data_pcab _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H4 Ca1.92 Fe2.25 Mn3.70 Na0.52 O26 P6 Sr0.08' _chemical_formula_weight 1030.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' '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' '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+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' '-x-1/2, y, z-1/2' 'x-1/2, -y-1/2, z' _cell_length_a 12.608(6) _cell_length_b 12.918(6) _cell_length_c 11.737(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1911.6(14) _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 3.581 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2001 _exptl_absorpt_coefficient_mu 5.413 _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 22813 _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_sigmaI/netI 0.0109 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 31.04 _reflns_number_total 3054 _reflns_number_gt 2910 _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^)+(0.0289P)^2^+1.1425P] 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 SHELXL _refine_ls_extinction_coef 0.00312(14) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3054 _refine_ls_number_parameters 213 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0204 _refine_ls_R_factor_gt 0.0194 _refine_ls_wR_factor_ref 0.0516 _refine_ls_wR_factor_gt 0.0511 _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_restrained_S_all 1.134 _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 P1 P 0.38842(3) 0.30026(2) 0.22840(3) 0.00772(8) Uani 1 1 d . . . P2 P 0.09897(3) 0.44383(2) 0.25647(3) 0.00800(8) Uani 1 1 d . . . P3 P 0.26554(3) 0.12411(2) 0.47787(3) 0.00941(8) Uani 1 1 d . . . M1 Mn 0.149389(17) 0.207772(16) 0.231449(18) 0.01075(7) Uani 0.9823(15) 1 d P . . M2 Fe 0.331896(16) 0.041711(14) 0.227892(16) 0.00751(7) Uani 0.9475(15) 1 d P . . M3A Mn 0.0022(3) 0.2979(6) 0.46398(10) 0.0197(7) Uani 0.464(14) 1 d P . . M3B Mn 0.0220(2) 0.2673(3) 0.45939(11) 0.0134(3) Uani 0.524(14) 1 d P . . Na Na -0.003(3) -0.005(3) -0.012(2) 0.033(3) Uani 0.280(3) 1 d P . . Sr Sr 0.26059(2) 0.375069(18) 0.49688(2) 0.01171(10) Uani 0.029(2) 1 d P . . Ca Ca 0.26059(2) 0.375069(18) 0.49688(2) 0.01171(10) Uani 0.971(2) 1 d P . . O1 O 0.49348(8) 0.27293(8) 0.28718(8) 0.01248(18) Uani 1 1 d . . . O2 O 0.40648(8) 0.33716(8) 0.10594(8) 0.01316(18) Uani 1 1 d . . . O3 O 0.31875(8) 0.20195(8) 0.22463(9) 0.01314(19) Uani 1 1 d . . . O4 O 0.33200(8) 0.38446(7) 0.29959(9) 0.01166(18) Uani 1 1 d . . . O5 O 0.16499(8) 0.54445(7) 0.25537(9) 0.01263(19) Uani 1 1 d . . . O6 O 0.15108(8) 0.36414(7) 0.17761(8) 0.01146(18) Uani 1 1 d . . . O7 O 0.09414(8) 0.40444(7) 0.37986(8) 0.01236(18) Uani 1 1 d . . . O8 O -0.01205(8) 0.46739(8) 0.20748(10) 0.0162(2) Uani 1 1 d . . . O9 O 0.19097(8) 0.20299(7) 0.42082(9) 0.01374(19) Uani 1 1 d . . . O10 O 0.35152(9) 0.18858(8) 0.54072(9) 0.0163(2) Uani 1 1 d . . . O11 O 0.20085(8) 0.05170(7) 0.55656(9) 0.01380(19) Uani 1 1 d . . . O12 O 0.32565(9) 0.05032(8) 0.39719(9) 0.0173(2) Uani 1 1 d . . . O13 O -0.02732(10) 0.11835(10) 0.48896(10) 0.0233(3) Uani 1 1 d D . . H1 H 0.004(3) 0.100(3) 0.5626(15) 0.087(9) Uiso 1 1 d D . . H2 H -0.005(3) 0.076(2) 0.424(2) 0.087(9) Uiso 1 1 d 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 P1 0.00723(14) 0.00816(14) 0.00779(14) -0.00093(10) -0.00011(10) -0.00002(10) P2 0.00746(14) 0.00811(14) 0.00844(14) 0.00008(10) -0.00086(10) 0.00023(10) P3 0.01246(16) 0.00766(15) 0.00809(14) -0.00016(9) -0.00055(11) -0.00006(10) M1 0.00877(11) 0.00950(11) 0.01398(12) 0.00217(7) 0.00111(7) 0.00077(6) M2 0.00710(10) 0.00780(10) 0.00763(11) -0.00038(6) -0.00013(6) 0.00020(6) M3A 0.0190(7) 0.0305(16) 0.0097(3) -0.0003(4) 0.0014(3) -0.0149(9) M3B 0.0165(4) 0.0139(7) 0.0097(2) -0.0011(3) -0.0012(2) -0.0046(5) Na 0.025(3) 0.042(6) 0.033(9) 0.024(7) -0.016(6) 0.001(3) Sr 0.01316(15) 0.01165(15) 0.01033(14) 0.00153(8) -0.00062(8) -0.00180(8) Ca 0.01316(15) 0.01165(15) 0.01033(14) 0.00153(8) -0.00062(8) -0.00180(8) O1 0.0085(4) 0.0172(5) 0.0118(4) -0.0002(3) -0.0020(3) 0.0025(3) O2 0.0158(4) 0.0145(4) 0.0092(4) 0.0006(3) 0.0016(3) 0.0016(3) O3 0.0102(4) 0.0106(4) 0.0186(5) -0.0010(3) 0.0001(3) -0.0021(3) O4 0.0099(4) 0.0133(4) 0.0117(4) -0.0038(3) 0.0008(3) 0.0014(3) O5 0.0150(5) 0.0085(4) 0.0143(4) 0.0000(3) 0.0002(3) -0.0018(3) O6 0.0124(4) 0.0105(4) 0.0114(4) -0.0019(3) 0.0008(3) 0.0006(3) O7 0.0144(4) 0.0132(4) 0.0095(4) 0.0017(3) 0.0004(3) -0.0011(3) O8 0.0104(4) 0.0198(5) 0.0185(5) 0.0001(4) -0.0035(4) 0.0041(4) O9 0.0185(5) 0.0110(4) 0.0117(4) 0.0012(3) 0.0003(4) 0.0042(3) O10 0.0194(5) 0.0161(5) 0.0135(4) -0.0017(4) -0.0013(4) -0.0076(4) O11 0.0173(5) 0.0116(4) 0.0125(4) 0.0026(3) -0.0015(4) -0.0033(3) O12 0.0214(5) 0.0180(5) 0.0124(4) -0.0034(4) -0.0025(4) 0.0088(4) O13 0.0208(6) 0.0342(7) 0.0150(5) 0.0069(4) 0.0020(4) 0.0061(5) _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 P1 O2 1.5313(11) . ? P1 O1 1.5346(11) . ? P1 O3 1.5448(12) . ? P1 O4 1.5451(11) . ? P1 M3B 3.3091(14) 8_665 ? P1 M3A 3.363(2) 8_665 ? P1 M3B 3.3800(15) 7_655 ? P1 M3A 3.3960(19) 7_655 ? P1 Ca 3.4421(10) 7_655 ? P1 Sr 3.4421(10) 7_655 ? P1 Sr 3.6689(11) . ? P2 O6 1.5324(11) . ? P2 O7 1.5363(11) . ? P2 O8 1.5436(12) . ? P2 O5 1.5436(11) . ? P2 Na 3.08(3) 2 ? P2 M3A 3.313(3) . ? P2 Na 3.32(2) 6_566 ? P2 M3B 3.4372(17) . ? P2 Sr 3.5921(10) . ? P2 Sr 3.6342(11) 7_655 ? P3 O9 1.5397(11) . ? P3 O12 1.5426(11) . ? P3 O11 1.5470(11) . ? P3 O10 1.5533(11) . ? P3 M3A 3.154(7) 8_665 ? P3 Ca 3.2475(15) 4_546 ? P3 Sr 3.2475(15) 4_546 ? P3 Sr 3.2502(15) . ? P3 Na 3.33(4) 3 ? P3 Na 3.42(4) 7_656 ? P3 M3B 3.532(4) 8_665 ? M1 O1 2.0866(13) 8_565 ? M1 O6 2.1166(13) . ? M1 O5 2.1245(14) 6_556 ? M1 O3 2.1381(15) . ? M1 O10 2.2523(13) 7_655 ? M1 O9 2.2844(13) . ? M1 M3B 3.214(3) . ? M1 M3A 3.500(5) . ? M1 M3A 3.676(3) 2_554 ? M1 Ca 3.6794(10) 7_655 ? M1 Sr 3.6794(10) 7_655 ? M1 M3B 3.869(3) 2_554 ? M2 O8 1.9855(14) 8_665 ? M2 O12 1.9918(13) . ? M2 O4 2.0568(14) 6_556 ? M2 O11 2.0570(12) 7_655 ? M2 O3 2.0769(14) . ? M2 O5 2.1138(15) 6_556 ? M2 Ca 3.5216(10) 6_556 ? M2 Sr 3.5216(10) 6_556 ? M3A M3B 0.471(4) . ? M3A O7 2.052(3) . ? M3A O2 2.0876(16) 7_656 ? M3A O10 2.110(5) 8_565 ? M3A O1 2.271(4) 8_565 ? M3A O13 2.367(7) . ? M3A Na 2.61(4) 6_566 ? M3A Na 2.69(4) 2 ? M3A O9 2.724(7) . ? M3A O12 3.069(8) 8_565 ? M3A P3 3.154(7) 8_565 ? M3A P1 3.363(2) 8_565 ? M3A P1 3.3960(19) 7_656 ? M3A Sr 3.428(3) . ? M3A M1 3.676(3) 2 ? M3A Sr 3.7978(19) 8_565 ? M3A Ca 3.7978(19) 8_565 ? M3B O13 2.052(3) . ? M3B O1 2.118(2) 8_565 ? M3B O2 2.1414(18) 7_656 ? M3B O7 2.199(2) . ? M3B O9 2.331(4) . ? M3B O10 2.420(4) 8_565 ? M3B Na 3.02(4) 6_566 ? M3B Na 3.09(4) 2 ? M3B P1 3.3091(14) 8_565 ? M3B Sr 3.3434(18) . ? M3B P1 3.3800(15) 7_656 ? M3B P3 3.532(4) 8_565 ? M3B Sr 3.8002(19) 8_565 ? M3B Ca 3.8002(19) 8_565 ? M3B M1 3.869(3) 2 ? Na O7 2.15(4) 2_554 ? Na O7 2.29(3) 6_556 ? Na O12 2.57(5) 7_655 ? Na M3A 2.61(4) 6_556 ? Na O12 2.61(5) 3_455 ? Na O2 2.62(4) 4_545 ? Na M3A 2.69(4) 2_554 ? Na O2 2.81(4) 8_565 ? Na M3B 3.02(4) 6_556 ? Na P2 3.08(3) 2_554 ? Na M3B 3.09(4) 2_554 ? Na P2 3.32(2) 6_556 ? Sr O6 2.3999(12) 7_656 ? Sr O11 2.4157(14) 4_556 ? Sr O4 2.4874(13) . ? Sr O2 2.5130(13) 7_656 ? Sr O7 2.5366(13) . ? Sr O9 2.5513(14) . ? Sr O13 2.6769(18) 8_665 ? Sr O10 2.7171(15) . ? Sr O12 2.8023(15) 4_556 ? Sr P3 3.2475(15) 4_556 ? O1 M1 2.0866(13) 8_665 ? O1 M3B 2.118(2) 8_665 ? O1 M3A 2.271(4) 8_665 ? O2 M3A 2.0876(16) 7_655 ? O2 M3B 2.1414(18) 7_655 ? O2 Ca 2.5130(13) 7_655 ? O2 Sr 2.5130(13) 7_655 ? O2 Na 2.62(4) 4 ? O2 Na 2.81(4) 8_665 ? O4 M2 2.0568(14) 6_566 ? O5 M2 2.1138(15) 6_566 ? O5 M1 2.1245(14) 6_566 ? O6 Ca 2.3999(12) 7_655 ? O6 Sr 2.3999(12) 7_655 ? O7 Na 2.15(4) 2 ? O7 Na 2.29(3) 6_566 ? O8 M2 1.9855(14) 8_565 ? O10 M3A 2.110(5) 8_665 ? O10 M1 2.2523(13) 7_656 ? O10 M3B 2.420(4) 8_665 ? O11 M2 2.0569(12) 7_656 ? O11 Ca 2.4157(14) 4_546 ? O11 Sr 2.4157(14) 4_546 ? O12 Na 2.57(5) 7_656 ? O12 Na 2.62(5) 3 ? O12 Ca 2.8023(15) 4_546 ? O12 Sr 2.8023(15) 4_546 ? O12 M3A 3.069(8) 8_665 ? O13 Ca 2.6769(18) 8_565 ? O13 Sr 2.6769(18) 8_565 ? O13 H1 0.9798(11) . ? O13 H2 0.9799(11) . ? 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 O2 P1 O1 111.43(6) . . ? O2 P1 O3 108.27(6) . . ? O1 P1 O3 108.33(6) . . ? O2 P1 O4 110.91(6) . . ? O1 P1 O4 108.44(6) . . ? O3 P1 O4 109.41(6) . . ? O2 P1 M3B 140.85(8) . 8_665 ? O1 P1 M3B 29.73(6) . 8_665 ? O3 P1 M3B 95.52(9) . 8_665 ? O4 P1 M3B 88.68(5) . 8_665 ? O2 P1 M3A 145.65(8) . 8_665 ? O1 P1 M3A 34.46(10) . 8_665 ? O3 P1 M3A 87.49(15) . 8_665 ? O4 P1 M3A 90.99(7) . 8_665 ? M3B P1 M3A 8.04(6) 8_665 8_665 ? O2 P1 M3B 27.48(6) . 7_655 ? O1 P1 M3B 95.89(6) . 7_655 ? O3 P1 M3B 93.42(9) . 7_655 ? O4 P1 M3B 138.39(6) . 7_655 ? M3B P1 M3B 124.20(3) 8_665 7_655 ? M3A P1 M3B 125.31(4) 8_665 7_655 ? O2 P1 M3A 23.75(7) . 7_655 ? O1 P1 M3A 93.35(6) . 7_655 ? O3 P1 M3A 101.38(15) . 7_655 ? O4 P1 M3A 133.42(11) . 7_655 ? M3B P1 M3A 122.66(4) 8_665 7_655 ? M3A P1 M3A 125.08(4) 8_665 7_655 ? M3B P1 M3A 7.96(6) 7_655 7_655 ? O2 P1 Ca 41.65(4) . 7_655 ? O1 P1 Ca 152.95(4) . 7_655 ? O3 P1 Ca 84.13(5) . 7_655 ? O4 P1 Ca 88.74(5) . 7_655 ? M3B P1 Ca 177.12(3) 8_665 7_655 ? M3A P1 Ca 171.02(13) 8_665 7_655 ? M3B P1 Ca 58.68(4) 7_655 7_655 ? M3A P1 Ca 60.18(4) 7_655 7_655 ? O2 P1 Sr 41.65(4) . 7_655 ? O1 P1 Sr 152.95(4) . 7_655 ? O3 P1 Sr 84.13(5) . 7_655 ? O4 P1 Sr 88.74(5) . 7_655 ? M3B P1 Sr 177.12(3) 8_665 7_655 ? M3A P1 Sr 171.02(13) 8_665 7_655 ? M3B P1 Sr 58.68(4) 7_655 7_655 ? M3A P1 Sr 60.18(4) 7_655 7_655 ? Ca P1 Sr 0.000(11) 7_655 7_655 ? O2 P1 Sr 142.13(4) . . ? O1 P1 Sr 93.08(5) . . ? O3 P1 Sr 89.50(4) . . ? O4 P1 Sr 31.56(4) . . ? M3B P1 Sr 65.76(4) 8_665 . ? M3A P1 Sr 65.21(3) 8_665 . ? M3B P1 Sr 169.17(2) 7_655 . ? M3A P1 Sr 164.92(11) 7_655 . ? Ca P1 Sr 111.36(3) 7_655 . ? Sr P1 Sr 111.36(3) 7_655 . ? O6 P2 O7 111.34(6) . . ? O6 P2 O8 107.23(6) . . ? O7 P2 O8 112.37(6) . . ? O6 P2 O5 109.23(6) . . ? O7 P2 O5 107.95(6) . . ? O8 P2 O5 108.65(6) . . ? O6 P2 Na 150.9(8) . 2 ? O7 P2 Na 40.2(8) . 2 ? O8 P2 Na 85.5(9) . 2 ? O5 P2 Na 90.3(8) . 2 ? O6 P2 M3A 102.69(14) . . ? O7 P2 M3A 26.33(4) . . ? O8 P2 M3A 92.99(10) . . ? O5 P2 M3A 133.15(7) . . ? Na P2 M3A 49.5(8) 2 . ? O6 P2 Na 147.5(7) . 6_566 ? O7 P2 Na 37.0(8) . 6_566 ? O8 P2 Na 86.9(8) . 6_566 ? O5 P2 Na 92.7(7) . 6_566 ? Na P2 Na 3.3(15) 2 6_566 ? M3A P2 Na 46.4(7) . 6_566 ? O6 P2 M3B 95.38(9) . . ? O7 P2 M3B 27.85(5) . . ? O8 P2 M3B 97.65(7) . . ? O5 P2 M3B 135.78(5) . . ? Na P2 M3B 56.4(8) 2 . ? M3A P2 M3B 7.71(7) . . ? Na P2 M3B 53.1(7) 6_566 . ? O6 P2 Sr 93.74(5) . . ? O7 P2 Sr 36.88(4) . . ? O8 P2 Sr 148.85(5) . . ? O5 P2 Sr 84.78(5) . . ? Na P2 Sr 66.0(8) 2 . ? M3A P2 Sr 59.38(6) . . ? Na P2 Sr 63.9(8) 6_566 . ? M3B P2 Sr 56.75(4) . . ? O6 P2 Sr 28.42(4) . 7_655 ? O7 P2 Sr 136.78(4) . 7_655 ? O8 P2 Sr 100.23(5) . 7_655 ? O5 P2 Sr 86.33(5) . 7_655 ? Na P2 Sr 174.0(8) 2 7_655 ? M3A P2 Sr 131.05(13) . 7_655 ? Na P2 Sr 172.7(8) 6_566 7_655 ? M3B P2 Sr 123.80(8) . 7_655 ? Sr P2 Sr 108.77(3) . 7_655 ? O9 P3 O12 116.23(6) . . ? O9 P3 O11 109.75(7) . . ? O12 P3 O11 104.58(7) . . ? O9 P3 O10 106.13(7) . . ? O12 P3 O10 106.26(7) . . ? O11 P3 O10 114.12(6) . . ? O9 P3 M3A 110.12(10) . 8_665 ? O12 P3 M3A 72.60(9) . 8_665 ? O11 P3 M3A 136.29(8) . 8_665 ? O10 P3 M3A 36.19(6) . 8_665 ? O9 P3 Ca 129.29(5) . 4_546 ? O12 P3 Ca 59.58(5) . 4_546 ? O11 P3 Ca 45.01(4) . 4_546 ? O10 P3 Ca 123.96(5) . 4_546 ? M3A P3 Ca 114.66(10) 8_665 4_546 ? O9 P3 Sr 129.29(5) . 4_546 ? O12 P3 Sr 59.58(5) . 4_546 ? O11 P3 Sr 45.01(4) . 4_546 ? O10 P3 Sr 123.96(5) . 4_546 ? M3A P3 Sr 114.66(10) 8_665 4_546 ? Ca P3 Sr 0.000(13) 4_546 4_546 ? O9 P3 Sr 50.06(4) . . ? O12 P3 Sr 131.91(5) . . ? O11 P3 Sr 123.51(5) . . ? O10 P3 Sr 56.36(5) . . ? M3A P3 Sr 72.73(10) 8_665 . ? Ca P3 Sr 168.497(14) 4_546 . ? Sr P3 Sr 168.497(14) 4_546 . ? O9 P3 Na 153.5(6) . 3 ? O12 P3 Na 49.8(5) . 3 ? O11 P3 Na 96.4(6) . 3 ? O10 P3 Na 65.1(7) . 3 ? M3A P3 Na 47.4(8) 8_665 3 ? Ca P3 Na 67.6(8) 4_546 3 ? Sr P3 Na 67.6(8) 4_546 3 ? Sr P3 Na 118.1(8) . 3 ? O9 P3 Na 150.5(5) . 7_656 ? O12 P3 Na 45.0(5) . 7_656 ? O11 P3 Na 98.3(6) . 7_656 ? O10 P3 Na 68.5(7) . 7_656 ? M3A P3 Na 48.0(7) 8_665 7_656 ? Ca P3 Na 66.7(7) 4_546 7_656 ? Sr P3 Na 66.7(7) 4_546 7_656 ? Sr P3 Na 119.9(8) . 7_656 ? Na P3 Na 4.9(10) 3 7_656 ? O9 P3 M3B 105.64(7) . 8_665 ? O12 P3 M3B 75.99(6) . 8_665 ? O11 P3 M3B 139.43(5) . 8_665 ? O10 P3 M3B 34.63(5) . 8_665 ? M3A P3 M3B 4.82(7) 8_665 8_665 ? Ca P3 M3B 119.47(4) 4_546 8_665 ? Sr P3 M3B 119.47(4) 4_546 8_665 ? Sr P3 M3B 68.01(4) . 8_665 ? Na P3 M3B 52.2(8) 3 8_665 ? Na P3 M3B 52.8(7) 7_656 8_665 ? O1 M1 O6 89.37(4) 8_565 . ? O1 M1 O5 100.55(4) 8_565 6_556 ? O6 M1 O5 165.58(4) . 6_556 ? O1 M1 O3 163.09(4) 8_565 . ? O6 M1 O3 90.71(4) . . ? O5 M1 O3 82.84(4) 6_556 . ? O1 M1 O10 108.66(4) 8_565 7_655 ? O6 M1 O10 78.95(4) . 7_655 ? O5 M1 O10 87.91(4) 6_556 7_655 ? O3 M1 O10 87.94(4) . 7_655 ? O1 M1 O9 85.09(4) 8_565 . ? O6 M1 O9 108.30(4) . . ? O5 M1 O9 83.17(4) 6_556 . ? O3 M1 O9 78.83(4) . . ? O10 M1 O9 164.84(4) 7_655 . ? O1 M1 M3B 40.51(4) 8_565 . ? O6 M1 M3B 91.45(7) . . ? O5 M1 M3B 102.90(7) 6_556 . ? O3 M1 M3B 122.59(4) . . ? O10 M1 M3B 148.35(6) 7_655 . ? O9 M1 M3B 46.46(6) . . ? O1 M1 M3A 38.40(4) 8_565 . ? O6 M1 M3A 85.45(11) . . ? O5 M1 M3A 108.82(11) 6_556 . ? O3 M1 M3A 124.78(5) . . ? O10 M1 M3A 144.01(9) 7_655 . ? O9 M1 M3A 51.09(9) . . ? M3B M1 M3A 6.39(5) . . ? O1 M1 M3A 77.30(8) 8_565 2_554 ? O6 M1 M3A 76.66(11) . 2_554 ? O5 M1 M3A 95.20(12) 6_556 2_554 ? O3 M1 M3A 119.12(7) . 2_554 ? O10 M1 M3A 31.40(8) 7_655 2_554 ? O9 M1 M3A 161.73(5) . 2_554 ? M3B M1 M3A 117.12(6) . 2_554 ? M3A M1 M3A 113.39(4) . 2_554 ? O1 M1 Ca 117.06(3) 8_565 7_655 ? O6 M1 Ca 38.09(3) . 7_655 ? O5 M1 Ca 127.53(3) 6_556 7_655 ? O3 M1 Ca 71.62(3) . 7_655 ? O10 M1 Ca 47.36(3) 7_655 7_655 ? O9 M1 Ca 132.31(3) . 7_655 ? M3B M1 Ca 129.53(6) . 7_655 ? M3A M1 Ca 123.48(11) . 7_655 ? M3A M1 Ca 62.17(5) 2_554 7_655 ? O1 M1 Sr 117.06(3) 8_565 7_655 ? O6 M1 Sr 38.09(3) . 7_655 ? O5 M1 Sr 127.53(3) 6_556 7_655 ? O3 M1 Sr 71.62(3) . 7_655 ? O10 M1 Sr 47.36(3) 7_655 7_655 ? O9 M1 Sr 132.31(3) . 7_655 ? M3B M1 Sr 129.53(6) . 7_655 ? M3A M1 Sr 123.48(11) . 7_655 ? M3A M1 Sr 62.17(5) 2_554 7_655 ? Ca M1 Sr 0.000(11) 7_655 7_655 ? O1 M1 M3B 73.89(5) 8_565 2_554 ? O6 M1 M3B 71.32(5) . 2_554 ? O5 M1 M3B 101.22(6) 6_556 2_554 ? O3 M1 M3B 122.00(4) . 2_554 ? O10 M1 M3B 35.52(5) 7_655 2_554 ? O9 M1 M3B 158.96(5) . 2_554 ? M3B M1 M3B 112.83(3) . 2_554 ? M3A M1 M3B 108.65(5) . 2_554 ? M3A M1 M3B 6.53(7) 2_554 2_554 ? Ca M1 M3B 60.39(3) 7_655 2_554 ? Sr M1 M3B 60.39(3) 7_655 2_554 ? O8 M2 O12 99.38(5) 8_665 . ? O8 M2 O4 85.52(4) 8_665 6_556 ? O12 M2 O4 102.22(4) . 6_556 ? O8 M2 O11 94.86(5) 8_665 7_655 ? O12 M2 O11 164.56(4) . 7_655 ? O4 M2 O11 84.76(4) 6_556 7_655 ? O8 M2 O3 97.81(4) 8_665 . ? O12 M2 O3 87.68(4) . . ? O4 M2 O3 168.95(4) 6_556 . ? O11 M2 O3 84.46(4) 7_655 . ? O8 M2 O5 177.08(4) 8_665 6_556 ? O12 M2 O5 82.35(4) . 6_556 ? O4 M2 O5 91.82(4) 6_556 6_556 ? O11 M2 O5 83.68(4) 7_655 6_556 ? O3 M2 O5 84.58(4) . 6_556 ? O8 M2 Ca 97.26(3) 8_665 6_556 ? O12 M2 Ca 140.48(4) . 6_556 ? O4 M2 Ca 43.86(3) 6_556 6_556 ? O11 M2 Ca 41.82(3) 7_655 6_556 ? O3 M2 Ca 125.10(3) . 6_556 ? O5 M2 Ca 79.96(3) 6_556 6_556 ? O8 M2 Sr 97.26(3) 8_665 6_556 ? O12 M2 Sr 140.48(4) . 6_556 ? O4 M2 Sr 43.86(3) 6_556 6_556 ? O11 M2 Sr 41.82(3) 7_655 6_556 ? O3 M2 Sr 125.10(3) . 6_556 ? O5 M2 Sr 79.96(3) 6_556 6_556 ? Ca M2 Sr 0.000(12) 6_556 6_556 ? M3B M3A O7 102.0(3) . . ? M3B M3A O2 90.2(4) . 7_656 ? O7 M3A O2 84.82(8) . 7_656 ? M3B M3A O10 126.6(4) . 8_565 ? O7 M3A O10 131.2(4) . 8_565 ? O2 M3A O10 97.80(16) 7_656 8_565 ? M3B M3A O1 65.3(3) . 8_565 ? O7 M3A O1 81.84(6) . 8_565 ? O2 M3A O1 148.7(3) 7_656 8_565 ? O10 M3A O1 112.31(8) 8_565 8_565 ? M3B M3A O13 43.5(3) . . ? O7 M3A O13 143.7(3) . . ? O2 M3A O13 103.1(2) 7_656 . ? O10 M3A O13 83.48(8) 8_565 . ? O1 M3A O13 73.19(18) 8_565 . ? M3B M3A Na 149.0(10) . 6_566 ? O7 M3A Na 57.4(6) . 6_566 ? O2 M3A Na 66.7(9) 7_656 6_566 ? O10 M3A Na 78.9(8) 8_565 6_566 ? O1 M3A Na 126.0(7) 8_565 6_566 ? O13 M3A Na 157.9(5) . 6_566 ? M3B M3A Na 147.8(9) . 2 ? O7 M3A Na 51.9(6) . 2 ? O2 M3A Na 70.9(9) 7_656 2 ? O10 M3A Na 82.7(8) 8_565 2 ? O1 M3A Na 119.9(6) 8_565 2 ? O13 M3A Na 164.0(5) . 2 ? Na M3A Na 6.4(10) 6_566 2 ? M3B M3A O9 30.4(2) . . ? O7 M3A O9 73.69(14) . . ? O2 M3A O9 77.07(17) 7_656 . ? O10 M3A O9 154.6(3) 8_565 . ? O1 M3A O9 72.01(19) 8_565 . ? O13 M3A O9 73.7(2) . . ? Na M3A O9 120.0(9) 6_566 . ? Na M3A O9 117.8(8) 2 . ? M3B M3A O12 153.2(3) . 8_565 ? O7 M3A O12 81.8(2) . 8_565 ? O2 M3A O12 116.7(3) 7_656 8_565 ? O10 M3A O12 53.33(17) 8_565 8_565 ? O1 M3A O12 89.36(14) 8_565 8_565 ? O13 M3A O12 122.92(9) . 8_565 ? Na M3A O12 54.1(10) 6_566 8_565 ? Na M3A O12 52.6(10) 2 8_565 ? O9 M3A O12 150.90(7) . 8_565 ? M3B M3A P3 140.9(3) . 8_565 ? O7 M3A P3 110.2(3) . 8_565 ? O2 M3A P3 113.8(2) 7_656 8_565 ? O10 M3A P3 25.76(10) 8_565 8_565 ? O1 M3A P3 97.47(12) 8_565 8_565 ? O13 M3A P3 99.07(6) . 8_565 ? Na M3A P3 69.8(10) 6_566 8_565 ? Na M3A P3 71.2(9) 2 8_565 ? O9 M3A P3 168.47(14) . 8_565 ? O12 M3A P3 28.67(7) 8_565 8_565 ? M3B M3A P2 101.5(2) . . ? O7 M3A P2 19.39(3) . . ? O2 M3A P2 104.22(9) 7_656 . ? O10 M3A P2 126.7(3) 8_565 . ? O1 M3A P2 64.87(5) 8_565 . ? O13 M3A P2 135.0(2) . . ? Na M3A P2 67.0(5) 6_566 . ? Na M3A P2 60.8(4) 2 . ? O9 M3A P2 78.33(7) . . ? O12 M3A P2 73.48(13) 8_565 . ? P3 M3A P2 101.81(19) 8_565 . ? M3B M3A P1 79.4(3) . 8_565 ? O7 M3A P1 95.64(5) . 8_565 ? O2 M3A P1 169.4(4) 7_656 8_565 ? O10 M3A P1 89.88(7) 8_565 8_565 ? O1 M3A P1 22.48(4) 8_565 8_565 ? O13 M3A P1 70.44(10) . 8_565 ? Na M3A P1 122.3(9) 6_566 8_565 ? Na M3A P1 117.6(8) 2 8_565 ? O9 M3A P1 92.87(16) . 8_565 ? O12 M3A P1 73.82(8) 8_565 8_565 ? P3 M3A P1 76.07(7) 8_565 8_565 ? P2 M3A P1 76.54(4) . 8_565 ? M3B M3A P1 84.1(3) . 7_656 ? O7 M3A P1 101.80(5) . 7_656 ? O2 M3A P1 17.18(5) 7_656 7_656 ? O10 M3A P1 88.55(7) 8_565 7_656 ? O1 M3A P1 149.2(3) 8_565 7_656 ? O13 M3A P1 87.68(13) . 7_656 ? Na M3A P1 78.8(8) 6_566 7_656 ? Na M3A P1 83.8(8) 2 7_656 ? O9 M3A P1 79.60(12) . 7_656 ? O12 M3A P1 121.5(2) 8_565 7_656 ? P3 M3A P1 109.51(13) 8_565 7_656 ? P2 M3A P1 121.15(5) . 7_656 ? P1 M3A P1 158.1(2) 8_565 7_656 ? M3B M3A Sr 75.7(3) . . ? O7 M3A Sr 47.37(6) . . ? O2 M3A Sr 46.81(5) 7_656 . ? O10 M3A Sr 141.58(17) 8_565 . ? O1 M3A Sr 105.44(14) 8_565 . ? O13 M3A Sr 114.9(3) . . ? Na M3A Sr 73.4(9) 6_566 . ? Na M3A Sr 72.4(9) 2 . ? O9 M3A Sr 47.31(6) . . ? O12 M3A Sr 122.16(18) 8_565 . ? P3 M3A Sr 143.2(2) 8_565 . ? P2 M3A Sr 64.37(2) . . ? P1 M3A Sr 127.41(11) 8_565 . ? P1 M3A Sr 60.58(4) 7_656 . ? M3B M3A M1 49.5(2) . . ? O7 M3A M1 63.17(12) . . ? O2 M3A M1 114.3(2) 7_656 . ? O10 M3A M1 146.92(7) 8_565 . ? O1 M3A M1 34.81(9) 8_565 . ? O13 M3A M1 81.6(2) . . ? Na M3A M1 120.3(5) 6_566 . ? Na M3A M1 114.4(5) 2 . ? O9 M3A M1 40.73(8) . . ? O12 M3A M1 113.45(7) 8_565 . ? P3 M3A M1 130.41(6) 8_565 . ? P2 M3A M1 54.60(4) . . ? P1 M3A M1 57.29(7) 8_565 . ? P1 M3A M1 120.03(18) 7_656 . ? Sr M3A M1 71.39(9) . . ? M3B M3A M1 110.9(3) . 2 ? O7 M3A M1 135.9(3) . 2 ? O2 M3A M1 67.05(8) 7_656 2 ? O10 M3A M1 33.79(3) 8_565 2 ? O1 M3A M1 138.34(6) 8_565 2 ? O13 M3A M1 78.04(4) . 2 ? Na M3A M1 79.9(5) 6_566 2 ? Na M3A M1 86.0(5) 2 2 ? O9 M3A M1 127.16(16) . 2 ? O12 M3A M1 81.58(14) 8_565 2 ? P3 M3A M1 58.01(8) 8_565 2 ? P2 M3A M1 146.2(3) . 2 ? P1 M3A M1 118.21(5) 8_565 2 ? P1 M3A M1 55.31(4) 7_656 2 ? Sr M3A M1 113.81(4) . 2 ? M1 M3A M1 159.2(2) . 2 ? M3B M3A Sr 86.7(3) . 8_565 ? O7 M3A Sr 153.69(14) . 8_565 ? O2 M3A Sr 120.27(6) 7_656 8_565 ? O10 M3A Sr 44.19(6) 8_565 8_565 ? O1 M3A Sr 79.45(7) 8_565 8_565 ? O13 M3A Sr 44.33(4) . 8_565 ? Na M3A Sr 122.3(8) 6_566 8_565 ? Na M3A Sr 125.1(9) 2 8_565 ? O9 M3A Sr 117.1(2) . 8_565 ? O12 M3A Sr 79.62(9) 8_565 8_565 ? P3 M3A Sr 54.81(4) 8_565 8_565 ? P2 M3A Sr 134.82(6) . 8_565 ? P1 M3A Sr 61.28(3) 8_565 8_565 ? P1 M3A Sr 103.77(5) 7_656 8_565 ? Sr M3A Sr 157.2(2) . 8_565 ? M1 M3A Sr 107.99(13) . 8_565 ? M1 M3A Sr 58.96(2) 2 8_565 ? M3B M3A Ca 86.7(3) . 8_565 ? O7 M3A Ca 153.69(14) . 8_565 ? O2 M3A Ca 120.27(6) 7_656 8_565 ? O10 M3A Ca 44.19(6) 8_565 8_565 ? O1 M3A Ca 79.45(7) 8_565 8_565 ? O13 M3A Ca 44.33(4) . 8_565 ? Na M3A Ca 122.3(8) 6_566 8_565 ? Na M3A Ca 125.1(9) 2 8_565 ? O9 M3A Ca 117.1(2) . 8_565 ? O12 M3A Ca 79.62(9) 8_565 8_565 ? P3 M3A Ca 54.81(4) 8_565 8_565 ? P2 M3A Ca 134.82(6) . 8_565 ? P1 M3A Ca 61.28(3) 8_565 8_565 ? P1 M3A Ca 103.77(5) 7_656 8_565 ? Sr M3A Ca 157.2(2) . 8_565 ? M1 M3A Ca 107.99(13) . 8_565 ? M1 M3A Ca 58.96(2) 2 8_565 ? Sr M3A Ca 0.000(11) 8_565 8_565 ? M3A M3B O13 127.4(3) . . ? M3A M3B O1 103.0(3) . 8_565 ? O13 M3B O1 83.10(11) . 8_565 ? M3A M3B O2 77.1(3) . 7_656 ? O13 M3B O2 112.77(8) . 7_656 ? O1 M3B O2 160.32(7) 8_565 7_656 ? M3A M3B O7 65.9(2) . . ? O13 M3B O7 162.30(19) . . ? O1 M3B O7 82.11(5) 8_565 . ? O2 M3B O7 80.06(8) 7_656 . ? M3A M3B O9 143.7(3) . . ? O13 M3B O9 88.62(17) . . ? O1 M3B O9 83.25(13) 8_565 . ? O2 M3B O9 85.51(9) 7_656 . ? O7 M3B O9 80.03(8) . . ? M3A M3B O10 44.4(3) . 8_565 ? O13 M3B O10 83.38(7) . 8_565 ? O1 M3B O10 106.45(10) 8_565 8_565 ? O2 M3B O10 87.58(13) 7_656 8_565 ? O7 M3B O10 110.17(19) . 8_565 ? O9 M3B O10 166.49(9) . 8_565 ? M3A M3B Na 26.4(9) . 6_566 ? O13 M3B Na 148.0(5) . 6_566 ? O1 M3B Na 114.5(6) 8_565 6_566 ? O2 M3B Na 58.0(8) 7_656 6_566 ? O7 M3B Na 49.0(5) . 6_566 ? O9 M3B Na 118.7(8) . 6_566 ? O10 M3B Na 66.4(7) 8_565 6_566 ? M3A M3B Na 27.5(8) . 2 ? O13 M3B Na 152.4(6) . 2 ? O1 M3B Na 109.6(6) 8_565 2 ? O2 M3B Na 61.8(7) 7_656 2 ? O7 M3B Na 44.1(5) . 2 ? O9 M3B Na 116.5(7) . 2 ? O10 M3B Na 69.7(6) 8_565 2 ? Na M3B Na 5.5(8) 6_566 2 ? M3A M3B M1 124.1(3) . . ? O13 M3B M1 93.90(14) . . ? O1 M3B M1 39.80(7) 8_565 . ? O2 M3B M1 124.01(10) 7_656 . ? O7 M3B M1 68.46(6) . . ? O9 M3B M1 45.28(6) . . ? O10 M3B M1 145.94(6) 8_565 . ? Na M3B M1 116.9(4) 6_566 . ? Na M3B M1 111.6(4) 2 . ? M3A M3B P1 92.6(3) . 8_565 ? O13 M3B P1 74.74(6) . 8_565 ? O1 M3B P1 21.06(4) 8_565 8_565 ? O2 M3B P1 169.6(2) 7_656 8_565 ? O7 M3B P1 94.31(5) . 8_565 ? O9 M3B P1 102.24(11) . 8_565 ? O10 M3B P1 86.16(7) 8_565 8_565 ? Na M3B P1 111.7(8) 6_566 8_565 ? Na M3B P1 108.1(8) 2 8_565 ? M1 M3B P1 60.60(5) . 8_565 ? M3A M3B Sr 96.5(2) . . ? O13 M3B Sr 129.88(16) . . ? O1 M3B Sr 112.38(8) 8_565 . ? O2 M3B Sr 48.71(4) 7_656 . ? O7 M3B Sr 49.35(4) . . ? O9 M3B Sr 49.60(5) . . ? O10 M3B Sr 130.47(13) 8_565 . ? Na M3B Sr 70.1(8) 6_566 . ? Na M3B Sr 69.2(8) 2 . ? M1 M3B Sr 76.10(6) . . ? P1 M3B Sr 132.50(5) 8_565 . ? M3A M3B P1 88.0(3) . 7_656 ? O13 M3B P1 93.52(6) . 7_656 ? O1 M3B P1 168.3(2) 8_565 7_656 ? O2 M3B P1 19.26(3) 7_656 7_656 ? O7 M3B P1 99.03(6) . 7_656 ? O9 M3B P1 85.48(6) . 7_656 ? O10 M3B P1 84.18(8) 8_565 7_656 ? Na M3B P1 73.9(7) 6_566 7_656 ? Na M3B P1 78.4(7) 2 7_656 ? M1 M3B P1 129.86(10) . 7_656 ? P1 M3B P1 165.60(4) 8_565 7_656 ? Sr M3B P1 61.59(2) . 7_656 ? M3A M3B P2 70.8(2) . . ? O13 M3B P2 145.59(11) . . ? O1 M3B P2 63.22(5) 8_565 . ? O2 M3B P2 99.10(7) 7_656 . ? O7 M3B P2 19.05(3) . . ? O9 M3B P2 81.02(5) . . ? O10 M3B P2 111.57(14) 8_565 . ? Na M3B P2 61.5(4) 6_566 . ? Na M3B P2 56.0(4) 2 . ? M1 M3B P2 56.00(3) . . ? P1 M3B P2 75.58(3) 8_565 . ? Sr M3B P2 63.96(2) . . ? P1 M3B P2 118.00(5) 7_656 . ? M3A M3B P3 34.3(3) . 8_565 ? O13 M3B P3 94.84(9) . 8_565 ? O1 M3B P3 90.02(9) 8_565 8_565 ? O2 M3B P3 99.71(15) 7_656 8_565 ? O7 M3B P3 94.85(14) . 8_565 ? O9 M3B P3 172.03(5) . 8_565 ? O10 M3B P3 21.39(5) 8_565 8_565 ? Na M3B P3 60.4(8) 6_566 8_565 ? Na M3B P3 61.8(8) 2 8_565 ? M1 M3B P3 127.13(5) . 8_565 ? P1 M3B P3 71.88(5) 8_565 8_565 ? Sr M3B P3 130.56(12) . 8_565 ? P1 M3B P3 101.44(9) 7_656 8_565 ? P2 M3B P3 92.14(9) . 8_565 ? M3A M3B P3 151.6(3) . . ? O13 M3B P3 76.47(13) . . ? O1 M3B P3 94.40(15) 8_565 . ? O2 M3B P3 78.97(10) 7_656 . ? O7 M3B P3 95.00(10) . . ? O9 M3B P3 17.59(4) . . ? O10 M3B P3 148.98(7) 8_565 . ? Na M3B P3 125.3(8) 6_566 . ? Na M3B P3 124.8(8) 2 . ? M1 M3B P3 59.99(7) . . ? P1 M3B P3 110.42(11) 8_565 . ? Sr M3B P3 55.76(6) . . ? P1 M3B P3 73.91(5) 7_656 . ? P2 M3B P3 98.18(7) . . ? P3 M3B P3 169.67(4) 8_565 . ? M3A M3B Sr 86.2(3) . 8_565 ? O13 M3B Sr 42.56(5) . 8_565 ? O1 M3B Sr 81.04(4) 8_565 8_565 ? O2 M3B Sr 118.43(8) 7_656 8_565 ? O7 M3B Sr 142.89(13) . 8_565 ? O9 M3B Sr 130.00(14) . 8_565 ? O10 M3B Sr 45.40(4) 8_565 8_565 ? Na M3B Sr 111.0(7) 6_566 8_565 ? Na M3B Sr 113.5(7) 2 8_565 ? M1 M3B Sr 114.46(6) . 8_565 ? P1 M3B Sr 61.68(3) 8_565 8_565 ? Sr M3B Sr 165.15(4) . 8_565 ? P1 M3B Sr 104.04(4) 7_656 8_565 ? P2 M3B Sr 130.25(6) . 8_565 ? P3 M3B Sr 52.47(5) 8_565 8_565 ? P3 M3B Sr 119.04(10) . 8_565 ? M3A M3B Ca 86.2(3) . 8_565 ? O13 M3B Ca 42.56(5) . 8_565 ? O1 M3B Ca 81.04(4) 8_565 8_565 ? O2 M3B Ca 118.43(8) 7_656 8_565 ? O7 M3B Ca 142.89(13) . 8_565 ? O9 M3B Ca 130.00(14) . 8_565 ? O10 M3B Ca 45.40(4) 8_565 8_565 ? Na M3B Ca 111.0(7) 6_566 8_565 ? Na M3B Ca 113.5(7) 2 8_565 ? M1 M3B Ca 114.46(6) . 8_565 ? P1 M3B Ca 61.68(3) 8_565 8_565 ? Sr M3B Ca 165.15(4) . 8_565 ? P1 M3B Ca 104.04(4) 7_656 8_565 ? P2 M3B Ca 130.25(6) . 8_565 ? P3 M3B Ca 52.47(5) 8_565 8_565 ? P3 M3B Ca 119.04(10) . 8_565 ? Sr M3B Ca 0.000(11) 8_565 8_565 ? M3A M3B M1 62.6(3) . 2 ? O13 M3B M1 76.65(6) . 2 ? O1 M3B M1 135.49(9) 8_565 2 ? O2 M3B M1 62.43(7) 7_656 2 ? O7 M3B M1 120.94(15) . 2 ? O9 M3B M1 134.47(7) . 2 ? O10 M3B M1 32.73(3) 8_565 2 ? Na M3B M1 72.2(4) 6_566 2 ? Na M3B M1 77.4(4) 2 2 ? M1 M3B M1 170.42(9) . 2 ? P1 M3B M1 114.44(7) 8_565 2 ? Sr M3B M1 111.05(6) . 2 ? P1 M3B M1 53.50(4) 7_656 2 ? P2 M3B M1 132.39(13) . 2 ? P3 M3B M1 53.47(5) 8_565 2 ? P3 M3B M1 118.08(5) . 2 ? Sr M3B M1 57.33(3) 8_565 2 ? Ca M3B M1 57.33(3) 8_565 2 ? O7 Na O7 173.0(18) 2_554 6_556 ? O7 Na O12 93.0(14) 2_554 7_655 ? O7 Na O12 87.7(13) 6_556 7_655 ? O7 Na M3A 136.6(14) 2_554 6_556 ? O7 Na M3A 48.9(8) 6_556 6_556 ? O12 Na M3A 109.8(16) 7_655 6_556 ? O7 Na O12 89.7(15) 2_554 3_455 ? O7 Na O12 88.8(13) 6_556 3_455 ? O12 Na O12 173.3(11) 7_655 3_455 ? M3A Na O12 71.9(11) 6_556 3_455 ? O7 Na O2 117.8(11) 2_554 4_545 ? O7 Na O2 68.9(12) 6_556 4_545 ? O12 Na O2 68.8(11) 7_655 4_545 ? M3A Na O2 47.0(8) 6_556 4_545 ? O12 Na O2 115.1(16) 3_455 4_545 ? O7 Na M3A 48.7(9) 2_554 2_554 ? O7 Na M3A 125.5(12) 6_556 2_554 ? O12 Na M3A 71.3(11) 7_655 2_554 ? M3A Na M3A 173.6(10) 6_556 2_554 ? O12 Na M3A 106.3(16) 3_455 2_554 ? O2 Na M3A 136.8(17) 4_545 2_554 ? O7 Na O2 67.0(12) 2_554 8_565 ? O7 Na O2 106.3(9) 6_556 8_565 ? O12 Na O2 110.2(15) 7_655 8_565 ? M3A Na O2 131.0(15) 6_556 8_565 ? O12 Na O2 65.4(10) 3_455 8_565 ? O2 Na O2 175.0(10) 4_545 8_565 ? M3A Na O2 44.6(7) 2_554 8_565 ? O7 Na M3B 139.5(13) 2_554 6_556 ? O7 Na M3B 46.4(8) 6_556 6_556 ? O12 Na M3B 105.3(15) 7_655 6_556 ? M3A Na M3B 4.60(16) 6_556 6_556 ? O12 Na M3B 76.2(11) 3_455 6_556 ? O2 Na M3B 43.9(7) 4_545 6_556 ? M3A Na M3B 171.8(10) 2_554 6_556 ? O2 Na M3B 133.8(14) 8_565 6_556 ? O7 Na P2 27.4(3) 2_554 2_554 ? O7 Na P2 159.3(18) 6_556 2_554 ? O12 Na P2 84.5(10) 7_655 2_554 ? M3A Na P2 116.5(10) 6_556 2_554 ? O12 Na P2 100.6(11) 3_455 2_554 ? O2 Na P2 90.4(8) 4_545 2_554 ? M3A Na P2 69.7(8) 2_554 2_554 ? O2 Na P2 94.4(12) 8_565 2_554 ? M3B Na P2 117.9(10) 6_556 2_554 ? O7 Na M3B 45.3(8) 2_554 2_554 ? O7 Na M3B 128.6(12) 6_556 2_554 ? O12 Na M3B 75.5(11) 7_655 2_554 ? M3A Na M3B 173.2(16) 6_556 2_554 ? O12 Na M3B 102.4(14) 3_455 2_554 ? O2 Na M3B 139.7(16) 4_545 2_554 ? M3A Na M3B 4.65(15) 2_554 2_554 ? O2 Na M3B 42.2(6) 8_565 2_554 ? M3B Na M3B 174.5(8) 6_556 2_554 ? P2 Na M3B 67.6(8) 2_554 2_554 ? O7 Na P2 149.4(17) 2_554 6_556 ? O7 Na P2 23.8(3) 6_556 6_556 ? O12 Na P2 95.5(10) 7_655 6_556 ? M3A Na P2 66.6(7) 6_556 6_556 ? O12 Na P2 79.1(8) 3_455 6_556 ? O2 Na P2 92.7(11) 4_545 6_556 ? M3A Na P2 107.1(9) 2_554 6_556 ? O2 Na P2 82.5(7) 8_565 6_556 ? M3B Na P2 65.4(7) 6_556 6_556 ? P2 Na P2 176.7(15) 2_554 6_556 ? M3B Na P2 109.2(9) 2_554 6_556 ? O6 Sr O11 101.05(4) 7_656 4_556 ? O6 Sr O4 131.13(4) 7_656 . ? O11 Sr O4 68.87(3) 4_556 . ? O6 Sr O2 85.83(4) 7_656 7_656 ? O11 Sr O2 119.01(3) 4_556 7_656 ? O4 Sr O2 141.91(3) . 7_656 ? O6 Sr O7 150.60(3) 7_656 . ? O11 Sr O7 83.38(4) 4_556 . ? O4 Sr O7 77.77(4) . . ? O2 Sr O7 67.14(4) 7_656 . ? O6 Sr O9 114.69(4) 7_656 . ? O11 Sr O9 143.26(4) 4_556 . ? O4 Sr O9 80.87(4) . . ? O2 Sr O9 73.74(4) 7_656 . ? O7 Sr O9 69.89(4) . . ? O6 Sr O13 64.47(4) 7_656 8_665 ? O11 Sr O13 76.12(4) 4_556 8_665 ? O4 Sr O13 66.71(4) . 8_665 ? O2 Sr O13 149.44(4) 7_656 8_665 ? O7 Sr O13 143.41(4) . 8_665 ? O9 Sr O13 111.05(4) . 8_665 ? O6 Sr O10 65.46(3) 7_656 . ? O11 Sr O10 143.29(4) 4_556 . ? O4 Sr O10 93.83(3) . . ? O2 Sr O10 94.84(4) 7_656 . ? O7 Sr O10 125.75(3) . . ? O9 Sr O10 55.87(4) . . ? O13 Sr O10 67.25(4) 8_665 . ? O6 Sr O12 80.53(4) 7_656 4_556 ? O11 Sr O12 55.27(4) 4_556 4_556 ? O4 Sr O12 120.94(4) . 4_556 ? O2 Sr O12 66.81(4) 7_656 4_556 ? O7 Sr O12 78.37(4) . 4_556 ? O9 Sr O12 136.52(4) . 4_556 ? O13 Sr O12 112.17(4) 8_665 4_556 ? O10 Sr O12 142.74(4) . 4_556 ? O6 Sr P3 91.41(2) 7_656 4_556 ? O11 Sr P3 26.93(3) 4_556 4_556 ? O4 Sr P3 94.21(2) . 4_556 ? O2 Sr P3 93.53(3) 7_656 4_556 ? O7 Sr P3 79.47(2) . 4_556 ? O9 Sr P3 149.34(3) . 4_556 ? O13 Sr P3 94.19(3) 8_665 4_556 ? O10 Sr P3 154.67(3) . 4_556 ? O12 Sr P3 28.34(2) 4_556 4_556 ? O6 Sr P3 89.60(2) 7_656 . ? O11 Sr P3 156.99(3) 4_556 . ? O4 Sr P3 88.73(2) . . ? O2 Sr P3 81.76(3) 7_656 . ? O7 Sr P3 97.35(2) . . ? O9 Sr P3 27.56(3) . . ? O13 Sr P3 90.58(3) 8_665 . ? O10 Sr P3 28.42(3) . . ? O12 Sr P3 147.53(3) 4_556 . ? P3 Sr P3 175.095(10) 4_556 . ? O6 Sr M3B 120.61(3) 7_656 . ? O11 Sr M3B 122.70(7) 4_556 . ? O4 Sr M3B 102.91(4) . . ? O2 Sr M3B 39.81(5) 7_656 . ? O7 Sr M3B 41.13(5) . . ? O9 Sr M3B 44.08(8) . . ? O13 Sr M3B 155.13(8) 8_665 . ? O10 Sr M3B 92.02(8) . . ? O12 Sr M3B 92.62(8) 4_556 . ? P3 Sr M3B 109.47(8) 4_556 . ? P3 Sr M3B 65.98(8) . . ? P1 O1 M1 130.14(7) . 8_665 ? P1 O1 M3B 129.22(9) . 8_665 ? M1 O1 M3B 99.69(10) 8_665 8_665 ? P1 O1 M3A 123.06(12) . 8_665 ? M1 O1 M3A 106.79(12) 8_665 8_665 ? M3B O1 M3A 11.65(8) 8_665 8_665 ? P1 O2 M3A 139.07(12) . 7_655 ? P1 O2 M3B 133.26(9) . 7_655 ? M3A O2 M3B 12.70(11) 7_655 7_655 ? P1 O2 Ca 114.47(6) . 7_655 ? M3A O2 Ca 95.91(9) 7_655 7_655 ? M3B O2 Ca 91.48(7) 7_655 7_655 ? P1 O2 Sr 114.47(6) . 7_655 ? M3A O2 Sr 95.91(9) 7_655 7_655 ? M3B O2 Sr 91.48(7) 7_655 7_655 ? Ca O2 Sr 0.000(16) 7_655 7_655 ? P1 O2 Na 135.1(6) . 4 ? M3A O2 Na 66.2(9) 7_655 4 ? M3B O2 Na 78.1(9) 7_655 4 ? Ca O2 Na 91.2(7) 7_655 4 ? Sr O2 Na 91.2(7) 7_655 4 ? P1 O2 Na 139.5(6) . 8_665 ? M3A O2 Na 64.6(9) 7_655 8_665 ? M3B O2 Na 76.0(8) 7_655 8_665 ? Ca O2 Na 86.7(6) 7_655 8_665 ? Sr O2 Na 86.7(6) 7_655 8_665 ? Na O2 Na 5.0(10) 4 8_665 ? P1 O3 M2 140.66(7) . . ? P1 O3 M1 122.54(6) . . ? M2 O3 M1 96.55(4) . . ? P1 O4 M2 127.64(6) . 6_566 ? P1 O4 Sr 129.47(6) . . ? M2 O4 Sr 101.18(4) 6_566 . ? P2 O5 M2 121.46(6) . 6_566 ? P2 O5 M1 141.79(7) . 6_566 ? M2 O5 M1 95.86(4) 6_566 6_566 ? P2 O6 M1 117.16(6) . . ? P2 O6 Ca 133.90(6) . 7_655 ? M1 O6 Ca 108.95(4) . 7_655 ? P2 O6 Sr 133.90(6) . 7_655 ? M1 O6 Sr 108.95(4) . 7_655 ? Ca O6 Sr 0.000(12) 7_655 7_655 ? P2 O7 M3A 134.27(7) . . ? P2 O7 Na 112.4(9) . 2 ? M3A O7 Na 79.4(10) . 2 ? P2 O7 M3B 133.11(7) . . ? M3A O7 M3B 12.08(11) . . ? Na O7 M3B 90.7(10) 2 . ? P2 O7 Na 119.1(10) . 6_566 ? M3A O7 Na 73.7(10) . 6_566 ? Na O7 Na 7.0(18) 2 6_566 ? M3B O7 Na 84.6(9) . 6_566 ? P2 O7 Sr 121.81(6) . . ? M3A O7 Sr 96.10(14) . . ? Na O7 Sr 102.3(12) 2 . ? M3B O7 Sr 89.52(7) . . ? Na O7 Sr 98.7(11) 6_566 . ? P2 O8 M2 147.35(7) . 8_565 ? P3 O9 M1 125.54(6) . . ? P3 O9 M3B 135.19(7) . . ? M1 O9 M3B 88.26(5) . . ? P3 O9 Sr 102.38(6) . . ? M1 O9 Sr 113.32(4) . . ? M3B O9 Sr 86.32(7) . . ? P3 O9 M3A 138.62(9) . . ? M1 O9 M3A 88.18(4) . . ? M3B O9 M3A 5.86(5) . . ? Sr O9 M3A 80.99(9) . . ? P3 O10 M3A 118.04(15) . 8_665 ? P3 O10 M1 121.84(6) . 7_656 ? M3A O10 M1 114.81(9) 8_665 7_656 ? P3 O10 M3B 123.98(8) . 8_665 ? M3A O10 M3B 8.98(13) 8_665 8_665 ? M1 O10 M3B 111.75(5) 7_656 8_665 ? P3 O10 Sr 95.22(6) . . ? M3A O10 Sr 103.04(17) 8_665 . ? M1 O10 Sr 95.08(4) 7_656 . ? M3B O10 Sr 95.23(8) 8_665 . ? P3 O11 M2 136.67(6) . 7_656 ? P3 O11 Ca 108.06(6) . 4_546 ? M2 O11 Ca 103.59(4) 7_656 4_546 ? P3 O11 Sr 108.06(6) . 4_546 ? M2 O11 Sr 103.59(4) 7_656 4_546 ? Ca O11 Sr 0.000(12) 4_546 4_546 ? P3 O12 M2 131.79(6) . . ? P3 O12 Na 109.9(6) . 7_656 ? M2 O12 Na 111.4(5) . 7_656 ? P3 O12 Na 103.4(6) . 3 ? M2 O12 Na 117.8(5) . 3 ? Na O12 Na 6.7(11) 7_656 3 ? P3 O12 Ca 92.08(6) . 4_546 ? M2 O12 Ca 114.39(5) . 4_546 ? Na O12 Ca 85.9(9) 7_656 4_546 ? Na O12 Ca 84.9(9) 3 4_546 ? P3 O12 Sr 92.08(6) . 4_546 ? M2 O12 Sr 114.39(5) . 4_546 ? Na O12 Sr 85.9(9) 7_656 4_546 ? Na O12 Sr 84.9(9) 3 4_546 ? Ca O12 Sr 0.000(12) 4_546 4_546 ? P3 O12 M3A 78.74(6) . 8_665 ? M2 O12 M3A 105.18(7) . 8_665 ? Na O12 M3A 56.0(10) 7_656 8_665 ? Na O12 M3A 54.0(10) 3 8_665 ? Ca O12 M3A 133.19(8) 4_546 8_665 ? Sr O12 M3A 133.19(8) 4_546 8_665 ? M3B O13 M3A 9.09(5) . . ? M3B O13 Ca 106.21(11) . 8_565 ? M3A O13 Ca 97.50(14) . 8_565 ? M3B O13 Sr 106.21(11) . 8_565 ? M3A O13 Sr 97.50(14) . 8_565 ? Ca O13 Sr 0.000(15) 8_565 8_565 ? M3B O13 H1 104(2) . . ? M3A O13 H1 106(2) . . ? Ca O13 H1 113(2) 8_565 . ? Sr O13 H1 113(2) 8_565 . ? M3B O13 H2 108(2) . . ? M3A O13 H2 114(2) . . ? Ca O13 H2 109(2) 8_565 . ? Sr O13 H2 109(2) 8_565 . ? H1 O13 H2 116(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O13 H1 O8 0.9798(11) 1.915(15) 2.8374(18) 156(3) 2 O13 H2 O8 0.9799(11) 2.086(12) 3.0259(19) 160(3) 6_556 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 31.04 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.532 _refine_diff_density_min -0.599 _refine_diff_density_rms 0.150