0.1318(6) 0.3665(6) 1.1150(4) 0.0230(9) Uiso 1 1 d . . . F2 F 0.1423(6) 0.8704(6) 0.6113(5) 0.0253(9) Uiso 1 1 d . . . O1 O 0.2110(5) 0.4582(5) 0.8041(4) 0.0104(8) Uiso 1 1 d . . . O2 O -0.3237(5) 0.6944(5) 1.1225(4) 0.0115(7) Uiso 1 1 d . . . O3 O 0.5051(4) 0.6112(7) 0.7650(3) 0.0110(9) Uiso 1 1 d . . . O4 O 0.6143(5) 1.2266(5) 0.6591(4) 0.0119(7) Uiso 1 1 d . . . O5 O -0.2355(4) 0.7547(5) 0.3692(4) 0.0106(7) Uiso 1 1 d . . . O6 O 0.9690(5) 1.2402(6) 0.7638(3) 0.0116(7) Uiso 1 1 d . . . O7 O 0.4417(5) 0.4575(5) 0.5412(4) 0.0088(7) Uiso 1 1 d . . . O8 O 0.3575(5) 0.6536(5) 0.9670(4) 0.0118(7) Uiso 1 1 d . . . O9 O 0.7843(6) 0.4752(5) 0.6879(4) 0.0118(8) Uiso 1 1 d . . . O10 O 0.6234(5) 0.7085(5) 0.5705(4) 0.0118(7) Uiso 1 1 d . . . O11 O 0.4464(5) 0.9096(5) 1.0515(4) 0.0107(7) 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 Ba1 0.01494(18) 0.0082(2) 0.01231(19) 0.0019(2) -0.00033(12) -0.00092(13) Ba2 0.01120(18) 0.0095(3) 0.0120(2) -0.00204(12) 0.00169(13) 0.00091(11) Ba3 0.01216(18) 0.0083(3) 0.0131(2) 0.00323(12) 0.00040(13) -0.00010(11) _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 Ba1 F2 2.519(4) . ? Ba1 F1 2.579(4) 2_657 ? Ba1 O10 2.720(4) . ? Ba1 O3 2.748(6) . ? Ba1 O4 2.750(4) . ? Ba1 O7 2.806(3) 2_656 ? Ba1 O2 2.964(4) 2_557 ? Ba1 O11 3.124(4) . ? Ba1 O5 3.316(4) 2_556 ? Ba1 B4 3.324(6) . ? Ba1 B2 3.360(6) . ? Ba1 B1 3.384(7) . ? Ba2 F1 2.530(5) . ? Ba2 F1 2.560(5) 2_557 ? Ba2 O2 2.735(3) . ? Ba2 O1 2.750(4) . ? Ba2 O9 2.768(4) 1_455 ? Ba2 O8 2.807(3) . ? Ba2 O11 2.898(4) 2_547 ? Ba2 O6 2.957(4) 2_647 ? Ba2 O3 3.101(3) 1_455 ? Ba2 B3 3.347(6) 1_445 ? Ba2 B6 3.410(5) . ? Ba2 B5 3.453(6) 2_557 ? Ba3 F2 2.540(5) . ? Ba3 F2 2.545(5) 2_546 ? Ba3 O5 2.684(3) . ? Ba3 O7 2.718(3) . ? Ba3 O9 2.728(4) 1_455 ? Ba3 O1 2.807(4) . ? Ba3 O5 3.119(4) 2_546 ? Ba3 O10 3.139(3) 1_455 ? Ba3 O6 3.145(4) 2_646 ? Ba3 O3 3.297(3) . ? Ba3 B3 3.308(6) 2_646 ? Ba3 O4 3.324(4) 2_646 ? B1 O7 1.447(7) . ? B1 O10 1.462(7) . ? B1 O3 1.489(7) . ? B1 O9 1.527(7) . ? B2 O8 1.361(6) . ? B2 O11 1.362(7) . ? B2 O2 1.373(6) 1_655 ? B2 Ba1 3.419(6) 2_647 ? B3 O9 1.357(8) 1_565 ? B3 O4 1.370(7) . ? B3 O6 1.380(7) . ? B3 Ba3 3.308(6) 2_656 ? B3 Ba2 3.347(6) 1_665 ? B4 O10 1.455(6) . ? B4 O7 1.475(7) 2_656 ? B4 O5 1.478(6) 1_655 ? B4 O4 1.523(6) 2_646 ? B4 Ba3 3.421(6) 2_656 ? B4 Ba1 3.448(6) 2_646 ? B5 O1 1.442(8) . ? B5 O5 1.443(7) 2_546 ? B5 O2 1.507(7) 2_547 ? B5 O6 1.514(6) 1_445 ? B5 Ba2 3.453(6) 2_547 ? B6 O3 1.434(7) . ? B6 O1 1.444(7) . ? B6 O11 1.518(7) 2_647 ? B6 O8 1.529(7) . ? B6 Ba2 3.453(6) 1_655 ? F1 Ba2 2.560(5) 2_547 ? F1 Ba1 2.579(4) 2_647 ? F2 Ba3 2.545(5) 2_556 ? O2 B2 1.373(6) 1_455 ? O2 B5 1.507(7) 2_557 ? O2 Ba1 2.964(4) 2_547 ? O3 Ba2 3.101(3) 1_655 ? O4 B4 1.523(6) 2_656 ? O4 Ba3 3.324(3) 2_656 ? O5 B5 1.443(7) 2_556 ? O5 B4 1.478(6) 1_455 ? O5 Ba3 3.119(4) 2_556 ? O5 Ba1 3.316(4) 2_546 ? O6 B5 1.514(6) 1_665 ? O6 Ba2 2.957(4) 2_657 ? O6 Ba3 3.145(4) 2_656 ? O7 B4 1.475(7) 2_646 ? O7 Ba1 2.806(3) 2_646 ? O9 B3 1.357(8) 1_545 ? O9 Ba3 2.728(4) 1_655 ? O9 Ba2 2.768(4) 1_655 ? O10 Ba3 3.139(3) 1_655 ? O11 B6 1.518(7) 2_657 ? O11 Ba2 2.898(4) 2_557 ? 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 F2 Ba1 F1 154.8(2) . 2_657 ? F2 Ba1 O10 84.89(13) . . ? F1 Ba1 O10 80.36(12) 2_657 . ? F2 Ba1 O3 79.40(13) . . ? F1 Ba1 O3 75.49(12) 2_657 . ? O10 Ba1 O3 50.27(10) . . ? F2 Ba1 O4 109.08(13) . . ? F1 Ba1 O4 95.18(13) 2_657 . ? O10 Ba1 O4 110.38(10) . . ? O3 Ba1 O4 159.19(9) . . ? F2 Ba1 O7 80.01(12) . 2_656 ? F1 Ba1 O7 105.53(11) 2_657 2_656 ? O10 Ba1 O7 50.91(11) . 2_656 ? O3 Ba1 O7 99.43(11) . 2_656 ? O4 Ba1 O7 64.69(11) . 2_656 ? F2 Ba1 O2 87.29(13) . 2_557 ? F1 Ba1 O2 109.21(12) 2_657 2_557 ? O10 Ba1 O2 169.80(11) . 2_557 ? O3 Ba1 O2 134.29(9) . 2_557 ? O4 Ba1 O2 66.17(10) . 2_557 ? O7 Ba1 O2 121.14(11) 2_656 2_557 ? F2 Ba1 O11 100.06(11) . . ? F1 Ba1 O11 74.67(11) 2_657 . ? O10 Ba1 O11 129.69(12) . . ? O3 Ba1 O11 81.17(10) . . ? O4 Ba1 O11 114.74(11) . . ? O7 Ba1 O11 179.40(12) 2_656 . ? O2 Ba1 O11 58.28(10) 2_557 . ? F2 Ba1 O5 67.86(14) . 2_556 ? F1 Ba1 O5 137.09(13) 2_657 2_556 ? O10 Ba1 O5 125.96(10) . 2_556 ? O3 Ba1 O5 147.15(8) . 2_556 ? O4 Ba1 O5 46.71(9) . 2_556 ? O7 Ba1 O5 78.10(9) 2_656 2_556 ? O2 Ba1 O5 44.41(9) 2_557 2_556 ? O11 Ba1 O5 101.36(9) . 2_556 ? F2 Ba1 B4 77.49(13) . . ? F1 Ba1 B4 96.63(13) 2_657 . ? O10 Ba1 B4 25.43(12) . . ? O3 Ba1 B4 73.38(12) . . ? O4 Ba1 B4 89.62(13) . . ? O7 Ba1 B4 26.13(12) 2_656 . ? O2 Ba1 B4 145.48(13) 2_557 . ? O11 Ba1 B4 154.47(13) . . ? O5 Ba1 B4 101.10(11) 2_556 . ? F2 Ba1 B2 98.82(13) . . ? F1 Ba1 B2 66.25(13) 2_657 . ? O10 Ba1 B2 105.81(14) . . ? O3 Ba1 B2 57.83(12) . . ? O4 Ba1 B2 135.59(13) . . ? O7 Ba1 B2 156.70(14) 2_656 . ? O2 Ba1 B2 81.85(12) 2_557 . ? O11 Ba1 B2 23.90(12) . . ? O5 Ba1 B2 123.31(11) 2_556 . ? B4 Ba1 B2 130.67(15) . . ? F2 Ba1 B1 80.41(15) . . ? F1 Ba1 B1 77.65(15) 2_657 . ? O10 Ba1 B1 24.79(12) . . ? O3 Ba1 B1 25.52(12) . . ? O4 Ba1 B1 134.96(12) . . ? O7 Ba1 B1 74.47(13) 2_656 . ? O2 Ba1 B1 158.23(12) 2_557 . ? O11 Ba1 B1 106.14(13) . . ? O5 Ba1 B1 141.00(12) 2_556 . ? B4 Ba1 B1 48.34(15) . . ? B2 Ba1 B1 82.37(14) . . ? F1 Ba2 F1 153.11(12) . 2_557 ? F1 Ba2 O2 102.25(13) . . ? F1 Ba2 O2 73.83(13) 2_557 . ? F1 Ba2 O1 75.67(13) . . ? F1 Ba2 O1 107.81(13) 2_557 . ? O2 Ba2 O1 177.87(12) . . ? F1 Ba2 O9 112.40(14) . 1_455 ? F1 Ba2 O9 91.53(13) 2_557 1_455 ? O2 Ba2 O9 120.36(10) . 1_455 ? O1 Ba2 O9 61.22(13) . 1_455 ? F1 Ba2 O8 76.82(13) . . ? F1 Ba2 O8 85.21(12) 2_557 . ? O2 Ba2 O8 129.09(11) . . ? O1 Ba2 O8 50.24(11) . . ? O9 Ba2 O8 105.74(11) 1_455 . ? F1 Ba2 O11 89.75(12) . 2_547 ? F1 Ba2 O11 110.85(12) 2_557 2_547 ? O2 Ba2 O11 63.50(10) . 2_547 ? O1 Ba2 O11 116.69(12) . 2_547 ? O9 Ba2 O11 69.55(11) 1_455 2_547 ? O8 Ba2 O11 163.02(13) . 2_547 ? F1 Ba2 O6 78.71(14) . 2_647 ? F1 Ba2 O6 78.91(13) 2_557 2_647 ? O2 Ba2 O6 49.76(9) . 2_647 ? O1 Ba2 O6 128.89(10) . 2_647 ? O9 Ba2 O6 167.76(11) 1_455 2_647 ? O8 Ba2 O6 81.27(10) . 2_647 ? O11 Ba2 O6 106.54(10) 2_547 2_647 ? F1 Ba2 O3 135.64(14) . 1_455 ? F1 Ba2 O3 69.67(14) 2_557 1_455 ? O2 Ba2 O3 73.13(9) . 1_455 ? O1 Ba2 O3 108.65(10) . 1_455 ? O9 Ba2 O3 48.01(10) 1_455 1_455 ? O8 Ba2 O3 140.78(11) . 1_455 ? O11 Ba2 O3 47.89(11) 2_547 1_455 ? O6 Ba2 O3 120.53(10) 2_647 1_455 ? F1 Ba2 B3 90.15(15) . 1_445 ? F1 Ba2 B3 114.67(14) 2_557 1_445 ? O2 Ba2 B3 122.62(12) . 1_445 ? O1 Ba2 B3 58.15(12) . 1_445 ? O9 Ba2 B3 23.25(14) 1_455 1_445 ? O8 Ba2 B3 108.29(12) . 1_445 ? O11 Ba2 B3 60.74(12) 2_547 1_445 ? O6 Ba2 B3 163.45(14) 2_647 1_445 ? O3 Ba2 B3 60.37(13) 1_455 1_445 ? F1 Ba2 B6 72.36(14) . . ? F1 Ba2 B6 99.65(14) 2_557 . ? O2 Ba2 B6 154.88(13) . . ? O1 Ba2 B6 24.21(13) . . ? O9 Ba2 B6 83.51(13) 1_455 . ? O8 Ba2 B6 26.25(13) . . ? O11 Ba2 B6 139.14(14) 2_547 . ? O6 Ba2 B6 105.46(12) 2_647 . ? O3 Ba2 B6 128.23(12) 1_455 . ? B3 Ba2 B6 82.34(14) 1_445 . ? F1 Ba2 B5 95.29(15) . 2_557 ? F1 Ba2 B5 69.75(14) 2_557 2_557 ? O2 Ba2 B5 24.90(12) . 2_557 ? O1 Ba2 B5 154.09(13) . 2_557 ? O9 Ba2 B5 142.85(12) 1_455 2_557 ? O8 Ba2 B5 104.33(12) . 2_557 ? O11 Ba2 B5 87.02(13) 2_547 2_557 ? O6 Ba2 B5 25.86(11) 2_647 2_557 ? O3 Ba2 B5 94.87(12) 1_455 2_557 ? B3 Ba2 B5 147.32(15) 1_445 2_557 ? B6 Ba2 B5 129.98(14) . 2_557 ? F2 Ba3 F2 154.68(12) . 2_546 ? F2 Ba3 O5 75.81(13) . . ? F2 Ba3 O5 78.87(14) 2_546 . ? F2 Ba3 O7 104.01(12) . . ? F2 Ba3 O7 95.56(12) 2_546 . ? O5 Ba3 O7 141.57(10) . . ? F2 Ba3 O9 107.44(13) . 1_455 ? F2 Ba3 O9 73.31(13) 2_546 1_455 ? O5 Ba3 O9 91.34(11) . 1_455 ? O7 Ba3 O9 123.78(12) . 1_455 ? F2 Ba3 O1 95.23(13) . . ? F2 Ba3 O1 106.40(13) 2_546 . ? O5 Ba3 O1 147.35(10) . . ? O7 Ba3 O1 70.89(11) . . ? O9 Ba3 O1 60.99(13) 1_455 . ? F2 Ba3 O5 137.07(11) . 2_546 ? F2 Ba3 O5 68.22(12) 2_546 2_546 ? O5 Ba3 O5 146.94(11) . 2_546 ? O7 Ba3 O5 49.13(9) . 2_546 ? O9 Ba3 O5 76.65(11) 1_455 2_546 ? O1 Ba3 O5 48.19(11) . 2_546 ? F2 Ba3 O10 78.54(12) . 1_455 ? F2 Ba3 O10 84.44(12) 2_546 1_455 ? O5 Ba3 O10 46.73(9) . 1_455 ? O7 Ba3 O10 171.56(11) . 1_455 ? O9 Ba3 O10 48.14(11) 1_455 1_455 ? O1 Ba3 O10 100.98(10) . 1_455 ? O5 Ba3 O10 123.79(10) 2_546 1_455 ? F2 Ba3 O6 81.04(13) . 2_646 ? F2 Ba3 O6 81.56(13) 2_546 2_646 ? O5 Ba3 O6 47.15(9) . 2_646 ? O7 Ba3 O6 94.48(10) . 2_646 ? O9 Ba3 O6 135.30(10) 1_455 2_646 ? O1 Ba3 O6 163.68(9) . 2_646 ? O5 Ba3 O6 126.84(10) 2_546 2_646 ? O10 Ba3 O6 93.87(9) 1_455 2_646 ? F2 Ba3 O3 69.11(14) . . ? F2 Ba3 O3 135.94(14) 2_546 . ? O5 Ba3 O3 144.35(14) . . ? O7 Ba3 O3 47.74(10) . . ? O9 Ba3 O3 104.80(10) 1_455 . ? O1 Ba3 O3 45.84(10) . . ? O5 Ba3 O3 68.63(11) 2_546 . ? O10 Ba3 O3 128.00(10) 1_455 . ? O6 Ba3 O3 118.79(9) 2_646 . ? F2 Ba3 B3 64.39(15) . 2_646 ? F2 Ba3 B3 103.54(15) 2_546 2_646 ? O5 Ba3 B3 63.30(12) . 2_646 ? O7 Ba3 B3 81.69(13) . 2_646 ? O9 Ba3 B3 154.33(14) 1_455 2_646 ? O1 Ba3 B3 140.83(12) . 2_646 ? O5 Ba3 B3 126.69(12) 2_546 2_646 ? O10 Ba3 B3 106.55(12) 1_455 2_646 ? O6 Ba3 B3 24.53(12) 2_646 2_646 ? O3 Ba3 B3 94.99(12) . 2_646 ? F2 Ba3 O4 72.85(12) . 2_646 ? F2 Ba3 O4 105.48(12) 2_546 2_646 ? O5 Ba3 O4 86.66(9) . 2_646 ? O7 Ba3 O4 57.91(10) . 2_646 ? O9 Ba3 O4 177.85(11) 1_455 2_646 ? O1 Ba3 O4 121.16(9) . 2_646 ? O5 Ba3 O4 104.64(9) 2_546 2_646 ? O10 Ba3 O4 130.24(11) 1_455 2_646 ? O6 Ba3 O4 42.54(8) 2_646 2_646 ? O3 Ba3 O4 77.32(8) . 2_646 ? B3 Ba3 O4 23.84(11) 2_646 2_646 ? O7 B1 O10 113.6(5) . . ? O7 B1 O3 116.1(4) . . ? O10 B1 O3 103.8(4) . . ? O7 B1 O9 108.7(5) . . ? O10 B1 O9 108.3(4) . . ? O3 B1 O9 105.9(4) . . ? O7 B1 Ba3 52.3(2) . . ? O10 B1 Ba3 95.4(3) . . ? O3 B1 Ba3 75.1(2) . . ? O9 B1 Ba3 155.0(4) . . ? O7 B1 Ba1 130.3(3) . . ? O10 B1 Ba1 51.3(2) . . ? O3 B1 Ba1 52.6(3) . . ? O9 B1 Ba1 121.0(3) . . ? Ba3 B1 Ba1 80.00(13) . . ? O8 B2 O11 120.0(4) . . ? O8 B2 O2 118.6(5) . 1_655 ? O11 B2 O2 121.5(4) . 1_655 ? O8 B2 Ba1 84.6(3) . . ? O11 B2 Ba1 68.3(3) . . ? O2 B2 Ba1 117.6(3) 1_655 . ? O8 B2 Ba1 76.6(3) . 2_647 ? O11 B2 Ba1 137.1(3) . 2_647 ? O2 B2 Ba1 59.3(3) 1_655 2_647 ? Ba1 B2 Ba1 154.00(19) . 2_647 ? O9 B3 O4 121.7(5) 1_565 . ? O9 B3 O6 120.6(5) 1_565 . ? O4 B3 O6 117.7(5) . . ? O9 B3 Ba3 121.2(4) 1_565 2_656 ? O4 B3 Ba3 78.7(3) . 2_656 ? O6 B3 Ba3 71.1(3) . 2_656 ? O9 B3 Ba2 53.6(3) 1_565 1_665 ? O4 B3 Ba2 134.9(3) . 1_665 ? O6 B3 Ba2 83.7(3) . 1_665 ? Ba3 B3 Ba2 145.67(17) 2_656 1_665 ? O10 B4 O7 108.5(4) . 2_656 ? O10 B4 O5 106.3(4) . 1_655 ? O7 B4 O5 112.4(4) 2_656 1_655 ? O10 B4 O4 110.9(4) . 2_646 ? O7 B4 O4 108.6(4) 2_656 2_646 ? O5 B4 O4 110.1(4) 1_655 2_646 ? O10 B4 Ba1 53.4(2) . . ? O7 B4 Ba1 56.9(2) 2_656 . ? O5 B4 Ba1 136.6(3) 1_655 . ? O4 B4 Ba1 113.0(3) 2_646 . ? O10 B4 Ba3 105.8(3) . 2_656 ? O7 B4 Ba3 50.0(2) 2_656 2_656 ? O5 B4 Ba3 65.7(2) 1_655 2_656 ? O4 B4 Ba3 142.3(3) 2_646 2_656 ? Ba1 B4 Ba3 82.60(13) . 2_656 ? O10 B4 Ba1 90.9(3) . 2_646 ? O7 B4 Ba1 156.8(3) 2_656 2_646 ? O5 B4 Ba1 72.4(2) 1_655 2_646 ? O4 B4 Ba1 50.7(2) 2_646 2_646 ? Ba1 B4 Ba1 135.64(18) . 2_646 ? Ba3 B4 Ba1 137.70(16) 2_656 2_646 ? O1 B5 O5 115.2(5) . 2_546 ? O1 B5 O2 110.6(4) . 2_547 ? O5 B5 O2 108.5(4) 2_546 2_547 ? O1 B5 O6 110.1(4) . 1_445 ? O5 B5 O6 106.5(4) 2_546 1_445 ? O2 B5 O6 105.4(4) 2_547 1_445 ? O1 B5 Ba3 56.2(3) . . ? O5 B5 Ba3 68.7(3) 2_546 . ? O2 B5 Ba3 158.3(3) 2_547 . ? O6 B5 Ba3 95.8(3) 1_445 . ? O1 B5 Ba2 110.2(3) . 2_547 ? O5 B5 Ba2 134.5(4) 2_546 2_547 ? O2 B5 Ba2 49.8(2) 2_547 2_547 ? O6 B5 Ba2 58.5(2) 1_445 2_547 ? Ba3 B5 Ba2 147.06(18) . 2_547 ? O3 B6 O1 114.5(5) . . ? O3 B6 O11 111.6(4) . 2_647 ? O1 B6 O11 110.8(5) . 2_647 ? O3 B6 O8 106.3(5) . . ? O1 B6 O8 105.1(4) . . ? O11 B6 O8 108.1(4) 2_647 . ? O3 B6 Ba2 131.6(3) . . ? O1 B6 Ba2 51.4(2) . . ? O11 B6 Ba2 116.6(3) 2_647 . ? O8 B6 Ba2 54.3(2) . . ? O3 B6 Ba2 63.8(2) . 1_655 ? O1 B6 Ba2 159.6(4) . 1_655 ? O11 B6 Ba2 56.2(2) 2_647 1_655 ? O8 B6 Ba2 94.5(3) . 1_655 ? Ba2 B6 Ba2 146.2(2) . 1_655 ? Ba2 F1 Ba2 118.27(16) . 2_547 ? Ba2 F1 Ba1 117.88(19) . 2_647 ? Ba2 F1 Ba1 117.37(17) 2_547 2_647 ? Ba1 F2 Ba3 117.64(18) . . ? Ba1 F2 Ba3 117.76(19) . 2_556 ? Ba3 F2 Ba3 118.03(16) . 2_556 ? B5 O1 B6 122.9(4) . . ? B5 O1 Ba2 117.3(3) . . ? B6 O1 Ba2 104.4(3) . . ? B5 O1 Ba3 98.5(3) . . ? B6 O1 Ba3 109.3(3) . . ? Ba2 O1 Ba3 102.21(13) . . ? B2 O2 B5 119.8(4) 1_455 2_557 ? B2 O2 Ba2 114.4(3) 1_455 . ? B5 O2 Ba2 105.3(2) 2_557 . ? B2 O2 Ba1 97.2(3) 1_455 2_547 ? B5 O2 Ba1 109.4(3) 2_557 2_547 ? Ba2 O2 Ba1 110.37(13) . 2_547 ? B6 O3 B1 133.1(5) . . ? B6 O3 Ba1 123.5(3) . . ? B1 O3 Ba1 101.8(3) . . ? B6 O3 Ba2 91.6(3) . 1_655 ? B1 O3 Ba2 94.1(3) . 1_655 ? Ba1 O3 Ba2 97.11(12) . 1_655 ? B6 O3 Ba3 88.3(3) . . ? B1 O3 Ba3 79.0(3) . . ? Ba1 O3 Ba3 90.98(11) . . ? Ba2 O3 Ba3 170.32(18) 1_655 . ? B3 O4 B4 123.6(4) . 2_656 ? B3 O4 Ba1 131.9(3) . . ? B4 O4 Ba1 103.9(3) 2_656 . ? B3 O4 Ba3 77.4(3) . 2_656 ? B4 O4 Ba3 110.6(3) 2_656 2_656 ? Ba1 O4 Ba3 93.81(12) . 2_656 ? B5 O5 B4 132.4(4) 2_556 1_455 ? B5 O5 Ba3 114.3(3) 2_556 . ? B4 O5 Ba3 113.3(3) 1_455 . ? B5 O5 Ba3 85.8(3) 2_556 2_556 ? B4 O5 Ba3 88.7(3) 1_455 2_556 ? Ba3 O5 Ba3 97.11(9) . 2_556 ? B5 O5 Ba1 95.7(3) 2_556 2_546 ? B4 O5 Ba1 82.4(2) 1_455 2_546 ? Ba3 O5 Ba1 91.91(11) . 2_546 ? Ba3 O5 Ba1 169.33(11) 2_556 2_546 ? B3 O6 B5 127.1(5) . 1_665 ? B3 O6 Ba2 127.8(3) . 2_657 ? B5 O6 Ba2 95.7(3) 1_665 2_657 ? B3 O6 Ba3 84.4(3) . 2_656 ? B5 O6 Ba3 91.7(3) 1_665 2_656 ? Ba2 O6 Ba3 127.35(16) 2_657 2_656 ? B1 O7 B4 124.6(4) . 2_646 ? B1 O7 Ba3 102.8(3) . . ? B4 O7 Ba3 105.5(2) 2_646 . ? B1 O7 Ba1 118.4(3) . 2_646 ? B4 O7 Ba1 96.9(3) 2_646 2_646 ? Ba3 O7 Ba1 107.40(12) . 2_646 ? B2 O8 B6 127.0(4) . . ? B2 O8 Ba2 133.1(3) . . ? B6 O8 Ba2 99.5(3) . . ? B3 O9 B1 120.3(5) 1_545 . ? B3 O9 Ba3 113.6(3) 1_545 1_655 ? B1 O9 Ba3 107.3(3) . 1_655 ? B3 O9 Ba2 103.1(4) 1_545 1_655 ? B1 O9 Ba2 107.2(3) . 1_655 ? Ba3 O9 Ba2 103.81(13) 1_655 1_655 ? B4 O10 B1 140.8(4) . . ? B4 O10 Ba1 101.2(3) . . ? B1 O10 Ba1 103.9(3) . . ? B4 O10 Ba3 93.5(3) . 1_655 ? B1 O10 Ba3 91.6(3) . 1_655 ? Ba1 O10 Ba3 132.02(14) . 1_655 ? B2 O11 B6 123.1(4) . 2_657 ? B2 O11 Ba2 133.2(3) . 2_557 ? B6 O11 Ba2 98.0(3) 2_657 2_557 ? B2 O11 Ba1 87.8(3) . . ? B6 O11 Ba1 106.8(3) 2_657 . ? Ba2 O11 Ba1 101.95(11) 2_557 . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.58 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.217 _refine_diff_density_min -2.063 _refine_diff_density_rms 0.241