data_pveat _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H3.50 B5.50 Ca0 O11 Sr' _chemical_formula_weight 326.60 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' 'H' 'H' 0.0000 0.0000 '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' 'Ca' 'Ca' 0.2262 0.3064 '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.7127(10) _cell_length_b 20.740(4) _cell_length_c 6.6276(10) _cell_angle_alpha 90.00 _cell_angle_beta 119.21(3) _cell_angle_gamma 90.00 _cell_volume 805.4(2) _cell_formula_units_Z 4 _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 2.694 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 628 _exptl_absorpt_coefficient_mu 6.753 _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_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9420 _diffrn_reflns_av_R_equivalents 0.0141 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 30.00 _reflns_number_total 4726 _reflns_number_gt 4600 _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^)+(0.0471P)^2^+0.0387P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.006(3) _refine_ls_number_reflns 4726 _refine_ls_number_parameters 346 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0250 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.0602 _refine_ls_wR_factor_gt 0.0595 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.005 _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 0.37767(3) 0.735704(9) 0.18596(4) 0.01213(7) Uani 0.967(2) 1 d P . . Sr2 Sr 0.92811(4) 0.348527(11) 0.48201(4) 0.01199(7) Uani 0.8906(19) 1 d P . . B1 B 0.3912(4) 0.88505(15) 0.1924(4) 0.0104(5) Uani 1 1 d . . . B2 B 0.3402(4) 0.36319(12) 0.3809(4) 0.0120(4) Uani 1 1 d . . . B3 B 0.1906(5) 0.98754(14) 0.1080(6) 0.0182(5) Uani 1 1 d . . . B4 B 0.9707(4) 0.88617(12) 0.0120(4) 0.0109(4) Uani 1 1 d . . . B5 B 0.4264(4) 0.36884(12) 0.0670(4) 0.0120(4) Uani 1 1 d . . . B6 B 0.5243(4) 0.20401(13) 0.3087(4) 0.0118(4) Uani 1 1 d . . . B7 B 0.7875(4) 0.72908(12) 0.0843(4) 0.0116(4) Uani 1 1 d . . . B8 B 0.1268(4) 0.22364(12) 0.2291(4) 0.0127(5) Uani 1 1 d . . . B9 B 0.0537(4) 0.70695(15) 0.5105(4) 0.0110(5) Uani 1 1 d . . . B10 B 0.4123(6) 0.58161(16) 0.1770(5) 0.0203(6) Uani 1 1 d . . . B11 B 0.7550(5) 0.10360(14) 0.4056(5) 0.0158(5) Uani 1 1 d . . . O1 O 0.0458(3) 0.63737(9) 0.4946(3) 0.0158(4) Uani 1 1 d . . . O2 O 0.7372(2) 0.23382(10) 0.4728(3) 0.0122(3) Uani 1 1 d . . . O3 O 0.8540(2) 0.73725(10) 0.3124(3) 0.0126(3) Uani 1 1 d . . . O4 O 0.5960(3) 0.85745(9) 0.3919(3) 0.0134(3) Uani 1 1 d . . . O5 O 0.4980(3) 0.36890(9) 0.3043(3) 0.0141(3) Uani 1 1 d . . . O6 O 0.9541(3) 0.22933(9) 0.2784(3) 0.0137(3) Uani 1 1 d . . . O7 O 0.4402(3) 0.22892(10) 0.0715(3) 0.0147(3) Uani 1 1 d . . . O8 O 0.3938(3) 0.95580(10) 0.2068(3) 0.0166(4) Uani 1 1 d . . . O9 O 0.5997(3) 0.36352(9) 0.0180(3) 0.0144(3) Uani 1 1 d . . . O10 O 0.3528(3) 0.21929(8) 0.3832(3) 0.0134(3) Uani 1 1 d . . . O11 O 0.7996(3) 0.87110(9) 0.0881(3) 0.0142(3) Uani 1 1 d . . . O12 O 0.9444(3) 0.72414(10) 0.0081(3) 0.0149(4) Uani 1 1 d . . . O13 O 0.1139(3) 0.36063(9) 0.2256(3) 0.0139(3) Uani 1 1 d . . . OH14 O 0.5950(4) 0.62125(10) 0.2592(4) 0.0249(4) Uani 1 1 d . . . O15 O 0.1849(3) 0.85711(9) 0.1781(3) 0.0114(3) Uani 1 1 d . . . OH16 O 0.1795(4) 0.05382(11) 0.1027(5) 0.0353(6) Uani 1 1 d . . . O17 O 0.9858(3) 0.95627(9) 0.0020(3) 0.0169(4) Uani 1 1 d . . . OH18 O 0.2154(4) 0.61552(11) 0.0865(5) 0.0320(5) Uani 1 1 d . . . OH19 O 0.7708(3) 0.03803(10) 0.4098(4) 0.0318(5) Uani 1 1 d . . . OW20 O 0.8608(4) 0.46388(12) 0.4487(5) 0.0378(6) Uani 1 1 d . . . O21 O 0.5472(3) 0.13335(9) 0.3049(3) 0.0168(4) Uani 1 1 d . . . OH22 O 0.4278(4) 0.51644(11) 0.1884(5) 0.0362(6) Uani 1 1 d . . . H14 H 0.738(10) 0.607(3) 0.334(9) 0.062(15) Uiso 1 1 d . . . H16 H 0.288(8) 0.070(2) 0.150(7) 0.033(11) Uiso 1 1 d . . . H18 H 0.089(7) 0.594(2) 0.019(7) 0.027(10) Uiso 1 1 d . . . H19 H 0.656(7) 0.015(2) 0.355(7) 0.027(9) Uiso 1 1 d . . . H20A H 0.757(12) 0.476(3) 0.346(11) 0.08(2) Uiso 1 1 d . . . H20B H 0.965(9) 0.495(2) 0.496(8) 0.035(11) Uiso 1 1 d . . . H22 H 0.314(10) 0.500(3) 0.147(10) 0.061(16) 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 Sr1 0.01102(10) 0.01406(11) 0.01232(10) -0.00038(8) 0.00650(7) -0.00032(8) Sr2 0.01168(11) 0.01228(12) 0.01271(11) 0.00046(8) 0.00650(9) 0.00053(8) B1 0.0098(10) 0.0123(12) 0.0104(10) -0.0013(8) 0.0060(9) 0.0012(8) B2 0.0125(10) 0.0120(11) 0.0136(10) -0.0006(8) 0.0081(8) -0.0004(8) B3 0.0140(12) 0.0130(13) 0.0256(13) 0.0006(10) 0.0082(10) -0.0007(10) B4 0.0103(9) 0.0103(10) 0.0122(10) -0.0010(8) 0.0057(8) 0.0002(8) B5 0.0114(10) 0.0128(10) 0.0132(11) -0.0004(8) 0.0070(9) 0.0001(8) B6 0.0105(9) 0.0140(11) 0.0111(10) 0.0003(8) 0.0053(8) 0.0011(8) B7 0.0121(9) 0.0105(11) 0.0135(9) 0.0010(8) 0.0072(8) -0.0005(8) B8 0.0131(10) 0.0143(12) 0.0123(10) -0.0005(8) 0.0075(9) -0.0007(8) B9 0.0087(10) 0.0139(12) 0.0110(11) 0.0001(8) 0.0052(9) 0.0004(8) B10 0.0196(12) 0.0157(13) 0.0239(14) -0.0003(10) 0.0092(11) 0.0007(10) B11 0.0127(10) 0.0133(12) 0.0203(12) -0.0002(9) 0.0070(10) -0.0010(9) O1 0.0118(7) 0.0109(8) 0.0234(9) -0.0013(6) 0.0076(7) -0.0007(6) O2 0.0089(6) 0.0131(7) 0.0146(7) -0.0005(7) 0.0057(5) 0.0020(6) O3 0.0112(6) 0.0141(7) 0.0129(7) 0.0002(6) 0.0063(5) 0.0019(7) O4 0.0112(6) 0.0182(9) 0.0111(7) 0.0011(6) 0.0056(5) 0.0032(6) O5 0.0105(7) 0.0216(9) 0.0115(7) -0.0013(6) 0.0063(6) -0.0034(6) O6 0.0113(6) 0.0194(8) 0.0122(7) 0.0003(6) 0.0072(6) -0.0002(6) O7 0.0108(6) 0.0218(9) 0.0133(7) 0.0006(7) 0.0073(6) 0.0006(7) O8 0.0120(8) 0.0117(9) 0.0246(9) -0.0027(7) 0.0078(7) -0.0024(6) O9 0.0112(7) 0.0209(9) 0.0122(7) 0.0011(6) 0.0067(6) 0.0012(6) O10 0.0092(6) 0.0219(9) 0.0102(7) -0.0001(6) 0.0056(6) 0.0006(5) O11 0.0107(7) 0.0199(8) 0.0132(7) -0.0007(6) 0.0068(6) -0.0014(6) O12 0.0109(7) 0.0213(9) 0.0126(7) -0.0005(6) 0.0058(6) 0.0023(6) O13 0.0110(7) 0.0189(9) 0.0115(7) 0.0008(6) 0.0053(6) -0.0009(6) OH14 0.0163(8) 0.0174(9) 0.0354(10) 0.0002(8) 0.0083(8) -0.0023(7) O15 0.0086(6) 0.0144(9) 0.0124(7) 0.0012(6) 0.0060(5) 0.0012(6) OH16 0.0142(9) 0.0122(10) 0.0651(16) -0.0015(9) 0.0081(9) -0.0017(7) O17 0.0120(7) 0.0112(8) 0.0241(9) 0.0001(6) 0.0063(6) -0.0012(6) OH18 0.0163(9) 0.0145(9) 0.0577(14) -0.0013(9) 0.0122(10) 0.0017(8) OH19 0.0171(9) 0.0114(9) 0.0582(14) -0.0008(9) 0.0117(10) -0.0015(7) OW20 0.0208(10) 0.0188(11) 0.0600(16) 0.0042(10) 0.0090(11) -0.0027(9) O21 0.0131(8) 0.0129(8) 0.0225(8) -0.0027(6) 0.0071(7) -0.0016(6) OH22 0.0167(9) 0.0156(10) 0.0635(16) 0.0013(10) 0.0096(10) -0.0007(8) _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 O7 2.5423(16) 2_655 ? Sr1 O10 2.5496(19) 2_656 ? Sr1 O12 2.5610(18) 1_455 ? Sr1 OH18 2.671(2) . ? Sr1 OH14 2.703(2) . ? Sr1 O2 2.7230(15) 2_656 ? Sr1 O6 2.7856(19) 2_655 ? Sr1 O15 2.8200(18) . ? Sr1 O3 2.8832(16) . ? Sr1 O4 2.9042(19) . ? Sr1 O9 3.0128(18) 2_655 ? Sr1 B1 3.099(3) . ? Sr2 OW20 2.425(3) . ? Sr2 O13 2.5637(16) 1_655 ? Sr2 O5 2.5656(18) . ? Sr2 O11 2.568(2) 2_746 ? Sr2 O2 2.689(2) . ? Sr2 O15 2.7109(17) 2_646 ? Sr2 O3 2.716(2) 2_746 ? Sr2 O9 2.792(2) . ? Sr2 O6 2.8623(19) . ? Sr2 O4 2.8865(17) 2_746 ? Sr2 B9 2.938(3) 2_646 ? Sr2 B2 3.163(2) 1_655 ? B1 O15 1.461(3) . ? B1 O8 1.470(4) . ? B1 O4 1.480(3) . ? B1 O9 1.493(3) 2_655 ? B2 O4 1.355(3) 2_646 ? B2 O13 1.358(3) . ? B2 O5 1.385(3) . ? B2 Sr2 3.163(2) 1_455 ? B3 O8 1.361(3) . ? B3 O17 1.364(3) 1_455 ? B3 OH16 1.376(4) 1_565 ? B4 O15 1.448(3) 1_655 ? B4 O17 1.461(3) . ? B4 O13 1.487(3) 2_655 ? B4 O11 1.495(3) . ? B4 Sr2 3.177(3) 2_756 ? B5 O11 1.355(3) 2_645 ? B5 O9 1.357(3) . ? B5 O5 1.402(3) . ? B6 O2 1.446(3) . ? B6 O21 1.475(3) . ? B6 O7 1.480(3) . ? B6 O10 1.491(3) . ? B6 Sr1 3.151(2) 2_646 ? B7 O3 1.362(3) . ? B7 O7 1.364(3) 2_655 ? B7 O12 1.376(3) . ? B8 O6 1.354(3) 1_455 ? B8 O10 1.357(3) . ? B8 O12 1.402(3) 2_645 ? B8 Sr1 3.163(3) 2_545 ? B9 O1 1.446(4) . ? B9 O2 1.463(3) 2_656 ? B9 O3 1.482(3) 1_455 ? B9 O6 1.499(3) 2_656 ? B9 Sr2 2.938(3) 2_656 ? B10 OH14 1.351(4) . ? B10 OH18 1.352(4) . ? B10 OH22 1.355(4) . ? B11 O1 1.361(3) 2_646 ? B11 OH19 1.363(3) . ? B11 O21 1.365(3) . ? O1 B11 1.361(3) 2_656 ? O2 B9 1.463(3) 2_646 ? O2 Sr1 2.7230(15) 2_646 ? O3 B9 1.482(3) 1_655 ? O3 Sr2 2.716(2) 2_756 ? O4 B2 1.355(3) 2_656 ? O4 Sr2 2.8865(17) 2_756 ? O6 B8 1.354(3) 1_655 ? O6 B9 1.499(3) 2_646 ? O6 Sr1 2.7856(19) 2_645 ? O7 B7 1.364(3) 2_645 ? O7 Sr1 2.5423(16) 2_645 ? O9 B1 1.493(3) 2_645 ? O9 Sr1 3.0128(18) 2_645 ? O10 Sr1 2.5496(19) 2_646 ? O11 B5 1.355(3) 2_655 ? O11 Sr2 2.568(2) 2_756 ? O12 B8 1.402(3) 2_655 ? O12 Sr1 2.5610(18) 1_655 ? O13 B4 1.487(3) 2_645 ? O13 Sr2 2.5637(16) 1_455 ? O15 B4 1.448(3) 1_455 ? O15 Sr2 2.7109(17) 2_656 ? OH16 B3 1.376(4) 1_545 ? O17 B3 1.364(3) 1_655 ? 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 O7 Sr1 O10 115.69(5) 2_655 2_656 ? O7 Sr1 O12 119.73(6) 2_655 1_455 ? O10 Sr1 O12 121.92(6) 2_656 1_455 ? O7 Sr1 OH18 93.13(7) 2_655 . ? O10 Sr1 OH18 97.63(7) 2_656 . ? O12 Sr1 OH18 64.16(6) 1_455 . ? O7 Sr1 OH14 71.19(7) 2_655 . ? O10 Sr1 OH14 69.88(7) 2_656 . ? O12 Sr1 OH14 113.11(7) 1_455 . ? OH18 Sr1 OH14 49.02(6) . . ? O7 Sr1 O2 168.72(5) 2_655 2_656 ? O10 Sr1 O2 53.24(5) 2_656 2_656 ? O12 Sr1 O2 70.29(5) 1_455 2_656 ? OH18 Sr1 O2 86.84(7) . 2_656 ? OH14 Sr1 O2 100.67(7) . 2_656 ? O7 Sr1 O6 69.08(5) 2_655 2_655 ? O10 Sr1 O6 168.18(5) 2_656 2_655 ? O12 Sr1 O6 51.02(5) 1_455 2_655 ? OH18 Sr1 O6 70.93(7) . 2_655 ? OH14 Sr1 O6 103.13(6) . 2_655 ? O2 Sr1 O6 121.28(5) 2_656 2_655 ? O7 Sr1 O15 113.81(5) 2_655 . ? O10 Sr1 O15 102.02(5) 2_656 . ? O12 Sr1 O15 70.57(6) 1_455 . ? OH18 Sr1 O15 134.47(6) . . ? OH14 Sr1 O15 171.89(6) . . ? O2 Sr1 O15 73.42(5) 2_656 . ? O6 Sr1 O15 84.82(5) 2_655 . ? O7 Sr1 O3 50.75(5) 2_655 . ? O10 Sr1 O3 66.15(5) 2_656 . ? O12 Sr1 O3 169.75(5) 1_455 . ? OH18 Sr1 O3 110.06(6) . . ? OH14 Sr1 O3 62.14(6) . . ? O2 Sr1 O3 118.83(5) 2_656 . ? O6 Sr1 O3 119.81(5) 2_655 . ? O15 Sr1 O3 115.42(5) . . ? O7 Sr1 O4 93.78(5) 2_655 . ? O10 Sr1 O4 70.74(5) 2_656 . ? O12 Sr1 O4 119.80(6) 1_455 . ? OH18 Sr1 O4 168.21(7) . . ? OH14 Sr1 O4 125.08(6) . . ? O2 Sr1 O4 84.52(5) 2_656 . ? O6 Sr1 O4 120.56(5) 2_655 . ? O15 Sr1 O4 49.76(5) . . ? O3 Sr1 O4 67.67(5) . . ? O7 Sr1 O9 66.52(6) 2_655 2_655 ? O10 Sr1 O9 117.15(5) 2_656 2_655 ? O12 Sr1 O9 99.81(6) 1_455 2_655 ? OH18 Sr1 O9 144.51(7) . 2_655 ? OH14 Sr1 O9 135.42(6) . 2_655 ? O2 Sr1 O9 118.81(5) 2_656 2_655 ? O6 Sr1 O9 74.59(5) 2_655 2_655 ? O15 Sr1 O9 47.87(5) . 2_655 ? O3 Sr1 O9 80.17(5) . 2_655 ? O4 Sr1 O9 47.27(5) . 2_655 ? O7 Sr1 B1 92.53(6) 2_655 . ? O10 Sr1 B1 96.78(6) 2_656 . ? O12 Sr1 B1 96.84(6) 1_455 . ? OH18 Sr1 B1 160.40(7) . . ? OH14 Sr1 B1 149.97(6) . . ? O2 Sr1 B1 91.21(6) 2_656 . ? O6 Sr1 B1 93.72(6) 2_655 . ? O15 Sr1 B1 28.08(5) . . ? O3 Sr1 B1 87.94(6) . . ? O4 Sr1 B1 28.32(5) . . ? O9 Sr1 B1 28.24(5) 2_655 . ? OW20 Sr2 O13 88.42(8) . 1_655 ? OW20 Sr2 O5 71.20(7) . . ? O13 Sr2 O5 118.81(6) 1_655 . ? OW20 Sr2 O11 85.48(8) . 2_746 ? O13 Sr2 O11 113.85(5) 1_655 2_746 ? O5 Sr2 O11 120.77(6) . 2_746 ? OW20 Sr2 O2 143.65(7) . . ? O13 Sr2 O2 116.88(5) 1_655 . ? O5 Sr2 O2 73.63(5) . . ? O11 Sr2 O2 105.06(5) 2_746 . ? OW20 Sr2 O15 84.00(8) . 2_646 ? O13 Sr2 O15 165.49(5) 1_655 2_646 ? O5 Sr2 O15 70.25(6) . 2_646 ? O11 Sr2 O15 53.31(5) 2_746 2_646 ? O2 Sr2 O15 75.73(5) . 2_646 ? OW20 Sr2 O3 156.19(8) . 2_746 ? O13 Sr2 O3 95.67(5) 1_655 2_746 ? O5 Sr2 O3 125.45(5) . 2_746 ? O11 Sr2 O3 71.39(6) 2_746 2_746 ? O2 Sr2 O3 52.66(5) . 2_746 ? O15 Sr2 O3 86.53(5) 2_646 2_746 ? OW20 Sr2 O9 77.18(8) . . ? O13 Sr2 O9 68.71(5) 1_655 . ? O5 Sr2 O9 50.91(5) . . ? O11 Sr2 O9 162.47(6) 2_746 . ? O2 Sr2 O9 87.83(5) . . ? O15 Sr2 O9 121.15(5) 2_646 . ? O3 Sr2 O9 126.12(5) 2_746 . ? OW20 Sr2 O6 149.41(8) . . ? O13 Sr2 O6 67.10(5) 1_655 . ? O5 Sr2 O6 103.87(5) . . ? O11 Sr2 O6 120.42(5) 2_746 . ? O2 Sr2 O6 50.44(5) . . ? O15 Sr2 O6 123.68(5) 2_646 . ? O3 Sr2 O6 50.26(5) 2_746 . ? O9 Sr2 O6 76.93(5) . . ? OW20 Sr2 O4 95.38(7) . 2_746 ? O13 Sr2 O4 50.07(5) 1_655 2_746 ? O5 Sr2 O4 163.91(5) . 2_746 ? O11 Sr2 O4 65.11(6) 2_746 2_746 ? O2 Sr2 O4 120.74(5) . 2_746 ? O15 Sr2 O4 118.30(5) 2_646 2_746 ? O3 Sr2 O4 70.15(5) 2_746 2_746 ? O9 Sr2 O4 118.62(5) . 2_746 ? O6 Sr2 O4 83.01(5) . 2_746 ? OW20 Sr2 B9 172.71(8) . 2_646 ? O13 Sr2 B9 94.56(6) 1_655 2_646 ? O5 Sr2 B9 101.56(6) . 2_646 ? O11 Sr2 B9 99.33(6) 2_746 2_646 ? O2 Sr2 B9 29.72(6) . 2_646 ? O15 Sr2 B9 94.45(6) 2_646 2_646 ? O3 Sr2 B9 30.07(6) 2_746 2_646 ? O9 Sr2 B9 97.69(6) . 2_646 ? O6 Sr2 B9 29.92(6) . 2_646 ? O4 Sr2 B9 91.62(6) 2_746 2_646 ? OW20 Sr2 B2 91.68(8) . 1_655 ? O13 Sr2 B2 24.71(6) 1_655 1_655 ? O5 Sr2 B2 142.33(6) . 1_655 ? O11 Sr2 B2 89.71(6) 2_746 1_655 ? O2 Sr2 B2 122.46(6) . 1_655 ? O15 Sr2 B2 142.95(6) 2_646 1_655 ? O3 Sr2 B2 82.85(6) 2_746 1_655 ? O9 Sr2 B2 93.31(6) . 1_655 ? O6 Sr2 B2 73.88(6) . 1_655 ? O4 Sr2 B2 25.36(5) 2_746 1_655 ? B9 Sr2 B2 93.80(6) 2_646 1_655 ? O15 B1 O8 112.38(19) . . ? O15 B1 O4 110.0(2) . . ? O8 B1 O4 110.6(2) . . ? O15 B1 O9 106.86(19) . 2_655 ? O8 B1 O9 110.78(19) . 2_655 ? O4 B1 O9 105.97(18) . 2_655 ? O15 B1 Sr1 65.30(13) . . ? O8 B1 Sr1 176.45(15) . . ? O4 B1 Sr1 68.53(13) . . ? O9 B1 Sr1 72.69(13) 2_655 . ? O4 B2 O13 117.92(19) 2_646 . ? O4 B2 O5 122.1(2) 2_646 . ? O13 B2 O5 119.9(2) . . ? O4 B2 Sr2 65.84(11) 2_646 1_455 ? O13 B2 Sr2 52.10(10) . 1_455 ? O5 B2 Sr2 172.00(16) . 1_455 ? O8 B3 O17 122.6(2) . 1_455 ? O8 B3 OH16 121.6(2) . 1_565 ? O17 B3 OH16 115.7(2) 1_455 1_565 ? O15 B4 O17 112.52(19) 1_655 . ? O15 B4 O13 112.39(18) 1_655 2_655 ? O17 B4 O13 107.76(19) . 2_655 ? O15 B4 O11 107.33(18) 1_655 . ? O17 B4 O11 107.79(18) . . ? O13 B4 O11 108.90(18) 2_655 . ? O15 B4 Sr2 58.26(11) 1_655 2_756 ? O17 B4 Sr2 107.99(14) . 2_756 ? O13 B4 Sr2 143.62(15) 2_655 2_756 ? O11 B4 Sr2 52.88(10) . 2_756 ? O11 B5 O9 126.4(2) 2_645 . ? O11 B5 O5 119.7(2) 2_645 . ? O9 B5 O5 113.8(2) . . ? O11 B5 Sr2 169.94(17) 2_645 . ? O9 B5 Sr2 61.62(11) . . ? O5 B5 Sr2 52.36(11) . . ? O2 B6 O21 111.38(19) . . ? O2 B6 O7 111.97(19) . . ? O21 B6 O7 108.52(19) . . ? O2 B6 O10 107.42(18) . . ? O21 B6 O10 108.71(18) . . ? O7 B6 O10 108.76(17) . . ? O2 B6 Sr1 59.63(10) . 2_646 ? O21 B6 Sr1 104.83(14) . 2_646 ? O7 B6 Sr1 146.05(16) . 2_646 ? O10 B6 Sr1 53.01(10) . 2_646 ? O3 B7 O7 118.66(19) . 2_655 ? O3 B7 O12 121.44(19) . . ? O7 B7 O12 119.83(19) 2_655 . ? O3 B7 Sr1 66.61(11) . . ? O7 B7 Sr1 52.20(10) 2_655 . ? O12 B7 Sr1 171.90(16) . . ? O6 B8 O10 126.8(2) 1_455 . ? O6 B8 O12 113.94(19) 1_455 2_645 ? O10 B8 O12 119.3(2) . 2_645 ? O6 B8 Sr1 61.55(11) 1_455 2_545 ? O10 B8 Sr1 171.58(16) . 2_545 ? O12 B8 Sr1 52.39(11) 2_645 2_545 ? O1 B9 O2 112.7(2) . 2_656 ? O1 B9 O3 111.9(2) . 1_455 ? O2 B9 O3 109.0(2) 2_656 1_455 ? O1 B9 O6 111.1(2) . 2_656 ? O2 B9 O6 106.29(19) 2_656 2_656 ? O3 B9 O6 105.47(18) 1_455 2_656 ? O1 B9 Sr2 176.67(15) . 2_656 ? O2 B9 Sr2 65.65(14) 2_656 2_656 ? O3 B9 Sr2 66.64(13) 1_455 2_656 ? O6 B9 Sr2 72.23(13) 2_656 2_656 ? OH14 B10 OH18 111.2(3) . . ? OH14 B10 OH22 123.7(3) . . ? OH18 B10 OH22 125.1(3) . . ? OH14 B10 Sr1 56.34(15) . . ? OH18 B10 Sr1 54.95(15) . . ? OH22 B10 Sr1 175.8(2) . . ? O1 B11 OH19 117.1(2) 2_646 . ? O1 B11 O21 122.2(2) 2_646 . ? OH19 B11 O21 120.8(2) . . ? B11 O1 B9 119.0(2) 2_656 . ? B6 O2 B9 116.98(19) . 2_646 ? B6 O2 Sr2 132.90(14) . . ? B9 O2 Sr2 84.63(14) 2_646 . ? B6 O2 Sr1 93.10(12) . 2_646 ? B9 O2 Sr1 126.33(13) 2_646 2_646 ? Sr2 O2 Sr1 107.06(6) . 2_646 ? B7 O3 B9 126.52(19) . 1_655 ? B7 O3 Sr2 117.84(15) . 2_756 ? B9 O3 Sr2 83.29(14) 1_655 2_756 ? B7 O3 Sr1 87.69(12) . . ? B9 O3 Sr1 130.40(13) 1_655 . ? Sr2 O3 Sr1 113.86(6) 2_756 . ? B2 O4 B1 127.64(18) 2_656 . ? B2 O4 Sr2 88.80(13) 2_656 2_756 ? B1 O4 Sr2 134.23(13) . 2_756 ? B2 O4 Sr1 114.33(14) 2_656 . ? B1 O4 Sr1 83.15(14) . . ? Sr2 O4 Sr1 108.28(6) 2_756 . ? B2 O5 B5 120.38(18) . . ? B2 O5 Sr2 135.10(15) . . ? B5 O5 Sr2 102.00(13) . . ? B8 O6 B9 128.47(18) 1_655 2_646 ? B8 O6 Sr1 93.14(13) 1_655 2_645 ? B9 O6 Sr1 132.26(12) 2_646 2_645 ? B8 O6 Sr2 116.44(14) 1_655 . ? B9 O6 Sr2 77.85(13) 2_646 . ? Sr1 O6 Sr2 106.26(6) 2_645 . ? B7 O7 B6 120.68(17) 2_645 . ? B7 O7 Sr1 102.71(12) 2_645 2_645 ? B6 O7 Sr1 132.31(13) . 2_645 ? B3 O8 B1 118.3(2) . . ? B5 O9 B1 129.04(19) . 2_645 ? B5 O9 Sr2 93.07(13) . . ? B1 O9 Sr2 133.77(12) 2_645 . ? B5 O9 Sr1 114.57(14) . 2_645 ? B1 O9 Sr1 79.07(13) 2_645 2_645 ? Sr2 O9 Sr1 102.16(5) . 2_645 ? B8 O10 B6 121.68(17) . . ? B8 O10 Sr1 139.10(14) . 2_646 ? B6 O10 Sr1 99.14(12) . 2_646 ? B5 O11 B4 120.70(18) 2_655 . ? B5 O11 Sr2 139.68(14) 2_655 2_756 ? B4 O11 Sr2 99.45(12) . 2_756 ? B7 O12 B8 120.56(18) . 2_655 ? B7 O12 Sr1 136.44(14) . 1_655 ? B8 O12 Sr1 101.90(13) 2_655 1_655 ? B2 O13 B4 119.73(18) . 2_645 ? B2 O13 Sr2 103.18(13) . 1_455 ? B4 O13 Sr2 132.80(13) 2_645 1_455 ? B10 OH14 Sr1 99.08(17) . . ? B4 O15 B1 116.26(18) 1_455 . ? B4 O15 Sr2 94.71(12) 1_455 2_656 ? B1 O15 Sr2 127.80(13) . 2_656 ? B4 O15 Sr1 131.45(14) 1_455 . ? B1 O15 Sr1 86.62(14) . . ? Sr2 O15 Sr1 103.77(6) 2_656 . ? B3 O17 B4 121.7(2) 1_655 . ? B10 OH18 Sr1 100.56(18) . . ? B11 O21 B6 122.1(2) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.352 _refine_diff_density_min -0.573 _refine_diff_density_rms 0.105