data_shelx _audit_creation_method 'SHELXL-2018/1' _shelx_SHELXL_version_number '2018/1' _chemical_name_common 'mengeite' _chemical_formula_sum 'Ba1.09 Mg0.63 Mn4.28 O24 P4' _chemical_formula_weight 910.84 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' 'H' 'H' 0.0000 0.0000 '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.4262(11) _cell_length_b 5.4274(11) _cell_length_c 16.387(3) _cell_angle_alpha 87.61(3) _cell_angle_beta 98.97(3) _cell_angle_gamma 110.56(3) _cell_volume 446.27(18) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7311 _cell_measurement_theta_min . _cell_measurement_theta_max . _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.389 _exptl_crystal_F_000 429 _exptl_transmission_factor_min 0.2733 _exptl_transmission_factor_max 0.4326 _exptl_crystal_size_max 0.035 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.005 _exptl_absorpt_coefficient_mu 5.835 _shelx_estimated_absorpt_T_min 0.2898 _shelx_estimated_absorpt_T_max 0.4326 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.273 _exptl_absorpt_correction_T_max 0.433 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71080 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'ADSC Quantum 210r' _diffrn_measurement_method '\f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8856 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.258 _diffrn_reflns_theta_max 29.572 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.911 _diffrn_measured_fraction_theta_full 0.930 _diffrn_reflns_Laue_measured_fraction_max 0.911 _diffrn_reflns_Laue_measured_fraction_full 0.930 _diffrn_reflns_point_group_measured_fraction_max 0.911 _diffrn_reflns_point_group_measured_fraction_full 0.930 _reflns_number_total 2301 _reflns_number_gt 2115 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+4.9733P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2018/1 (Sheldrick 2018)' _refine_ls_extinction_coef 0.019(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2301 _refine_ls_number_parameters 157 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0542 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1401 _refine_ls_wR_factor_gt 0.1362 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.000000 0.500000 0.500000 0.01203(19) Uani 1 2 d S . P . . Ba2 Ba 0.735(2) 0.815(3) 0.9470(7) 0.011(3) Uiso 0.045 1 d . . P . . M1 Mn 0.41797(16) 0.69830(15) 0.71131(5) 0.0090(2) Uani 1 1 d . . . . . M2 Mn 0.08482(17) 0.80490(15) 0.28733(5) 0.0101(2) Uani 1 1 d . . . . . M3(Mg) Mg 0.500000 0.500000 1.000000 0.0285(6) Uani 0.63 2 d S . P . . M3(Mn) Mn 0.500000 0.500000 1.000000 0.0285(6) Uani 0.28 2 d S . P . . P1 P 0.6145(3) 0.8347(3) 0.40731(9) 0.0090(3) Uani 1 1 d . . . . . P2 P 0.4499(3) 0.2269(3) 0.82570(9) 0.0107(3) Uani 1 1 d . . . . . O1 O 0.6840(9) 0.8143(8) 0.4999(3) 0.0148(8) Uani 1 1 d . . . . . O2 O 0.2505(8) 0.3209(8) 0.6368(3) 0.0112(8) Uani 1 1 d . . . . . O3 O 0.2796(8) 0.8729(8) 0.6200(3) 0.0102(7) Uani 1 1 d . . . . . O4 O 0.3076(8) 0.7162(8) 0.3790(3) 0.0105(8) Uani 1 1 d . . . . . O5 O 0.5201(11) 0.2206(10) 0.9192(3) 0.0225(10) Uani 1 1 d . . . . . O6 O 0.1446(9) 0.1072(8) 0.8008(3) 0.0142(8) Uani 1 1 d . . . . . O7 O 0.4170(9) 0.9330(8) 0.2166(3) 0.0141(8) Uani 1 1 d . . . . . O8 O 0.5558(9) 0.5192(8) 0.7985(3) 0.0126(8) Uani 1 1 d . . . . . OH9 O 0.0742(9) 0.5596(8) 0.7473(3) 0.0118(8) Uani 1 1 d . . . . . OH10 O 0.7642(9) 0.8307(8) 0.6737(3) 0.0116(8) Uani 1 1 d . . . . . OW11 O 0.7715(12) 0.8541(12) 0.9481(3) 0.0046(16) Uiso 1 1 d . . . . . OW12 O 0.1711(18) 0.5626(18) 0.9240(4) 0.051(2) 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 Ba 0.0148(3) 0.0120(3) 0.0118(3) 0.00191(15) 0.00133(17) 0.00821(18) M1 0.0090(4) 0.0065(4) 0.0121(4) 0.0019(3) 0.0016(3) 0.0034(3) M2 0.0103(4) 0.0068(4) 0.0136(4) 0.0018(3) 0.0018(3) 0.0037(3) M3 0.0393(16) 0.0287(13) 0.0224(12) 0.0001(10) 0.0032(11) 0.0183(12) M3 0.0393(16) 0.0287(13) 0.0224(12) 0.0001(10) 0.0032(11) 0.0183(12) P1 0.0093(6) 0.0067(6) 0.0113(6) 0.0017(4) 0.0016(5) 0.0033(5) P2 0.0118(7) 0.0091(6) 0.0122(6) 0.0010(5) 0.0015(5) 0.0052(5) O1 0.018(2) 0.0153(19) 0.0146(19) 0.0029(15) 0.0035(17) 0.0100(16) O2 0.0109(18) 0.0098(16) 0.0143(18) 0.0018(14) 0.0021(15) 0.0054(14) O3 0.0093(17) 0.0082(16) 0.0138(18) 0.0024(13) 0.0002(15) 0.0046(14) O4 0.0097(18) 0.0084(16) 0.0140(18) 0.0030(13) 0.0033(15) 0.0037(14) O5 0.032(3) 0.026(2) 0.013(2) 0.0033(17) 0.0030(19) 0.016(2) O6 0.0126(19) 0.0114(18) 0.020(2) 0.0030(15) 0.0037(17) 0.0060(15) O7 0.0126(19) 0.0075(16) 0.023(2) 0.0020(15) 0.0044(17) 0.0042(14) O8 0.0125(19) 0.0103(17) 0.0160(19) 0.0019(14) 0.0020(16) 0.0056(15) OH9 0.0131(19) 0.0088(16) 0.0151(19) 0.0017(14) 0.0043(16) 0.0053(14) OH10 0.0125(18) 0.0095(17) 0.0139(18) 0.0018(14) 0.0029(16) 0.0051(14) OW12 0.066(5) 0.087(6) 0.019(3) 0.001(3) 0.008(3) 0.052(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 Ba O3 2.740(4) 2_566 ? Ba O3 2.740(4) . ? Ba O4 2.748(4) 2_566 ? Ba O4 2.749(4) . ? Ba O2 2.760(4) 2_566 ? Ba O2 2.760(4) . ? Ba O1 2.812(5) 2_666 ? Ba O1 2.812(5) 1_455 ? Ba P1 3.3809(17) 2_666 ? Ba P1 3.3809(17) 1_455 ? Ba P1 3.7174(19) 2_566 ? Ba P1 3.7174(19) . ? Ba2 M3 2.000(13) . ? Ba2 O5 2.737(13) 2_667 ? Ba2 O8 2.817(13) . ? Ba2 O5 2.823(12) 1_565 ? Ba2 OW12 2.851(16) . ? Ba2 OW11 2.964(14) 2_777 ? Ba2 OW12 2.995(14) 2_667 ? Ba2 O5 3.048(14) . ? Ba2 O7 3.087(12) 2_676 ? Ba2 Ba2 3.16(3) 2_777 ? Ba2 OW12 3.196(14) 1_655 ? M1 O8 1.899(4) . ? M1 OH9 1.927(5) . ? M1 O3 1.932(4) . ? M1 OH10 1.950(5) . ? M1 O7 2.194(4) 2_676 ? M1 O2 2.251(4) . ? M1 M2 3.0701(16) 2_676 ? M1 M2 3.1115(17) 2_566 ? M2 O6 1.913(4) 2_566 ? M2 OH9 1.929(4) 2_566 ? M2 O4 1.932(4) . ? M2 OH10 1.948(4) 2_676 ? M2 O7 2.186(5) . ? M2 O2 2.255(5) 2_566 ? M3 O5 2.096(5) 2_667 ? M3 O5 2.096(5) . ? M3 OW12 2.133(7) . ? M3 OW12 2.133(7) 2_667 ? M3 OW11 2.203(6) 2_667 ? M3 OW11 2.203(6) . ? P1 O1 1.515(5) . ? P1 O2 1.557(5) 2_666 ? P1 O3 1.559(4) 2_676 ? P1 O4 1.560(4) . ? P2 O5 1.521(5) . ? P2 O6 1.545(5) . ? P2 O7 1.549(5) 2_666 ? P2 O8 1.558(4) . ? 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 O3 Ba O3 180.0 2_566 . ? O3 Ba O4 96.99(13) 2_566 2_566 ? O3 Ba O4 83.01(13) . 2_566 ? O3 Ba O4 83.01(13) 2_566 . ? O3 Ba O4 96.99(13) . . ? O4 Ba O4 180.0 2_566 . ? O3 Ba O2 64.81(12) 2_566 2_566 ? O3 Ba O2 115.19(12) . 2_566 ? O4 Ba O2 115.62(13) 2_566 2_566 ? O4 Ba O2 64.38(13) . 2_566 ? O3 Ba O2 115.19(12) 2_566 . ? O3 Ba O2 64.81(12) . . ? O4 Ba O2 64.38(13) 2_566 . ? O4 Ba O2 115.62(13) . . ? O2 Ba O2 180.0 2_566 . ? O3 Ba O1 76.30(13) 2_566 2_666 ? O3 Ba O1 103.70(13) . 2_666 ? O4 Ba O1 103.64(13) 2_566 2_666 ? O4 Ba O1 76.36(13) . 2_666 ? O2 Ba O1 126.66(13) 2_566 2_666 ? O2 Ba O1 53.35(13) . 2_666 ? O3 Ba O1 103.70(13) 2_566 1_455 ? O3 Ba O1 76.30(13) . 1_455 ? O4 Ba O1 76.36(13) 2_566 1_455 ? O4 Ba O1 103.64(13) . 1_455 ? O2 Ba O1 53.34(13) 2_566 1_455 ? O2 Ba O1 126.65(13) . 1_455 ? O1 Ba O1 180.00(18) 2_666 1_455 ? O3 Ba P1 95.85(9) 2_566 2_666 ? O3 Ba P1 84.15(9) . 2_666 ? O4 Ba P1 83.99(9) 2_566 2_666 ? O4 Ba P1 96.01(9) . 2_666 ? O2 Ba P1 152.97(10) 2_566 2_666 ? O2 Ba P1 27.03(10) . 2_666 ? O1 Ba P1 26.32(9) 2_666 2_666 ? O1 Ba P1 153.68(9) 1_455 2_666 ? O3 Ba P1 84.15(9) 2_566 1_455 ? O3 Ba P1 95.85(9) . 1_455 ? O4 Ba P1 96.01(9) 2_566 1_455 ? O4 Ba P1 83.99(9) . 1_455 ? O2 Ba P1 27.03(10) 2_566 1_455 ? O2 Ba P1 152.97(10) . 1_455 ? O1 Ba P1 153.68(9) 2_666 1_455 ? O1 Ba P1 26.32(9) 1_455 1_455 ? P1 Ba P1 180.00(5) 2_666 1_455 ? O3 Ba P1 80.01(10) 2_566 2_566 ? O3 Ba P1 99.99(10) . 2_566 ? O4 Ba P1 22.05(9) 2_566 2_566 ? O4 Ba P1 157.95(9) . 2_566 ? O2 Ba P1 95.48(10) 2_566 2_566 ? O2 Ba P1 84.52(10) . 2_566 ? O1 Ba P1 112.71(10) 2_666 2_566 ? O1 Ba P1 67.29(10) 1_455 2_566 ? P1 Ba P1 99.60(4) 2_666 2_566 ? P1 Ba P1 80.40(4) 1_455 2_566 ? O3 Ba P1 99.99(10) 2_566 . ? O3 Ba P1 80.01(10) . . ? O4 Ba P1 157.95(9) 2_566 . ? O4 Ba P1 22.05(9) . . ? O2 Ba P1 84.52(10) 2_566 . ? O2 Ba P1 95.48(10) . . ? O1 Ba P1 67.29(10) 2_666 . ? O1 Ba P1 112.71(10) 1_455 . ? P1 Ba P1 80.40(4) 2_666 . ? P1 Ba P1 99.60(4) 1_455 . ? P1 Ba P1 180.00(4) 2_566 . ? M3 Ba2 O5 49.6(3) . 2_667 ? M3 Ba2 O8 86.6(5) . . ? O5 Ba2 O8 128.9(5) 2_667 . ? M3 Ba2 O5 113.0(5) . 1_565 ? O5 Ba2 O5 77.4(3) 2_667 1_565 ? O8 Ba2 O5 103.8(4) . 1_565 ? M3 Ba2 OW12 48.4(3) . . ? O5 Ba2 OW12 62.1(3) 2_667 . ? O8 Ba2 OW12 69.2(3) . . ? O5 Ba2 OW12 73.9(3) 1_565 . ? M3 Ba2 OW11 116.6(4) . 2_777 ? O5 Ba2 OW11 87.3(3) 2_667 2_777 ? O8 Ba2 OW11 141.9(4) . 2_777 ? O5 Ba2 OW11 94.5(4) 1_565 2_777 ? OW12 Ba2 OW11 148.8(4) . 2_777 ? M3 Ba2 OW12 45.3(3) . 2_667 ? O5 Ba2 OW12 65.1(3) 2_667 2_667 ? O8 Ba2 OW12 105.0(4) . 2_667 ? O5 Ba2 OW12 141.8(5) 1_565 2_667 ? OW12 Ba2 OW12 93.7(4) . 2_667 ? OW11 Ba2 OW12 77.5(3) 2_777 2_667 ? M3 Ba2 O5 43.1(3) . . ? O5 Ba2 O5 92.7(4) 2_667 . ? O8 Ba2 O5 50.1(2) . . ? O5 Ba2 O5 135.1(5) 1_565 . ? OW12 Ba2 O5 63.1(3) . . ? OW11 Ba2 O5 129.0(3) 2_777 . ? OW12 Ba2 O5 57.0(3) 2_667 . ? M3 Ba2 O7 126.6(5) . 2_676 ? O5 Ba2 O7 122.5(4) 2_667 2_676 ? O8 Ba2 O7 59.2(2) . 2_676 ? O5 Ba2 O7 50.2(2) 1_565 2_676 ? OW12 Ba2 O7 79.9(3) . 2_676 ? OW11 Ba2 O7 115.2(4) 2_777 2_676 ? OW12 Ba2 O7 164.2(5) 2_667 2_676 ? O5 Ba2 O7 107.4(4) . 2_676 ? M3 Ba2 Ba2 119.0(6) . 2_777 ? O5 Ba2 Ba2 88.8(5) 2_667 2_777 ? O8 Ba2 Ba2 140.9(7) . 2_777 ? O5 Ba2 Ba2 93.1(5) 1_565 2_777 ? OW12 Ba2 Ba2 149.9(7) . 2_777 ? OW11 Ba2 Ba2 2.3(3) 2_777 2_777 ? OW12 Ba2 Ba2 79.8(5) 2_667 2_777 ? O5 Ba2 Ba2 130.8(6) . 2_777 ? O7 Ba2 Ba2 112.8(6) 2_676 2_777 ? M3 Ba2 OW12 95.5(4) . 1_655 ? O5 Ba2 OW12 127.8(4) 2_667 1_655 ? O8 Ba2 OW12 72.6(3) . 1_655 ? O5 Ba2 OW12 151.2(5) 1_565 1_655 ? OW12 Ba2 OW12 127.5(5) . 1_655 ? OW11 Ba2 OW12 75.2(3) 2_777 1_655 ? OW12 Ba2 OW12 63.1(3) 2_667 1_655 ? O5 Ba2 OW12 64.9(3) . 1_655 ? O7 Ba2 OW12 109.4(4) 2_676 1_655 ? Ba2 Ba2 OW12 75.6(4) 2_777 1_655 ? O8 M1 OH9 89.73(19) . . ? O8 M1 O3 178.07(19) . . ? OH9 M1 O3 91.05(18) . . ? O8 M1 OH10 90.01(19) . . ? OH9 M1 OH10 178.65(17) . . ? O3 M1 OH10 89.18(18) . . ? O8 M1 O7 91.01(18) . 2_676 ? OH9 M1 O7 98.98(18) . 2_676 ? O3 M1 O7 90.62(17) . 2_676 ? OH10 M1 O7 82.35(18) . 2_676 ? O8 M1 O2 89.08(17) . . ? OH9 M1 O2 81.35(17) . . ? O3 M1 O2 89.28(16) . . ? OH10 M1 O2 97.32(17) . . ? O7 M1 O2 179.66(18) 2_676 . ? O8 M1 M2 97.91(14) . 2_676 ? OH9 M1 M2 143.34(13) . 2_676 ? O3 M1 M2 82.50(13) . 2_676 ? OH10 M1 M2 38.01(13) . 2_676 ? O7 M1 M2 45.40(13) 2_676 2_676 ? O2 M1 M2 134.26(12) . 2_676 ? O8 M1 M2 81.49(14) . 2_566 ? OH9 M1 M2 36.22(13) . 2_566 ? O3 M1 M2 98.11(13) . 2_566 ? OH10 M1 M2 142.43(13) . 2_566 ? O7 M1 M2 133.97(13) 2_676 2_566 ? O2 M1 M2 46.37(12) . 2_566 ? M2 M1 M2 179.18(4) 2_676 2_566 ? O8 M1 Ba 135.00(13) . . ? OH9 M1 Ba 82.31(13) . . ? O3 M1 Ba 43.43(12) . . ? OH10 M1 Ba 96.95(13) . . ? O7 M1 Ba 133.95(12) 2_676 . ? O2 M1 Ba 45.97(10) . . ? M2 M1 Ba 114.60(4) 2_676 . ? M2 M1 Ba 66.21(4) 2_566 . ? O8 M1 Ba2 41.1(2) . . ? OH9 M1 Ba2 87.6(2) . . ? O3 M1 Ba2 140.7(2) . . ? OH10 M1 Ba2 93.0(2) . . ? O7 M1 Ba2 51.0(2) 2_676 . ? O2 M1 Ba2 129.2(2) . . ? M2 M1 Ba2 75.6(2) 2_676 . ? M2 M1 Ba2 103.6(2) 2_566 . ? Ba M1 Ba2 169.4(2) . . ? O6 M2 OH9 89.51(18) 2_566 2_566 ? O6 M2 O4 177.89(19) 2_566 . ? OH9 M2 O4 90.80(17) 2_566 . ? O6 M2 OH10 91.06(18) 2_566 2_676 ? OH9 M2 OH10 177.41(19) 2_566 2_676 ? O4 M2 OH10 88.54(17) . 2_676 ? O6 M2 O7 91.65(18) 2_566 . ? OH9 M2 O7 99.92(18) 2_566 . ? O4 M2 O7 90.35(18) . . ? OH10 M2 O7 82.59(17) 2_676 . ? O6 M2 O2 89.34(18) 2_566 2_566 ? OH9 M2 O2 81.21(17) 2_566 2_566 ? O4 M2 O2 88.64(17) . 2_566 ? OH10 M2 O2 96.27(17) 2_676 2_566 ? O7 M2 O2 178.50(16) . 2_566 ? O6 M2 M1 99.09(14) 2_566 2_676 ? OH9 M2 M1 144.25(14) 2_566 2_676 ? O4 M2 M1 81.85(12) . 2_676 ? OH10 M2 M1 38.06(13) 2_676 2_676 ? O7 M2 M1 45.60(12) . 2_676 ? O2 M2 M1 133.10(11) 2_566 2_676 ? O6 M2 M1 81.51(14) 2_566 2_566 ? OH9 M2 M1 36.18(14) 2_566 2_566 ? O4 M2 M1 97.53(12) . 2_566 ? OH10 M2 M1 141.48(14) 2_676 2_566 ? O7 M2 M1 135.03(12) . 2_566 ? O2 M2 M1 46.27(11) 2_566 2_566 ? M1 M2 M1 179.18(4) 2_676 2_566 ? O6 M2 Ba 134.85(15) 2_566 . ? OH9 M2 Ba 81.78(13) 2_566 . ? O4 M2 Ba 43.19(13) . . ? OH10 M2 Ba 96.05(13) 2_676 . ? O7 M2 Ba 133.46(12) . . ? O2 M2 Ba 45.60(10) 2_566 . ? M1 M2 Ba 113.62(4) 2_676 . ? M1 M2 Ba 65.58(4) 2_566 . ? Ba2 M3 Ba2 180.0 2_667 . ? Ba2 M3 O5 96.2(4) 2_667 2_667 ? Ba2 M3 O5 83.8(4) . 2_667 ? Ba2 M3 O5 83.8(4) 2_667 . ? Ba2 M3 O5 96.2(4) . . ? O5 M3 O5 180.0 2_667 . ? Ba2 M3 OW12 92.8(4) 2_667 . ? Ba2 M3 OW12 87.2(4) . . ? O5 M3 OW12 86.0(3) 2_667 . ? O5 M3 OW12 94.0(3) . . ? Ba2 M3 OW12 87.2(4) 2_667 2_667 ? Ba2 M3 OW12 92.8(4) . 2_667 ? O5 M3 OW12 94.0(3) 2_667 2_667 ? O5 M3 OW12 86.0(3) . 2_667 ? OW12 M3 OW12 180.0 . 2_667 ? Ba2 M3 OW11 3.0(4) 2_667 2_667 ? Ba2 M3 OW11 177.0(4) . 2_667 ? O5 M3 OW11 98.1(2) 2_667 2_667 ? O5 M3 OW11 81.9(2) . 2_667 ? OW12 M3 OW11 90.6(3) . 2_667 ? OW12 M3 OW11 89.4(3) 2_667 2_667 ? Ba2 M3 OW11 177.0(4) 2_667 . ? Ba2 M3 OW11 3.0(4) . . ? O5 M3 OW11 81.9(2) 2_667 . ? O5 M3 OW11 98.1(2) . . ? OW12 M3 OW11 89.4(3) . . ? OW12 M3 OW11 90.6(3) 2_667 . ? OW11 M3 OW11 180.0 2_667 . ? O1 P1 O2 109.0(2) . 2_666 ? O1 P1 O3 110.7(2) . 2_676 ? O2 P1 O3 108.0(2) 2_666 2_676 ? O1 P1 O4 111.3(3) . . ? O2 P1 O4 108.5(2) 2_666 . ? O3 P1 O4 109.3(2) 2_676 . ? O1 P1 Ba 55.38(18) . 1_655 ? O2 P1 Ba 53.66(15) 2_666 1_655 ? O3 P1 Ba 124.91(16) 2_676 1_655 ? O4 P1 Ba 125.59(15) . 1_655 ? O1 P1 Ba 69.87(19) . . ? O2 P1 Ba 122.12(17) 2_666 . ? O3 P1 Ba 127.00(18) 2_676 . ? O4 P1 Ba 41.41(16) . . ? Ba P1 Ba 99.60(4) 1_655 . ? O1 P1 Ba 69.95(18) . 1_665 ? O2 P1 Ba 121.43(17) 2_666 1_665 ? O3 P1 Ba 40.73(16) 2_676 1_665 ? O4 P1 Ba 126.89(17) . 1_665 ? Ba P1 Ba 99.47(4) 1_655 1_665 ? Ba P1 Ba 112.30(5) . 1_665 ? O5 P2 O6 109.6(3) . . ? O5 P2 O7 110.3(3) . 2_666 ? O6 P2 O7 109.3(3) . 2_666 ? O5 P2 O8 108.0(3) . . ? O6 P2 O8 110.4(2) . . ? O7 P2 O8 109.3(3) 2_666 . ? O5 P2 Ba2 50.8(3) . 1_545 ? O6 P2 Ba2 114.7(3) . 1_545 ? O7 P2 Ba2 60.9(3) 2_666 1_545 ? O8 P2 Ba2 134.5(3) . 1_545 ? O5 P2 Ba2 58.5(3) . . ? O6 P2 Ba2 119.9(3) . . ? O7 P2 Ba2 130.6(3) 2_666 . ? O8 P2 Ba2 49.9(3) . . ? Ba2 P2 Ba2 100.1(3) 1_545 . ? P1 O1 Ba 98.3(2) . 1_655 ? P1 O2 M1 132.0(2) 2_666 . ? P1 O2 M2 132.9(2) 2_666 2_566 ? M1 O2 M2 87.36(16) . 2_566 ? P1 O2 Ba 99.3(2) 2_666 . ? M1 O2 Ba 98.13(14) . . ? M2 O2 Ba 98.69(15) 2_566 . ? P1 O3 M1 130.0(2) 2_676 . ? P1 O3 Ba 117.5(2) 2_676 . ? M1 O3 Ba 107.59(16) . . ? P1 O4 M2 130.6(2) . . ? P1 O4 Ba 116.5(2) . . ? M2 O4 Ba 108.06(18) . . ? P2 O5 M3 123.8(3) . . ? P2 O5 Ba2 136.7(4) . 2_667 ? M3 O5 Ba2 46.6(3) . 2_667 ? P2 O5 Ba2 104.6(3) . 1_545 ? M3 O5 Ba2 131.1(3) . 1_545 ? Ba2 O5 Ba2 102.6(3) 2_667 1_545 ? P2 O5 Ba2 96.4(3) . . ? M3 O5 Ba2 40.7(2) . . ? Ba2 O5 Ba2 87.3(4) 2_667 . ? Ba2 O5 Ba2 135.1(5) 1_545 . ? P2 O6 M2 130.4(3) . 2_566 ? P2 O7 M2 131.0(2) 2_666 . ? P2 O7 M1 132.1(3) 2_666 2_676 ? M2 O7 M1 89.00(18) . 2_676 ? P2 O7 Ba2 93.1(3) 2_666 2_676 ? M2 O7 Ba2 110.5(3) . 2_676 ? M1 O7 Ba2 95.5(3) 2_676 2_676 ? P2 O8 M1 130.8(3) . . ? P2 O8 Ba2 105.0(3) . . ? M1 O8 Ba2 112.5(3) . . ? M1 OH9 M2 107.6(2) . 2_566 ? M2 OH10 M1 103.9(2) 2_676 . ? M3 OW11 Ba2 119.6(2) . 2_777 ? M3 OW12 Ba2 44.5(3) . . ? M3 OW12 Ba2 41.8(3) . 2_667 ? Ba2 OW12 Ba2 86.3(4) . 2_667 ? M3 OW12 Ba2 136.4(4) . 1_455 ? Ba2 OW12 Ba2 127.5(5) . 1_455 ? Ba2 OW12 Ba2 116.9(3) 2_667 1_455 ? _refine_diff_density_max 3.714 _refine_diff_density_min -2.732 _refine_diff_density_rms 0.333