# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Songjie Chen' 'Shi-Lie Pan' 'Wenwu Zhao' 'Hongwei Yu' 'Hongping Wu' 'Zhihua Yang' 'Yun Yang' _publ_contact_author_name 'Shi-Lie Pan' _publ_contact_author_email slpan@ms.xjb.ac.cn data_K2SrVB5O12 _database_code_depnum_ccdc_archive 'CCDC 872011' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'B5 K2 O12 Sr V' _chemical_formula_weight 462.81 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 '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 6.618(3) _cell_length_b 8.378(4) _cell_length_c 9.974(5) _cell_angle_alpha 90.00 _cell_angle_beta 99.789(6) _cell_angle_gamma 90.00 _cell_volume 545.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 716 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 24.36 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.820 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 440 _exptl_absorpt_coefficient_mu 6.578 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4656 _exptl_absorpt_correction_T_max 0.7455 _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 2715 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.1117 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1867 _reflns_number_gt 1503 _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^)+(0.0000P)^2^+0.0000P] 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 0.0037(13) _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 0.061(12) _refine_ls_number_reflns 1867 _refine_ls_number_parameters 186 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0616 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0877 _refine_ls_wR_factor_gt 0.0807 _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_restrained_S_all 0.889 _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 Sr1 Sr 0.92852(11) 1.31108(10) 0.97271(8) 0.0176(2) Uani 1 1 d . . . V1 V 0.8393(2) 1.0990(2) 0.69287(17) 0.0200(4) Uani 1 1 d . . . K1 K 0.6021(3) 0.8425(3) 0.4032(2) 0.0317(7) Uani 1 1 d . . . K2 K 0.3323(3) 0.9291(3) 0.7406(3) 0.0457(8) Uani 1 1 d . . . B1 B 0.8429(14) 1.0659(12) 1.2009(11) 0.014(2) Uani 1 1 d . . . B2 B 0.6209(15) 0.8563(12) 1.0702(12) 0.017(3) Uani 1 1 d . . . B3 B 0.4796(14) 1.1222(12) 1.0951(11) 0.016(2) Uani 1 1 d . . . B4 B 0.7788(16) 0.6192(14) 0.7434(10) 0.020(3) Uani 1 1 d . . . B5 B 1.0232(15) 1.1055(14) 0.4368(11) 0.017(2) Uiso 1 1 d . . . O1 O 0.9533(10) 1.0178(9) 0.8421(7) 0.0244(18) Uani 1 1 d . . . O2 O 1.0462(9) 1.0985(9) 1.1631(6) 0.0185(15) Uani 1 1 d . . . O3 O 0.7919(8) 0.6219(8) 0.6052(6) 0.0221(16) Uani 1 1 d . . . O4 O 1.0282(8) 1.1015(9) 0.5743(6) 0.0249(16) Uani 1 1 d . . . O5 O 0.7691(9) 1.2825(9) 0.7281(6) 0.0318(18) Uani 1 1 d . . . O6 O 0.8497(8) 1.0923(8) 0.3473(6) 0.0184(14) Uani 1 1 d . . . O7 O 0.6949(8) 1.1678(7) 1.1156(6) 0.0125(14) Uani 1 1 d . . . O8 O 0.6326(10) 1.0038(9) 0.6248(7) 0.039(2) Uani 1 1 d . . . O9 O 0.7913(8) 0.8989(7) 1.1670(6) 0.0153(14) Uani 1 1 d . . . O10 O 0.4538(8) 0.9520(7) 1.0424(6) 0.0171(15) Uani 1 1 d . . . O11 O 0.5913(8) 0.6342(7) 0.7753(6) 0.0202(16) Uani 1 1 d . . . O12 O 0.6459(9) 0.7166(8) 1.0096(7) 0.0224(17) 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 Sr1 0.0189(4) 0.0203(5) 0.0136(5) 0.0004(5) 0.0032(3) -0.0018(5) V1 0.0212(9) 0.0244(10) 0.0147(11) 0.0014(9) 0.0038(7) -0.0008(8) K1 0.0328(12) 0.0396(18) 0.0211(14) 0.0009(11) 0.0002(9) -0.0070(11) K2 0.0306(13) 0.0513(18) 0.057(2) 0.0306(15) 0.0134(12) 0.0060(12) B1 0.013(5) 0.014(6) 0.016(6) 0.005(5) 0.006(4) 0.005(4) B2 0.018(5) 0.016(7) 0.017(7) 0.004(5) -0.001(4) -0.006(4) B3 0.012(5) 0.012(6) 0.024(7) -0.009(5) 0.004(4) 0.002(4) B4 0.025(6) 0.026(7) 0.006(6) -0.001(5) -0.005(4) -0.001(5) O1 0.027(4) 0.031(4) 0.014(4) 0.006(4) -0.002(3) 0.006(3) O2 0.022(4) 0.024(4) 0.009(4) -0.005(3) 0.003(3) -0.003(3) O3 0.017(3) 0.038(4) 0.010(4) 0.010(3) -0.002(3) 0.002(3) O4 0.025(4) 0.033(4) 0.017(4) 0.004(4) 0.006(3) -0.004(3) O5 0.037(4) 0.037(5) 0.019(4) 0.004(4) -0.003(3) 0.011(3) O6 0.019(3) 0.023(4) 0.014(4) -0.002(3) 0.005(2) -0.001(3) O7 0.014(3) 0.019(4) 0.006(4) 0.004(3) 0.005(2) 0.002(3) O8 0.039(5) 0.051(5) 0.027(5) 0.000(4) 0.009(3) -0.016(4) O9 0.015(3) 0.013(3) 0.016(4) -0.002(3) -0.004(3) -0.002(3) O10 0.010(3) 0.013(4) 0.027(4) -0.005(3) 0.000(3) 0.001(3) O11 0.019(3) 0.024(4) 0.019(4) 0.003(3) 0.005(3) 0.002(3) O12 0.023(4) 0.021(4) 0.021(4) -0.006(3) -0.002(3) 0.004(3) _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 Sr1 O5 2.499(6) . ? Sr1 O1 2.556(7) 2_757 ? Sr1 O7 2.571(6) . ? Sr1 O9 2.607(6) 2_757 ? Sr1 O2 2.623(7) . ? Sr1 O10 2.773(6) 2_657 ? Sr1 O2 2.782(7) 2_757 ? Sr1 O1 2.799(7) . ? Sr1 O12 2.902(6) 2_757 ? Sr1 B2 3.107(11) 2_757 ? Sr1 B1 3.277(10) 2_757 ? V1 O8 1.629(7) . ? V1 O5 1.661(8) . ? V1 O1 1.692(7) . ? V1 O4 1.861(6) . ? K1 O8 2.569(8) . ? K1 O5 2.629(6) 2_646 ? K1 O6 2.772(6) . ? K1 O3 2.862(6) . ? K1 O9 2.888(7) 1_554 ? K1 O4 3.151(7) 2_746 ? K1 O11 3.163(7) 2_656 ? K1 O8 3.224(8) 2_646 ? K1 B2 3.346(12) 1_554 ? K1 B1 3.347(10) 1_554 ? K1 B5 3.361(11) 2_746 ? K2 O8 2.541(8) . ? K2 O7 2.639(6) 2_647 ? K2 O4 2.785(7) 1_455 ? K2 O1 2.955(7) 1_455 ? K2 O10 2.986(7) . ? K2 O11 2.993(7) . ? K2 O6 3.134(7) 2_646 ? K2 B3 3.186(11) 2_647 ? K2 B1 3.342(10) 2_647 ? B1 O7 1.459(11) . ? B1 O9 1.466(12) . ? B1 O6 1.469(11) 1_556 ? B1 O2 1.483(11) . ? B1 Sr1 3.277(10) 2_747 ? B1 K2 3.342(10) 2_657 ? B1 K1 3.347(10) 1_556 ? B2 O12 1.340(12) . ? B2 O10 1.356(11) . ? B2 O9 1.401(11) . ? B2 Sr1 3.107(11) 2_747 ? B2 K1 3.346(12) 1_556 ? B3 O11 1.452(12) 2_657 ? B3 O12 1.453(12) 2_657 ? B3 O7 1.456(11) . ? B3 O10 1.519(11) . ? B3 K2 3.186(11) 2_657 ? B4 O11 1.338(12) . ? B4 O2 1.369(11) 2_747 ? B4 O3 1.396(12) . ? B5 O6 1.334(11) . ? B5 O3 1.366(11) 2_756 ? B5 O4 1.367(11) . ? B5 K1 3.361(11) 2_756 ? O1 Sr1 2.556(7) 2_747 ? O1 K2 2.955(7) 1_655 ? O2 B4 1.369(11) 2_757 ? O2 Sr1 2.782(7) 2_747 ? O3 B5 1.366(11) 2_746 ? O4 K2 2.785(7) 1_655 ? O4 K1 3.151(7) 2_756 ? O5 K1 2.629(6) 2_656 ? O6 B1 1.469(11) 1_554 ? O6 K2 3.134(7) 2_656 ? O7 K2 2.639(6) 2_657 ? O8 K1 3.224(8) 2_656 ? O9 Sr1 2.607(6) 2_747 ? O9 K1 2.888(7) 1_556 ? O10 Sr1 2.773(6) 2_647 ? O11 B3 1.452(12) 2_647 ? O11 K1 3.163(7) 2_646 ? O12 B3 1.453(12) 2_647 ? O12 Sr1 2.902(6) 2_747 ? 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 O5 Sr1 O1 142.8(2) . 2_757 ? O5 Sr1 O7 107.6(2) . . ? O1 Sr1 O7 93.1(2) 2_757 . ? O5 Sr1 O9 74.08(19) . 2_757 ? O1 Sr1 O9 92.1(2) 2_757 2_757 ? O7 Sr1 O9 167.71(17) . 2_757 ? O5 Sr1 O2 131.7(2) . . ? O1 Sr1 O2 85.42(17) 2_757 . ? O7 Sr1 O2 54.15(17) . . ? O9 Sr1 O2 115.32(17) 2_757 . ? O5 Sr1 O10 76.0(2) . 2_657 ? O1 Sr1 O10 85.1(2) 2_757 2_657 ? O7 Sr1 O10 66.40(17) . 2_657 ? O9 Sr1 O10 125.18(18) 2_757 2_657 ? O2 Sr1 O10 118.96(19) . 2_657 ? O5 Sr1 O2 70.0(2) . 2_757 ? O1 Sr1 O2 74.3(2) 2_757 2_757 ? O7 Sr1 O2 139.96(18) . 2_757 ? O9 Sr1 O2 52.30(18) 2_757 2_757 ? O2 Sr1 O2 154.84(15) . 2_757 ? O10 Sr1 O2 74.63(18) 2_657 2_757 ? O5 Sr1 O1 60.7(2) . . ? O1 Sr1 O1 153.68(14) 2_757 . ? O7 Sr1 O1 86.4(2) . . ? O9 Sr1 O1 84.00(19) 2_757 . ? O2 Sr1 O1 73.0(2) . . ? O10 Sr1 O1 118.27(18) 2_657 . ? O2 Sr1 O1 121.34(16) 2_757 . ? O5 Sr1 O12 106.1(2) . 2_757 ? O1 Sr1 O12 88.1(2) 2_757 2_757 ? O7 Sr1 O12 120.52(17) . 2_757 ? O9 Sr1 O12 48.58(17) 2_757 2_757 ? O2 Sr1 O12 66.74(18) . 2_757 ? O10 Sr1 O12 170.63(17) 2_657 2_757 ? O2 Sr1 O12 97.33(18) 2_757 2_757 ? O1 Sr1 O12 69.87(19) . 2_757 ? O5 Sr1 B2 97.6(3) . 2_757 ? O1 Sr1 B2 80.4(3) 2_757 2_757 ? O7 Sr1 B2 144.6(2) . 2_757 ? O9 Sr1 B2 26.6(2) 2_757 2_757 ? O2 Sr1 B2 90.5(2) . 2_757 ? O10 Sr1 B2 146.0(2) 2_657 2_757 ? O2 Sr1 B2 71.9(2) 2_757 2_757 ? O1 Sr1 B2 84.8(2) . 2_757 ? O12 Sr1 B2 25.5(2) 2_757 2_757 ? O5 Sr1 B1 72.7(2) . 2_757 ? O1 Sr1 B1 80.1(2) 2_757 2_757 ? O7 Sr1 B1 166.5(2) . 2_757 ? O9 Sr1 B1 25.8(2) 2_757 2_757 ? O2 Sr1 B1 135.9(2) . 2_757 ? O10 Sr1 B1 101.1(2) 2_657 2_757 ? O2 Sr1 B1 26.8(2) 2_757 2_757 ? O1 Sr1 B1 104.9(2) . 2_757 ? O12 Sr1 B1 71.3(2) 2_757 2_757 ? B2 Sr1 B1 46.2(3) 2_757 2_757 ? O5 Sr1 K2 127.03(16) . 2_657 ? O1 Sr1 K2 52.33(16) 2_757 2_657 ? O7 Sr1 K2 45.25(14) . 2_657 ? O9 Sr1 K2 143.30(14) 2_757 2_657 ? O2 Sr1 K2 75.12(15) . 2_657 ? O10 Sr1 K2 52.38(13) 2_657 2_657 ? O2 Sr1 K2 102.63(15) 2_757 2_657 ? O1 Sr1 K2 131.55(15) . 2_657 ? O12 Sr1 K2 126.78(14) 2_757 2_657 ? B2 Sr1 K2 131.0(2) 2_757 2_657 ? B1 Sr1 K2 123.37(18) 2_757 2_657 ? O8 V1 O5 107.2(4) . . ? O8 V1 O1 112.8(4) . . ? O5 V1 O1 106.5(3) . . ? O8 V1 O4 110.4(3) . . ? O5 V1 O4 111.5(3) . . ? O1 V1 O4 108.4(3) . . ? O8 V1 K2 123.5(3) . 1_655 ? O5 V1 K2 129.2(2) . 1_655 ? O1 V1 K2 56.9(2) . 1_655 ? O4 V1 K2 51.9(2) . 1_655 ? O8 V1 K1 64.9(3) . 2_656 ? O5 V1 K1 43.9(2) . 2_656 ? O1 V1 K1 133.6(2) . 2_656 ? O4 V1 K1 115.6(2) . 2_656 ? K2 V1 K1 165.63(8) 1_655 2_656 ? O8 K1 O5 117.3(2) . 2_646 ? O8 K1 O6 79.3(2) . . ? O5 K1 O6 125.3(2) 2_646 . ? O8 K1 O3 76.9(2) . . ? O5 K1 O3 119.2(2) 2_646 . ? O6 K1 O3 115.17(17) . . ? O8 K1 O9 129.4(2) . 1_554 ? O5 K1 O9 97.07(19) 2_646 1_554 ? O6 K1 O9 50.18(17) . 1_554 ? O3 K1 O9 118.70(18) . 1_554 ? O8 K1 O4 109.2(2) . 2_746 ? O5 K1 O4 124.2(2) 2_646 2_746 ? O6 K1 O4 91.12(19) . 2_746 ? O3 K1 O4 45.06(17) . 2_746 ? O9 K1 O4 73.95(17) 1_554 2_746 ? O8 K1 O11 92.5(2) . 2_656 ? O5 K1 O11 67.2(2) 2_646 2_656 ? O6 K1 O11 60.01(16) . 2_656 ? O3 K1 O11 169.18(19) . 2_656 ? O9 K1 O11 66.73(16) 1_554 2_656 ? O4 K1 O11 140.37(17) 2_746 2_656 ? O8 K1 O8 120.23(15) . 2_646 ? O5 K1 O8 52.6(2) 2_646 2_646 ? O6 K1 O8 160.0(2) . 2_646 ? O3 K1 O8 68.89(19) . 2_646 ? O9 K1 O8 110.03(18) 1_554 2_646 ? O4 K1 O8 78.40(19) 2_746 2_646 ? O11 K1 O8 119.23(17) 2_656 2_646 ? O8 K1 B2 145.6(3) . 1_554 ? O5 K1 B2 72.6(2) 2_646 1_554 ? O6 K1 B2 69.6(2) . 1_554 ? O3 K1 B2 129.4(2) . 1_554 ? O9 K1 B2 24.59(19) 1_554 1_554 ? O4 K1 B2 86.2(2) 2_746 1_554 ? O11 K1 B2 59.6(2) 2_656 1_554 ? O8 K1 B2 92.5(2) 2_646 1_554 ? O8 K1 B1 104.4(3) . 1_554 ? O5 K1 B1 107.9(2) 2_646 1_554 ? O6 K1 B1 25.6(2) . 1_554 ? O3 K1 B1 126.0(2) . 1_554 ? O9 K1 B1 25.9(2) 1_554 1_554 ? O4 K1 B1 87.6(2) 2_746 1_554 ? O11 K1 B1 54.4(2) 2_656 1_554 ? O8 K1 B1 135.4(2) 2_646 1_554 ? B2 K1 B1 44.0(2) 1_554 1_554 ? O8 K1 B5 87.6(3) . 2_746 ? O5 K1 B5 132.5(3) 2_646 2_746 ? O6 K1 B5 97.3(2) . 2_746 ? O3 K1 B5 23.7(2) . 2_746 ? O9 K1 B5 95.5(2) 1_554 2_746 ? O4 K1 B5 24.0(2) 2_746 2_746 ? O11 K1 B5 156.8(2) 2_656 2_746 ? O8 K1 B5 80.0(2) 2_646 2_746 ? B2 K1 B5 110.0(3) 1_554 2_746 ? B1 K1 B5 103.2(2) 1_554 2_746 ? O8 K1 B5 69.2(2) . . ? O5 K1 B5 145.5(3) 2_646 . ? O6 K1 B5 20.3(2) . . ? O3 K1 B5 95.3(2) . . ? O9 K1 B5 62.0(2) 1_554 . ? O4 K1 B5 78.6(2) 2_746 . ? O11 K1 B5 78.9(2) 2_656 . ? O8 K1 B5 156.9(2) 2_646 . ? B2 K1 B5 84.9(2) 1_554 . ? B1 K1 B5 42.1(2) 1_554 . ? B5 K1 B5 79.42(10) 2_746 . ? O8 K2 O7 125.6(2) . 2_647 ? O8 K2 O4 98.2(2) . 1_455 ? O7 K2 O4 130.1(2) 2_647 1_455 ? O8 K2 O1 150.3(2) . 1_455 ? O7 K2 O1 83.23(19) 2_647 1_455 ? O4 K2 O1 60.24(18) 1_455 1_455 ? O8 K2 O10 110.2(2) . . ? O7 K2 O10 62.44(17) 2_647 . ? O4 K2 O10 127.6(2) 1_455 . ? O1 K2 O10 74.78(18) 1_455 . ? O8 K2 O11 77.2(2) . . ? O7 K2 O11 48.97(17) 2_647 . ? O4 K2 O11 147.0(2) 1_455 . ? O1 K2 O11 132.14(19) 1_455 . ? O10 K2 O11 83.45(16) . . ? O8 K2 O6 112.8(2) . 2_646 ? O7 K2 O6 49.23(17) 2_647 2_646 ? O4 K2 O6 95.51(19) 1_455 2_646 ? O1 K2 O6 90.80(18) 1_455 2_646 ? O10 K2 O6 111.38(17) . 2_646 ? O11 K2 O6 58.31(16) . 2_646 ? O8 K2 B3 99.5(3) . 2_647 ? O7 K2 B3 26.9(2) 2_647 2_647 ? O4 K2 B3 154.8(2) 1_455 2_647 ? O1 K2 B3 107.9(2) 1_455 2_647 ? O10 K2 B3 61.2(2) . 2_647 ? O11 K2 B3 27.0(2) . 2_647 ? O6 K2 B3 61.0(2) 2_646 2_647 ? O8 K2 B1 128.7(3) . 2_647 ? O7 K2 B1 24.9(2) 2_647 2_647 ? O4 K2 B1 109.8(2) 1_455 2_647 ? O1 K2 B1 80.2(2) 1_455 2_647 ? O10 K2 B1 85.7(2) . 2_647 ? O11 K2 B1 55.8(2) . 2_647 ? O6 K2 B1 25.97(19) 2_646 2_647 ? B3 K2 B1 45.0(2) 2_647 2_647 ? O8 K2 V1 128.16(19) . 1_455 ? O7 K2 V1 105.17(14) 2_647 1_455 ? O4 K2 V1 31.72(13) 1_455 1_455 ? O1 K2 V1 28.67(13) 1_455 1_455 ? O10 K2 V1 101.24(13) . 1_455 ? O11 K2 V1 148.16(15) . 1_455 ? O6 K2 V1 91.31(12) 2_646 1_455 ? B3 K2 V1 131.95(19) 2_647 1_455 ? B1 K2 V1 92.91(18) 2_647 1_455 ? O8 K2 Sr1 156.47(18) . 2_647 ? O7 K2 Sr1 43.77(13) 2_647 2_647 ? O4 K2 Sr1 102.29(14) 1_455 2_647 ? O1 K2 Sr1 43.20(13) 1_455 2_647 ? O10 K2 Sr1 47.34(12) . 2_647 ? O11 K2 Sr1 91.34(13) . 2_647 ? O6 K2 Sr1 76.64(12) 2_646 2_647 ? B3 K2 Sr1 65.3(2) 2_647 2_647 ? B1 K2 Sr1 53.37(17) 2_647 2_647 ? V1 K2 Sr1 70.74(6) 1_455 2_647 ? O8 K2 K1 57.02(18) . 2_656 ? O7 K2 K1 169.45(16) 2_647 2_656 ? O4 K2 K1 54.55(14) 1_455 2_656 ? O1 K2 K1 93.32(16) 1_455 2_656 ? O10 K2 K1 107.05(15) . 2_656 ? O11 K2 K1 134.08(14) . 2_656 ? O6 K2 K1 141.06(14) 2_646 2_656 ? B3 K2 K1 150.41(19) 2_647 2_656 ? B1 K2 K1 163.81(19) 2_647 2_656 ? V1 K2 K1 75.10(7) 1_455 2_656 ? Sr1 K2 K1 129.07(9) 2_647 2_656 ? O7 B1 O9 108.5(7) . . ? O7 B1 O6 113.3(7) . 1_556 ? O9 B1 O6 109.8(7) . 1_556 ? O7 B1 O2 107.0(7) . . ? O9 B1 O2 107.6(7) . . ? O6 B1 O2 110.4(7) 1_556 . ? O7 B1 Sr1 113.4(6) . 2_747 ? O9 B1 Sr1 50.7(4) . 2_747 ? O6 B1 Sr1 133.2(5) 1_556 2_747 ? O2 B1 Sr1 57.7(4) . 2_747 ? O7 B1 K2 49.5(4) . 2_657 ? O9 B1 K2 146.6(5) . 2_657 ? O6 B1 K2 69.1(4) 1_556 2_657 ? O2 B1 K2 103.5(6) . 2_657 ? Sr1 B1 K2 152.9(3) 2_747 2_657 ? O7 B1 K1 109.7(5) . 1_556 ? O9 B1 K1 59.3(4) . 1_556 ? O6 B1 K1 54.7(4) 1_556 1_556 ? O2 B1 K1 143.3(6) . 1_556 ? Sr1 B1 K1 105.3(3) 2_747 1_556 ? K2 B1 K1 100.9(3) 2_657 1_556 ? O12 B2 O10 125.7(9) . . ? O12 B2 O9 112.7(8) . . ? O10 B2 O9 121.6(9) . . ? O12 B2 Sr1 68.7(5) . 2_747 ? O10 B2 Sr1 144.3(7) . 2_747 ? O9 B2 Sr1 56.4(4) . 2_747 ? O12 B2 K1 116.5(6) . 1_556 ? O10 B2 K1 93.3(6) . 1_556 ? O9 B2 K1 59.1(5) . 1_556 ? Sr1 B2 K1 109.3(3) 2_747 1_556 ? O11 B3 O12 111.7(8) 2_657 2_657 ? O11 B3 O7 108.3(7) 2_657 . ? O12 B3 O7 112.6(8) 2_657 . ? O11 B3 O10 109.8(8) 2_657 . ? O12 B3 O10 104.2(7) 2_657 . ? O7 B3 O10 110.2(7) . . ? O11 B3 K2 69.1(4) 2_657 2_657 ? O12 B3 K2 93.2(5) 2_657 2_657 ? O7 B3 K2 55.1(4) . 2_657 ? O10 B3 K2 161.2(6) . 2_657 ? O11 B4 O2 124.1(9) . 2_747 ? O11 B4 O3 116.7(8) . . ? O2 B4 O3 119.2(9) 2_747 . ? O11 B4 K1 62.5(5) . 2_646 ? O2 B4 K1 131.1(7) 2_747 2_646 ? O3 B4 K1 76.3(5) . 2_646 ? O6 B5 O3 121.2(9) . 2_756 ? O6 B5 O4 122.7(8) . . ? O3 B5 O4 116.1(7) 2_756 . ? O6 B5 K1 148.1(7) . 2_756 ? O3 B5 K1 57.2(5) 2_756 2_756 ? O4 B5 K1 69.4(5) . 2_756 ? O6 B5 K1 46.2(5) . . ? O3 B5 K1 140.3(7) 2_756 . ? O4 B5 K1 87.9(6) . . ? K1 B5 K1 157.3(3) 2_756 . ? V1 O1 Sr1 160.7(4) . 2_747 ? V1 O1 Sr1 90.2(3) . . ? Sr1 O1 Sr1 107.1(2) 2_747 . ? V1 O1 K2 94.4(3) . 1_655 ? Sr1 O1 K2 84.47(19) 2_747 1_655 ? Sr1 O1 K2 120.0(2) . 1_655 ? B4 O2 B1 123.3(8) 2_757 . ? B4 O2 Sr1 121.3(7) 2_757 . ? B1 O2 Sr1 98.0(5) . . ? B4 O2 Sr1 109.1(6) 2_757 2_747 ? B1 O2 Sr1 95.5(5) . 2_747 ? Sr1 O2 Sr1 105.7(2) . 2_747 ? B5 O3 B4 120.7(7) 2_746 . ? B5 O3 K1 99.1(6) 2_746 . ? B4 O3 K1 127.8(6) . . ? B5 O4 V1 137.2(5) . . ? B5 O4 K2 120.1(5) . 1_655 ? V1 O4 K2 96.4(3) . 1_655 ? B5 O4 K1 86.7(6) . 2_756 ? V1 O4 K1 124.0(3) . 2_756 ? K2 O4 K1 79.41(15) 1_655 2_756 ? V1 O5 Sr1 102.0(3) . . ? V1 O5 K1 110.1(3) . 2_656 ? Sr1 O5 K1 132.2(3) . 2_656 ? B5 O6 B1 123.7(7) . 1_554 ? B5 O6 K1 113.5(6) . . ? B1 O6 K1 99.6(5) 1_554 . ? B5 O6 K2 111.0(6) . 2_656 ? B1 O6 K2 85.0(5) 1_554 2_656 ? K1 O6 K2 121.57(19) . 2_656 ? B3 O7 B1 118.2(7) . . ? B3 O7 Sr1 135.3(5) . . ? B1 O7 Sr1 100.9(5) . . ? B3 O7 K2 98.0(5) . 2_657 ? B1 O7 K2 105.6(5) . 2_657 ? Sr1 O7 K2 90.98(19) . 2_657 ? V1 O8 K2 126.7(4) . . ? V1 O8 K1 123.6(4) . . ? K2 O8 K1 108.0(3) . . ? V1 O8 K1 87.9(3) . 2_656 ? K2 O8 K1 81.6(2) . 2_656 ? K1 O8 K1 115.0(2) . 2_656 ? B2 O9 B1 122.1(7) . . ? B2 O9 Sr1 97.0(6) . 2_747 ? B1 O9 Sr1 103.5(5) . 2_747 ? B2 O9 K1 96.3(5) . 1_556 ? B1 O9 K1 94.8(5) . 1_556 ? Sr1 O9 K1 146.7(2) 2_747 1_556 ? B2 O10 B3 116.4(7) . . ? B2 O10 Sr1 117.7(5) . 2_647 ? B3 O10 Sr1 117.8(4) . 2_647 ? B2 O10 K2 103.8(6) . . ? B3 O10 K2 113.8(5) . . ? Sr1 O10 K2 80.28(15) 2_647 . ? B4 O11 B3 131.2(7) . 2_647 ? B4 O11 K2 125.9(6) . . ? B3 O11 K2 84.0(5) 2_647 . ? B4 O11 K1 95.5(6) . 2_646 ? B3 O11 K1 106.6(5) 2_647 2_646 ? K2 O11 K1 113.80(18) . 2_646 ? B2 O12 B3 134.4(8) . 2_647 ? B2 O12 Sr1 85.9(5) . 2_747 ? B3 O12 Sr1 128.5(6) 2_647 2_747 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.631 _refine_diff_density_min -0.828 _refine_diff_density_rms 0.141