data_veat _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H7 B11 Ca0.50 O22 Sr1.50' _chemical_formula_weight 629.44 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' 'Sr' 'Sr' -1.5307 3.2498 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 6.6070(10) _cell_length_b 11.712(2) _cell_length_c 20.685(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.00(3) _cell_angle_gamma 90.00 _cell_volume 1599.7(5) _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 2.614 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1220 _exptl_absorpt_coefficient_mu 5.310 _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 7352 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0462 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 29.97 _reflns_number_total 4458 _reflns_number_gt 4107 _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^)+(0.0421P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.030(5) _refine_ls_number_reflns 4458 _refine_ls_number_parameters 346 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0298 _refine_ls_wR_factor_ref 0.0697 _refine_ls_wR_factor_gt 0.0686 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_restrained_S_all 0.954 _refine_ls_shift/su_max 8.212 _refine_ls_shift/su_mean 0.178 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 0.932421(13) 0.310290(13) 0.712413(9) 0.01120(3) Uani 0.9047(5) 1 d P . . Ca1 Ca 0.932421(13) 0.310290(13) 0.712413(9) 0.01120(3) Uani 0.10 1 d P . . Sr2 Sr 0.90046(3) -0.03728(2) 0.599674(12) 0.01406(5) Uani 0.4787(5) 1 d P . . Ca2 Ca 0.90046(3) -0.03728(2) 0.599674(12) 0.01406(5) Uani 0.52 1 d P . . B1 B 0.6298(3) 0.10495(17) 0.71821(10) 0.0112(4) Uani 1 1 d . . . B2 B 0.9210(3) 0.29187(19) 0.86676(11) 0.0172(5) Uani 1 1 d . . . B3 B 1.2054(3) 0.16975(17) 0.58534(10) 0.0117(4) Uani 1 1 d . . . B4 B 0.7733(3) 0.56177(17) 0.72396(10) 0.0123(4) Uani 1 1 d . . . B5 B 0.5625(3) 0.21317(17) 0.58033(10) 0.0115(4) Uani 1 1 d . . . B6 B 0.9170(3) 0.40588(18) 0.46028(10) 0.0165(5) Uani 1 1 d . . . B7 B 1.4131(3) 0.37624(19) 0.84453(10) 0.0161(5) Uani 1 1 d . . . B8 B 0.9242(3) -0.02903(16) 0.74006(10) 0.0104(4) Uani 1 1 d . . . B9 B 0.9102(3) 0.30440(18) 0.56329(10) 0.0108(4) Uani 1 1 d . . . B10 B 1.3919(3) 0.26032(17) 0.74332(10) 0.0105(4) Uani 1 1 d . . . B11 B 0.9427(3) 0.48615(17) 1.06241(10) 0.0106(4) Uani 1 1 d . . . O1 O 0.58736(19) 0.21838(11) 0.71922(6) 0.0132(3) Uani 1 1 d . . . O2 O 0.97564(18) 0.52665(10) 0.72366(6) 0.0131(3) Uani 1 1 d . . . O3 O 0.82396(19) 0.07215(11) 0.70928(6) 0.0113(3) Uani 1 1 d . . . OH4 O 0.9169(3) 0.20046(12) 0.82657(7) 0.0251(4) Uani 1 1 d . . . OH5 O 0.9265(3) 0.39053(13) 0.83304(7) 0.0307(5) Uani 1 1 d . . . OH6 O 0.9195(3) 0.28373(14) 0.93207(7) 0.0347(5) Uani 1 1 d . . . O7 O 0.8594(2) -0.25133(11) 0.57949(7) 0.0130(3) Uani 1 1 d . . . O8 O 1.24678(19) 0.05615(11) 0.58803(7) 0.0133(3) Uani 1 1 d . . . O9 O 1.00892(19) 0.20200(11) 0.59045(6) 0.0124(3) Uani 1 1 d . . . O10 O 1.23158(19) 0.17507(10) 0.72737(6) 0.0126(3) Uani 1 1 d . . . O11 O 0.63717(18) 0.47511(11) 0.71920(6) 0.0131(3) Uani 1 1 d . . . O12 O 0.60609(19) 0.09991(11) 0.57796(6) 0.0124(3) Uani 1 1 d . . . O13 O 0.69558(18) 0.30054(11) 0.58479(6) 0.0132(3) Uani 1 1 d . . . O14 O 0.9146(2) 0.30444(12) 0.49212(6) 0.0154(3) Uani 1 1 d . . . OH15 O 0.4136(3) 0.08760(13) 0.89391(7) 0.0328(4) Uani 1 1 d . . . O16 O 0.9181(2) 0.49160(12) 0.99184(6) 0.0156(3) Uani 1 1 d . . . O17 O 1.4115(2) 0.27265(11) 0.81443(6) 0.0145(3) Uani 1 1 d . . . O18 O 0.9141(2) -0.02357(11) 0.81022(6) 0.0145(3) Uani 1 1 d . . . OH19 O 0.9194(3) 0.11520(12) 0.41017(7) 0.0290(4) Uani 1 1 d . . . O20 O 1.00514(18) 0.40661(11) 0.59166(6) 0.0105(3) Uani 1 1 d . . . O21 O 1.33308(18) 0.36744(10) 0.71303(6) 0.0111(3) Uani 1 1 d . . . OW22 O 0.8907(3) -0.06724(14) 0.48725(8) 0.0329(5) Uani 1 1 d . . . H4 H 0.922(4) 0.139(2) 0.8336(11) 0.016(6) Uiso 1 1 d . . . H5 H 0.908(4) 0.454(2) 0.8469(13) 0.028(7) Uiso 1 1 d . . . H6 H 0.875(5) 0.333(3) 0.9477(14) 0.045(9) Uiso 1 1 d . . . H15 H 0.410(4) 0.145(2) 0.8739(13) 0.030(7) Uiso 1 1 d . . . H19 H 0.885(5) 0.174(3) 0.4306(16) 0.062(10) Uiso 1 1 d . . . H221 H 0.905(4) -0.026(2) 0.4663(13) 0.030(8) Uiso 1 1 d . . . H222 H 0.886(3) -0.131(2) 0.4779(11) 0.012(6) 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 0.00968(6) 0.00849(6) 0.01550(7) -0.00014(7) 0.00143(5) -0.00026(7) Ca1 0.00968(6) 0.00849(6) 0.01550(7) -0.00014(7) 0.00143(5) -0.00026(7) Sr2 0.01432(10) 0.01208(10) 0.01587(10) -0.00099(9) 0.00185(8) 0.00055(9) Ca2 0.01432(10) 0.01208(10) 0.01587(10) -0.00099(9) 0.00185(8) 0.00055(9) B1 0.0121(8) 0.0073(8) 0.0142(8) 0.0002(7) -0.0016(7) -0.0013(7) B2 0.0211(10) 0.0134(9) 0.0173(9) 0.0004(8) 0.0035(8) 0.0032(8) B3 0.0092(8) 0.0128(9) 0.0131(8) 0.0007(7) 0.0011(7) 0.0017(7) B4 0.0100(8) 0.0101(8) 0.0167(9) 0.0015(7) -0.0010(7) 0.0015(7) B5 0.0105(8) 0.0124(9) 0.0117(8) -0.0025(7) 0.0018(7) 0.0025(7) B6 0.0240(10) 0.0100(9) 0.0155(9) -0.0015(8) 0.0004(8) -0.0005(8) B7 0.0172(9) 0.0177(9) 0.0138(9) -0.0015(8) 0.0033(7) -0.0001(8) B8 0.0102(8) 0.0038(7) 0.0173(9) -0.0011(7) 0.0015(7) -0.0012(6) B9 0.0098(8) 0.0110(8) 0.0120(8) 0.0012(7) 0.0042(7) 0.0011(7) B10 0.0116(8) 0.0082(8) 0.0121(8) -0.0014(7) 0.0038(7) 0.0001(7) B11 0.0099(8) 0.0058(8) 0.0160(8) 0.0001(7) -0.0006(7) 0.0004(7) O1 0.0114(5) 0.0067(5) 0.0216(6) -0.0028(5) 0.0021(5) 0.0020(5) O2 0.0097(6) 0.0084(5) 0.0215(6) 0.0011(5) 0.0030(5) 0.0030(4) O3 0.0109(5) 0.0064(5) 0.0169(6) 0.0033(5) 0.0026(5) 0.0024(4) OH4 0.0436(9) 0.0112(6) 0.0207(7) -0.0021(6) 0.0017(7) 0.0008(6) OH5 0.0635(11) 0.0122(7) 0.0166(7) -0.0012(6) 0.0025(7) -0.0022(8) OH6 0.0751(13) 0.0140(7) 0.0152(7) -0.0014(6) 0.0058(8) 0.0013(8) O7 0.0128(6) 0.0053(5) 0.0208(6) -0.0008(5) 0.0010(5) -0.0017(5) O8 0.0093(5) 0.0092(6) 0.0215(6) 0.0007(5) 0.0019(5) 0.0005(5) O9 0.0096(5) 0.0092(6) 0.0186(6) 0.0034(5) 0.0018(5) 0.0020(5) O10 0.0113(5) 0.0059(5) 0.0205(6) 0.0003(5) 0.0004(5) -0.0020(5) O11 0.0088(5) 0.0084(5) 0.0224(6) -0.0012(5) 0.0025(5) -0.0007(4) O12 0.0104(5) 0.0072(6) 0.0197(6) 0.0002(5) 0.0008(5) 0.0008(5) O13 0.0098(5) 0.0081(5) 0.0220(6) -0.0006(5) 0.0035(5) 0.0016(5) O14 0.0240(7) 0.0111(6) 0.0112(6) -0.0014(5) 0.0012(5) -0.0039(5) OH15 0.0700(11) 0.0132(7) 0.0153(7) 0.0023(6) 0.0029(7) 0.0035(8) O16 0.0243(7) 0.0094(6) 0.0129(6) 0.0010(5) -0.0005(5) -0.0018(5) O17 0.0231(6) 0.0079(6) 0.0127(6) 0.0010(5) 0.0023(5) -0.0001(5) O18 0.0222(6) 0.0071(6) 0.0142(6) -0.0017(5) -0.0003(5) 0.0015(5) OH19 0.0645(11) 0.0091(6) 0.0135(7) -0.0005(6) 0.0020(7) 0.0007(7) O20 0.0104(5) 0.0092(6) 0.0119(6) -0.0002(5) -0.0006(4) -0.0008(5) O21 0.0124(6) 0.0050(5) 0.0157(6) 0.0006(5) 0.0004(5) 0.0005(5) OW22 0.0606(12) 0.0129(7) 0.0253(8) 0.0030(6) 0.0052(8) 0.0002(7) _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 O1 2.5295(13) . ? Sr1 O10 2.5432(13) . ? Sr1 O2 2.5598(13) . ? Sr1 OH5 2.6678(16) . ? Sr1 OH4 2.6941(16) . ? Sr1 O21 2.7301(13) . ? Sr1 O11 2.7514(13) . ? Sr1 O20 2.7975(13) . ? Sr1 O3 2.8798(14) . ? Sr1 O9 2.8840(14) . ? Sr1 O13 3.0236(16) . ? Sr1 B9 3.084(2) . ? Sr2 OW22 2.3505(17) . ? Sr2 O12 2.5505(13) . ? Sr2 O7 2.5545(14) . ? Sr2 O8 2.5552(13) . ? Sr2 O21 2.6485(14) 3_445 ? Sr2 O3 2.6679(14) . ? Sr2 O20 2.6928(13) 3_445 ? Sr2 O13 2.7471(13) 3_545 ? Sr2 O11 2.8826(15) 3_545 ? Sr2 O9 2.9005(14) . ? Sr2 B8 2.904(2) . ? Sr2 B5 3.143(2) 3_545 ? B1 O3 1.358(2) . ? B1 O1 1.358(2) . ? B1 O2 1.378(2) 3_445 ? B2 OH5 1.351(3) . ? B2 OH6 1.355(3) . ? B2 OH4 1.355(3) . ? B3 O8 1.359(2) . ? B3 O9 1.360(2) . ? B3 O7 1.383(2) 3 ? B4 O11 1.357(2) . ? B4 O10 1.358(2) 3_455 ? B4 O2 1.399(2) . ? B5 O13 1.350(2) . ? B5 O12 1.359(2) . ? B5 O7 1.405(2) 3_455 ? B5 Sr2 3.143(2) 3_455 ? B5 Ca2 3.143(2) 3_455 ? B6 O14 1.359(3) . ? B6 O16 1.367(2) 2_564 ? B6 OH15 1.375(3) 4_554 ? B7 OH19 1.361(3) 4 ? B7 O17 1.364(3) . ? B7 O18 1.372(3) 3 ? B8 O21 1.457(2) 3_445 ? B8 O18 1.456(2) . ? B8 O11 1.487(2) 3_545 ? B8 O3 1.490(2) . ? B9 O20 1.464(2) . ? B9 O9 1.468(2) . ? B9 O14 1.473(2) . ? B9 O13 1.502(2) . ? B10 O21 1.449(2) . ? B10 O17 1.479(2) . ? B10 O1 1.484(2) 1_655 ? B10 O10 1.484(2) . ? B11 O20 1.448(2) 2_565 ? B11 O16 1.464(2) . ? B11 O8 1.500(2) 4_455 ? B11 O12 1.504(2) 4 ? B11 Sr2 3.152(2) 4 ? B11 Ca2 3.152(2) 4 ? O1 B10 1.484(2) 1_455 ? O2 B1 1.378(2) 3 ? O7 B3 1.383(2) 3_445 ? O7 B5 1.405(2) 3_545 ? O8 B11 1.500(2) 4_554 ? O10 B4 1.358(2) 3_545 ? O11 B8 1.487(2) 3_455 ? O11 Sr2 2.8826(15) 3_455 ? O11 Ca2 2.8826(15) 3_455 ? O12 B11 1.504(2) 4_454 ? O13 Ca2 2.7471(13) 3_455 ? O13 Sr2 2.7471(13) 3_455 ? OH15 B6 1.375(3) 4_455 ? O16 B6 1.367(2) 2_565 ? O18 B7 1.372(3) 3_445 ? OH19 B7 1.361(3) 4_454 ? O20 B11 1.448(2) 2_564 ? O20 Ca2 2.6928(13) 3 ? O20 Sr2 2.6928(13) 3 ? O21 B8 1.457(2) 3 ? O21 Ca2 2.6485(14) 3 ? O21 Sr2 2.6485(14) 3 ? 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 O1 Sr1 O10 115.24(4) . . ? O1 Sr1 O2 120.94(4) . . ? O10 Sr1 O2 121.44(4) . . ? O1 Sr1 OH5 93.16(6) . . ? O10 Sr1 OH5 98.19(5) . . ? O2 Sr1 OH5 64.63(4) . . ? O1 Sr1 OH4 71.70(5) . . ? O10 Sr1 OH4 69.47(5) . . ? O2 Sr1 OH4 113.61(4) . . ? OH5 Sr1 OH4 49.17(5) . . ? O1 Sr1 O21 168.44(4) . . ? O10 Sr1 O21 53.33(4) . . ? O2 Sr1 O21 69.62(4) . . ? OH5 Sr1 O21 87.43(6) . . ? OH4 Sr1 O21 100.35(5) . . ? O1 Sr1 O11 69.74(4) . . ? O10 Sr1 O11 168.54(4) . . ? O2 Sr1 O11 51.53(4) . . ? OH5 Sr1 O11 70.82(5) . . ? OH4 Sr1 O11 103.97(5) . . ? O21 Sr1 O11 121.12(4) . . ? O1 Sr1 O20 113.86(5) . . ? O10 Sr1 O20 101.70(5) . . ? O2 Sr1 O20 70.12(4) . . ? OH5 Sr1 O20 134.56(4) . . ? OH4 Sr1 O20 171.16(4) . . ? O21 Sr1 O20 73.06(4) . . ? O11 Sr1 O20 84.65(4) . . ? O1 Sr1 O3 50.59(4) . . ? O10 Sr1 O3 65.88(4) . . ? O2 Sr1 O3 171.00(4) . . ? OH5 Sr1 O3 110.52(4) . . ? OH4 Sr1 O3 62.63(4) . . ? O21 Sr1 O3 118.56(4) . . ? O11 Sr1 O3 120.29(4) . . ? O20 Sr1 O3 114.88(4) . . ? O1 Sr1 O9 92.72(5) . . ? O10 Sr1 O9 70.93(4) . . ? O2 Sr1 O9 119.51(4) . . ? OH5 Sr1 O9 169.05(5) . . ? OH4 Sr1 O9 124.75(4) . . ? O21 Sr1 O9 84.97(4) . . ? O11 Sr1 O9 119.96(4) . . ? O20 Sr1 O9 49.87(4) . . ? O3 Sr1 O9 66.76(4) . . ? O1 Sr1 O13 65.96(4) . . ? O10 Sr1 O13 117.33(4) . . ? O2 Sr1 O13 99.76(4) . . ? OH5 Sr1 O13 143.69(5) . . ? OH4 Sr1 O13 135.47(4) . . ? O21 Sr1 O13 119.05(4) . . ? O11 Sr1 O13 74.03(4) . . ? O20 Sr1 O13 48.35(4) . . ? O3 Sr1 O13 79.80(4) . . ? O9 Sr1 O13 47.22(4) . . ? O1 Sr1 B9 91.99(6) . . ? O10 Sr1 B9 96.74(5) . . ? O2 Sr1 B9 96.57(5) . . ? OH5 Sr1 B9 160.33(5) . . ? OH4 Sr1 B9 149.78(5) . . ? O21 Sr1 B9 91.28(5) . . ? O11 Sr1 B9 93.31(5) . . ? O20 Sr1 B9 28.30(5) . . ? O3 Sr1 B9 87.29(5) . . ? O9 Sr1 B9 28.22(5) . . ? O13 Sr1 B9 28.45(5) . . ? OW22 Sr2 O12 85.72(6) . . ? OW22 Sr2 O7 72.10(5) . . ? O12 Sr2 O7 120.89(4) . . ? OW22 Sr2 O8 87.97(6) . . ? O12 Sr2 O8 113.17(4) . . ? O7 Sr2 O8 119.69(4) . . ? OW22 Sr2 O21 144.42(5) . 3_445 ? O12 Sr2 O21 105.70(5) . 3_445 ? O7 Sr2 O21 73.20(4) . 3_445 ? O8 Sr2 O21 116.27(5) . 3_445 ? OW22 Sr2 O3 155.92(5) . . ? O12 Sr2 O3 71.40(4) . . ? O7 Sr2 O3 126.03(4) . . ? O8 Sr2 O3 94.08(5) . . ? O21 Sr2 O3 53.66(4) 3_445 . ? OW22 Sr2 O20 84.81(6) . 3_445 ? O12 Sr2 O20 53.90(4) . 3_445 ? O7 Sr2 O20 69.70(4) . 3_445 ? O8 Sr2 O20 165.59(4) . 3_445 ? O21 Sr2 O20 76.05(5) 3_445 3_445 ? O3 Sr2 O20 87.56(5) . 3_445 ? OW22 Sr2 O13 77.35(6) . 3_545 ? O12 Sr2 O13 162.89(4) . 3_545 ? O7 Sr2 O13 51.31(4) . 3_545 ? O8 Sr2 O13 69.15(4) . 3_545 ? O21 Sr2 O13 87.12(4) 3_445 3_545 ? O3 Sr2 O13 125.71(4) . 3_545 ? O20 Sr2 O13 121.00(4) 3_445 3_545 ? OW22 Sr2 O11 148.37(5) . 3_545 ? O12 Sr2 O11 120.46(4) . 3_545 ? O7 Sr2 O11 103.94(4) . 3_545 ? O8 Sr2 O11 66.33(4) . 3_545 ? O21 Sr2 O11 50.57(4) 3_445 3_545 ? O3 Sr2 O11 50.22(4) . 3_545 ? O20 Sr2 O11 124.13(4) 3_445 3_545 ? O13 Sr2 O11 76.41(4) 3_545 3_545 ? OW22 Sr2 O9 94.45(5) . . ? O12 Sr2 O9 64.43(4) . . ? O7 Sr2 O9 164.28(4) . . ? O8 Sr2 O9 49.91(4) . . ? O21 Sr2 O9 120.99(4) 3_445 . ? O3 Sr2 O9 69.29(4) . . ? O20 Sr2 O9 118.23(4) 3_445 . ? O13 Sr2 O9 118.86(4) 3_545 . ? O11 Sr2 O9 83.10(4) 3_545 . ? OW22 Sr2 B8 173.16(6) . . ? O12 Sr2 B8 99.75(5) . . ? O7 Sr2 B8 101.41(5) . . ? O8 Sr2 B8 93.60(6) . . ? O21 Sr2 B8 29.96(5) 3_445 . ? O3 Sr2 B8 30.64(5) . . ? O20 Sr2 B8 95.05(6) 3_445 . ? O13 Sr2 B8 96.97(5) 3_545 . ? O11 Sr2 B8 29.78(5) 3_545 . ? O9 Sr2 B8 91.65(5) . . ? OW22 Sr2 B5 74.51(6) . 3_545 ? O12 Sr2 B5 145.53(5) . 3_545 ? O7 Sr2 B5 26.01(5) . 3_545 ? O8 Sr2 B5 94.36(5) . 3_545 ? O21 Sr2 B5 77.85(5) 3_445 3_545 ? O3 Sr2 B5 129.08(5) . 3_545 ? O20 Sr2 B5 95.70(5) 3_445 3_545 ? O13 Sr2 B5 25.37(4) 3_545 3_545 ? O11 Sr2 B5 88.79(4) 3_545 3_545 ? O9 Sr2 B5 143.52(5) . 3_545 ? B8 Sr2 B5 98.72(5) . 3_545 ? O3 B1 O1 118.40(16) . . ? O3 B1 O2 121.83(16) . 3_445 ? O1 B1 O2 119.73(16) . 3_445 ? O3 B1 Sr1 66.72(9) . . ? O1 B1 Sr1 51.83(9) . . ? O2 B1 Sr1 171.33(13) 3_445 . ? OH5 B2 OH6 125.20(19) . . ? OH5 B2 OH4 111.06(18) . . ? OH6 B2 OH4 123.74(19) . . ? OH5 B2 Sr1 54.95(10) . . ? OH6 B2 Sr1 179.05(16) . . ? OH4 B2 Sr1 56.12(10) . . ? O8 B3 O9 117.39(16) . . ? O8 B3 O7 120.69(16) . 3 ? O9 B3 O7 121.90(17) . 3 ? O8 B3 Sr2 51.36(9) . . ? O9 B3 Sr2 66.04(10) . . ? O7 B3 Sr2 172.03(13) 3 . ? O11 B4 O10 126.83(17) . 3_455 ? O11 B4 O2 114.25(16) . . ? O10 B4 O2 118.90(16) 3_455 . ? O11 B4 Sr1 61.03(9) . . ? O10 B4 Sr1 171.94(13) 3_455 . ? O2 B4 Sr1 53.21(9) . . ? O13 B5 O12 127.18(17) . . ? O13 B5 O7 113.33(16) . 3_455 ? O12 B5 O7 119.47(16) . 3_455 ? O13 B5 Sr2 60.68(9) . 3_455 ? O12 B5 Sr2 170.41(14) . 3_455 ? O7 B5 Sr2 52.89(9) 3_455 3_455 ? O13 B5 Ca2 60.68(9) . 3_455 ? O12 B5 Ca2 170.41(14) . 3_455 ? O7 B5 Ca2 52.89(9) 3_455 3_455 ? Sr2 B5 Ca2 0.000(11) 3_455 3_455 ? O14 B6 O16 122.46(18) . 2_564 ? O14 B6 OH15 122.18(17) . 4_554 ? O16 B6 OH15 115.34(17) 2_564 4_554 ? OH19 B7 O17 121.38(19) 4 . ? OH19 B7 O18 116.92(18) 4 3 ? O17 B7 O18 121.67(18) . 3 ? O21 B8 O18 112.73(15) 3_445 . ? O21 B8 O11 107.35(14) 3_445 3_545 ? O18 B8 O11 111.36(15) . 3_545 ? O21 B8 O3 109.07(14) 3_445 . ? O18 B8 O3 110.86(15) . . ? O11 B8 O3 105.13(14) 3_545 . ? O21 B8 Sr2 65.25(9) 3_445 . ? O18 B8 Sr2 174.27(13) . . ? O11 B8 Sr2 74.31(10) 3_545 . ? O3 B8 Sr2 65.88(9) . . ? O20 B9 O9 109.66(15) . . ? O20 B9 O14 112.15(15) . . ? O9 B9 O14 111.03(16) . . ? O20 B9 O13 107.55(15) . . ? O9 B9 O13 105.87(15) . . ? O14 B9 O13 110.34(15) . . ? O20 B9 Sr1 64.92(9) . . ? O9 B9 Sr1 68.31(9) . . ? O14 B9 Sr1 175.94(13) . . ? O13 B9 Sr1 73.55(10) . . ? O21 B10 O17 111.00(15) . . ? O21 B10 O1 111.38(15) . 1_655 ? O17 B10 O1 108.61(15) . 1_655 ? O21 B10 O10 107.92(14) . . ? O17 B10 O10 108.90(15) . . ? O1 B10 O10 108.99(14) 1_655 . ? O21 B10 Sr1 60.48(8) . . ? O17 B10 Sr1 103.61(11) . . ? O1 B10 Sr1 147.24(12) 1_655 . ? O10 B10 Sr1 53.27(8) . . ? O20 B11 O16 113.50(15) 2_565 . ? O20 B11 O8 112.07(15) 2_565 4_455 ? O16 B11 O8 107.44(15) . 4_455 ? O20 B11 O12 107.46(14) 2_565 4 ? O16 B11 O12 107.23(15) . 4 ? O8 B11 O12 108.97(14) 4_455 4 ? O20 B11 Sr2 58.40(8) 2_565 4 ? O16 B11 Sr2 107.90(11) . 4 ? O8 B11 Sr2 143.98(12) 4_455 4 ? O12 B11 Sr2 53.09(8) 4 4 ? O20 B11 Ca2 58.40(8) 2_565 4 ? O16 B11 Ca2 107.90(11) . 4 ? O8 B11 Ca2 143.98(12) 4_455 4 ? O12 B11 Ca2 53.09(8) 4 4 ? Sr2 B11 Ca2 0.000(9) 4 4 ? B1 O1 B10 120.77(15) . 1_455 ? B1 O1 Sr1 103.20(11) . . ? B10 O1 Sr1 132.41(11) 1_455 . ? B1 O2 B4 120.93(15) 3 . ? B1 O2 Sr1 137.03(11) 3 . ? B4 O2 Sr1 100.83(10) . . ? B1 O3 B8 125.09(15) . . ? B1 O3 Sr2 117.35(11) . . ? B8 O3 Sr2 83.48(10) . . ? B1 O3 Sr1 87.62(10) . . ? B8 O3 Sr1 130.87(10) . . ? Sr2 O3 Sr1 115.47(5) . . ? B2 OH4 Sr1 99.20(12) . . ? B2 OH5 Sr1 100.55(12) . . ? B3 O7 B5 120.44(15) 3_445 3_545 ? B3 O7 Sr2 135.72(12) 3_445 . ? B5 O7 Sr2 101.09(11) 3_545 . ? B3 O8 B11 118.94(14) . 4_554 ? B3 O8 Sr2 104.10(11) . . ? B11 O8 Sr2 132.73(10) 4_554 . ? B3 O9 B9 127.58(15) . . ? B3 O9 Sr1 112.78(11) . . ? B9 O9 Sr1 83.48(10) . . ? B3 O9 Sr2 88.60(11) . . ? B9 O9 Sr2 135.02(11) . . ? Sr1 O9 Sr2 108.43(4) . . ? B4 O10 B10 121.63(14) 3_545 . ? B4 O10 Sr1 139.52(11) 3_545 . ? B10 O10 Sr1 98.84(10) . . ? B4 O11 B8 129.39(15) . 3_455 ? B4 O11 Sr1 93.39(10) . . ? B8 O11 Sr1 132.20(10) 3_455 . ? B4 O11 Sr2 115.98(11) . 3_455 ? B8 O11 Sr2 75.91(9) 3_455 3_455 ? Sr1 O11 Sr2 106.58(5) . 3_455 ? B4 O11 Ca2 115.98(11) . 3_455 ? B8 O11 Ca2 75.91(9) 3_455 3_455 ? Sr1 O11 Ca2 106.58(5) . 3_455 ? Sr2 O11 Ca2 0.000(11) 3_455 3_455 ? B5 O12 B11 120.72(14) . 4_454 ? B5 O12 Sr2 140.34(11) . . ? B11 O12 Sr2 98.79(10) 4_454 . ? B5 O13 B9 128.45(15) . . ? B5 O13 Ca2 93.95(10) . 3_455 ? B9 O13 Ca2 133.93(11) . 3_455 ? B5 O13 Sr2 93.95(10) . 3_455 ? B9 O13 Sr2 133.93(11) . 3_455 ? Ca2 O13 Sr2 0.000(5) 3_455 3_455 ? B5 O13 Sr1 113.84(11) . . ? B9 O13 Sr1 78.00(10) . . ? Ca2 O13 Sr1 102.93(4) 3_455 . ? Sr2 O13 Sr1 102.93(4) 3_455 . ? B6 O14 B9 119.05(15) . . ? B6 O16 B11 120.86(15) 2_565 . ? B7 O17 B10 122.68(15) . . ? B7 O18 B8 118.64(15) 3_445 . ? B11 O20 B9 115.45(14) 2_564 . ? B11 O20 Ca2 94.34(10) 2_564 3 ? B9 O20 Ca2 128.68(11) . 3 ? B11 O20 Sr2 94.34(10) 2_564 3 ? B9 O20 Sr2 128.68(11) . 3 ? Ca2 O20 Sr2 0.000(2) 3 3 ? B11 O20 Sr1 131.88(11) 2_564 . ? B9 O20 Sr1 86.77(10) . . ? Ca2 O20 Sr1 103.88(5) 3 . ? Sr2 O20 Sr1 103.88(5) 3 . ? B10 O21 B8 116.98(14) . 3 ? B10 O21 Ca2 134.16(11) . 3 ? B8 O21 Ca2 84.78(10) 3 3 ? B10 O21 Sr2 134.16(11) . 3 ? B8 O21 Sr2 84.78(10) 3 3 ? Ca2 O21 Sr2 0.000(5) 3 3 ? B10 O21 Sr1 92.01(10) . . ? B8 O21 Sr1 126.40(10) 3 . ? Ca2 O21 Sr1 106.98(5) 3 . ? Sr2 O21 Sr1 106.98(5) 3 . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 29.97 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.557 _refine_diff_density_min -0.592 _refine_diff_density_rms 0.098