# 1. SUBMISSION DETAILS _publ_contact_author ; YU, Jihong State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; _publ_contact_author_phone '86 431 5168608' _publ_contact_author_fax '86 431 5168608' _publ_contact_author_email 'jihong@mail.jlu.edu.cn' _publ_requested_journal 'Chem. Mater.' _publ_requested_coeditor_name ? # 2. TITLE AND AUTHOR LIST _publ_section_title ; Syntheses, Structures, Magnetic Properties, and Ionic Conductivities of a New Class of Transition-Metal Borophosphates Na5(H3O){M3II[B3O3(OH)]3(PO4)6}.2H2O (M = Mn, Co, Ni) ; loop_ _publ_author_name _publ_author_address 'YANG, Miao' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'YU, Jihong' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'DI, Jiancheng' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'Li, Jiyang' ; Stae Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'CHEN, Peng' ; Stae Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'FANG, Qianrong' ; Stae Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'CHEN, Yan' ; Stae Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'XU, Ruren' ; Stae Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; #============================================================ data_MnBPO-CJ25 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H10 B9 Mn3 Na5 O39 P6' _chemical_formula_weight 1196.96 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' '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P6(3)/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 11.9683(5) _cell_length_b 11.9683(5) _cell_length_c 12.1303(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1504.76(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description hexagonal-like _exptl_crystal_colour light-pink _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.642 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1174 _exptl_absorpt_coefficient_mu 1.785 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details none _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 10725 _diffrn_reflns_av_R_equivalents 0.0806 _diffrn_reflns_av_sigmaI/netI 0.0472 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 28.23 _reflns_number_total 1301 _reflns_number_gt 1025 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.5138P] 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_number_reflns 1301 _refine_ls_number_parameters 107 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.1336 _refine_ls_wR_factor_gt 0.1296 _refine_ls_goodness_of_fit_ref 1.214 _refine_ls_restrained_S_all 1.214 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.0000 0.5000 0.5000 0.0122(3) Uani 1 2 d S . . P1 P 0.18725(13) 0.37876(14) 0.53913(12) 0.0094(3) Uani 1 1 d . . . O1 O -0.0678(4) 0.5683(4) 0.6517(3) 0.0122(8) Uani 1 1 d . . . O2 O 0.3155(4) 0.4889(4) 0.5006(4) 0.0179(9) Uani 1 1 d . . . O3 O 0.0996(4) 0.4227(4) 0.5882(3) 0.0147(9) Uani 1 1 d . . . O4 O 0.1193(4) 0.2825(4) 0.4427(3) 0.0158(9) Uani 1 1 d . . . O5 O 0.2029(4) 0.2968(4) 0.6308(3) 0.0132(8) Uani 1 1 d . . . O6 O -0.1494(6) 0.3726(6) 0.7500 0.0243(15) Uani 1 2 d S . . O7 O 0.2665(5) 0.1795(5) 0.7500 0.0103(11) Uani 1 2 d S . . B1 B -0.0949(9) 0.5059(9) 0.7500 0.0124(18) Uani 1 2 d S . . B2 B 0.2966(6) 0.2502(6) 0.6492(6) 0.0130(12) Uani 1 1 d . . . Na1 Na 0.0165(4) 0.2869(4) 0.7500 0.0289(9) Uani 1 2 d S . . Na2 Na -0.3333 0.3333 0.5999(8) 0.024(2) Uani 0.50 3 d SP . . Na3 Na 0.3333 0.6667 0.5932(8) 0.0207(19) Uani 0.50 3 d SP . . O1W O 0.0000 0.0000 0.302(2) 0.072(10) Uani 0.50 3 d SP . . O3W O 0.3333 0.6667 0.7500 0.132(12) Uani 1 6 d S . . O2W O 0.0000 0.0000 0.5000 0.23(2) Uani 1 6 d S . . 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 Mn1 0.0128(6) 0.0139(6) 0.0127(6) -0.0021(5) -0.0025(5) 0.0087(5) P1 0.0100(6) 0.0109(6) 0.0086(6) 0.0004(5) -0.0014(5) 0.0063(6) O1 0.018(2) 0.014(2) 0.0089(19) -0.0009(16) -0.0021(16) 0.0108(17) O2 0.0137(19) 0.016(2) 0.024(2) 0.0017(19) 0.0015(19) 0.0078(16) O3 0.019(2) 0.021(2) 0.0133(19) 0.0013(17) 0.0032(17) 0.0164(18) O4 0.023(2) 0.017(2) 0.012(2) -0.0025(17) -0.0049(17) 0.0137(18) O5 0.019(2) 0.019(2) 0.0076(19) 0.0018(16) -0.0009(16) 0.0141(18) O6 0.024(3) 0.011(3) 0.030(4) 0.000 0.000 0.003(3) O7 0.011(3) 0.009(3) 0.011(3) 0.000 0.000 0.005(2) B1 0.011(4) 0.011(4) 0.014(4) 0.000 0.000 0.006(4) B2 0.012(3) 0.012(3) 0.012(3) 0.000(2) -0.002(2) 0.004(3) Na1 0.023(2) 0.030(2) 0.025(2) 0.000 0.000 0.0062(18) Na2 0.024(3) 0.024(3) 0.024(5) 0.000 0.000 0.0122(15) Na3 0.020(3) 0.020(3) 0.021(5) 0.000 0.000 0.0102(14) O1W 0.036(6) 0.036(6) 0.14(3) 0.000 0.000 0.018(3) O3W 0.083(11) 0.083(11) 0.23(4) 0.000 0.000 0.042(6) O2W 0.141(19) 0.141(19) 0.40(7) 0.000 0.000 0.070(9) _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 Mn1 O3 2.128(4) 7_566 ? Mn1 O3 2.128(4) . ? Mn1 O2 2.145(4) 9_556 ? Mn1 O2 2.145(4) 3_565 ? Mn1 O1 2.318(4) 7_566 ? Mn1 O1 2.318(4) . ? Mn1 Na3 3.635(3) 7_566 ? Mn1 Na3 3.635(3) . ? Mn1 Na2 3.661(3) 7_566 ? Mn1 Na2 3.661(3) . ? P1 O3 1.511(4) . ? P1 O2 1.513(4) . ? P1 O5 1.555(4) . ? P1 O4 1.556(4) . ? P1 Na3 3.055(3) . ? P1 Na1 3.112(3) . ? P1 Na2 3.428(5) 7_566 ? O1 B1 1.358(6) . ? O1 B2 1.505(7) 3_565 ? O2 Mn1 2.145(4) 2_665 ? O2 Na3 2.319(6) . ? O2 Na2 2.367(7) 7_566 ? O3 Na1 2.422(5) . ? O3 Na3 2.861(4) . ? O4 B2 1.476(8) 9_556 ? O5 B2 1.498(7) . ? O5 Na1 2.611(5) . ? O6 B1 1.389(11) . ? O6 Na1 2.652(8) . ? O6 Na2 2.711(8) . ? O6 Na2 2.711(8) 10_557 ? O7 B2 1.428(7) 10_557 ? O7 B2 1.428(7) . ? O7 Na1 2.369(7) 3 ? B1 O1 1.358(6) 10_557 ? B1 Na2 3.136(9) . ? B1 Na2 3.136(9) 10_557 ? B2 O4 1.476(8) 8_556 ? B2 O1 1.505(7) 2_665 ? Na1 O7 2.369(7) 2 ? Na1 O3 2.422(5) 10_557 ? Na1 O5 2.611(5) 10_557 ? Na1 P1 3.112(3) 10_557 ? Na2 Na3 2.342(13) 7_566 ? Na2 O2 2.367(7) 9_556 ? Na2 O2 2.367(7) 8_456 ? Na2 O2 2.367(7) 7_566 ? Na2 O6 2.711(8) 3_455 ? Na2 O6 2.711(8) 2_565 ? Na2 B1 3.136(9) 3_455 ? Na2 B1 3.136(9) 2_565 ? Na2 P1 3.428(5) 9_556 ? Na2 P1 3.428(5) 8_456 ? Na3 O3W 1.902(9) . ? Na3 O2 2.319(6) 3_565 ? Na3 O2 2.319(6) 2_665 ? Na3 Na2 2.342(13) 7_566 ? Na3 O3 2.861(4) 3_565 ? Na3 O3 2.861(4) 2_665 ? Na3 P1 3.055(2) 3_565 ? Na3 P1 3.055(2) 2_665 ? O1W O1W 1.27(6) 10_556 ? O3W Na3 1.902(9) 10_557 ? 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 Mn1 O3 180.000(1) 7_566 . ? O3 Mn1 O2 88.95(16) 7_566 9_556 ? O3 Mn1 O2 91.05(16) . 9_556 ? O3 Mn1 O2 91.05(16) 7_566 3_565 ? O3 Mn1 O2 88.95(16) . 3_565 ? O2 Mn1 O2 180.0(3) 9_556 3_565 ? O3 Mn1 O1 97.20(14) 7_566 7_566 ? O3 Mn1 O1 82.80(14) . 7_566 ? O2 Mn1 O1 87.90(15) 9_556 7_566 ? O2 Mn1 O1 92.10(16) 3_565 7_566 ? O3 Mn1 O1 82.80(14) 7_566 . ? O3 Mn1 O1 97.20(14) . . ? O2 Mn1 O1 92.10(15) 9_556 . ? O2 Mn1 O1 87.90(15) 3_565 . ? O1 Mn1 O1 180.000(1) 7_566 . ? O3 Mn1 Na3 51.85(13) 7_566 7_566 ? O3 Mn1 Na3 128.15(13) . 7_566 ? O2 Mn1 Na3 37.10(13) 9_556 7_566 ? O2 Mn1 Na3 142.90(13) 3_565 7_566 ? O1 Mn1 Na3 92.37(16) 7_566 7_566 ? O1 Mn1 Na3 87.63(16) . 7_566 ? O3 Mn1 Na3 128.15(13) 7_566 . ? O3 Mn1 Na3 51.85(13) . . ? O2 Mn1 Na3 142.90(13) 9_556 . ? O2 Mn1 Na3 37.10(13) 3_565 . ? O1 Mn1 Na3 87.63(16) 7_566 . ? O1 Mn1 Na3 92.37(16) . . ? Na3 Mn1 Na3 180.0 7_566 . ? O3 Mn1 Na2 106.95(15) 7_566 7_566 ? O3 Mn1 Na2 73.05(15) . 7_566 ? O2 Mn1 Na2 142.16(13) 9_556 7_566 ? O2 Mn1 Na2 37.84(13) 3_565 7_566 ? O1 Mn1 Na2 56.72(15) 7_566 7_566 ? O1 Mn1 Na2 123.28(15) . 7_566 ? Na3 Mn1 Na2 142.6(2) 7_566 7_566 ? Na3 Mn1 Na2 37.4(2) . 7_566 ? O3 Mn1 Na2 73.05(15) 7_566 . ? O3 Mn1 Na2 106.95(15) . . ? O2 Mn1 Na2 37.84(13) 9_556 . ? O2 Mn1 Na2 142.16(13) 3_565 . ? O1 Mn1 Na2 123.28(15) 7_566 . ? O1 Mn1 Na2 56.72(15) . . ? Na3 Mn1 Na2 37.4(2) 7_566 . ? Na3 Mn1 Na2 142.6(2) . . ? Na2 Mn1 Na2 180.0 7_566 . ? O3 P1 O2 113.4(2) . . ? O3 P1 O5 105.1(2) . . ? O2 P1 O5 112.4(2) . . ? O3 P1 O4 111.0(2) . . ? O2 P1 O4 109.9(3) . . ? O5 P1 O4 104.7(2) . . ? O3 P1 Na3 68.18(18) . . ? O2 P1 Na3 47.5(2) . . ? O5 P1 Na3 112.1(2) . . ? O4 P1 Na3 142.1(2) . . ? O3 P1 Na1 49.55(18) . . ? O2 P1 Na1 139.7(2) . . ? O5 P1 Na1 56.93(17) . . ? O4 P1 Na1 110.39(18) . . ? Na3 P1 Na1 97.27(17) . . ? O3 P1 Na2 86.45(18) . 7_566 ? O2 P1 Na2 35.59(16) . 7_566 ? O5 P1 Na2 145.49(19) . 7_566 ? O4 P1 Na2 101.0(2) . 7_566 ? Na3 P1 Na2 41.9(2) . 7_566 ? Na1 P1 Na2 132.41(14) . 7_566 ? B1 O1 B2 118.3(5) . 3_565 ? B1 O1 Mn1 122.1(4) . . ? B2 O1 Mn1 117.5(3) 3_565 . ? P1 O2 Mn1 128.3(2) . 2_665 ? P1 O2 Na3 103.7(2) . . ? Mn1 O2 Na3 108.99(18) 2_665 . ? P1 O2 Na2 122.6(2) . 7_566 ? Mn1 O2 Na2 108.39(18) 2_665 7_566 ? Na3 O2 Na2 60.0(3) . 7_566 ? P1 O3 Mn1 126.2(2) . . ? P1 O3 Na1 102.1(2) . . ? Mn1 O3 Na1 124.6(2) . . ? P1 O3 Na3 82.47(19) . . ? Mn1 O3 Na3 92.36(17) . . ? Na1 O3 Na3 122.1(3) . . ? B2 O4 P1 127.0(4) 9_556 . ? B2 O5 P1 133.6(4) . . ? B2 O5 Na1 133.0(3) . . ? P1 O5 Na1 93.14(19) . . ? B1 O6 Na1 115.6(5) . . ? B1 O6 Na2 94.2(4) . . ? Na1 O6 Na2 129.27(19) . . ? B1 O6 Na2 94.2(4) . 10_557 ? Na1 O6 Na2 129.27(19) . 10_557 ? Na2 O6 Na2 84.4(4) . 10_557 ? B2 O7 B2 117.9(6) 10_557 . ? B2 O7 Na1 117.6(3) 10_557 3 ? B2 O7 Na1 117.6(3) . 3 ? O1 B1 O1 122.9(7) 10_557 . ? O1 B1 O6 118.5(4) 10_557 . ? O1 B1 O6 118.5(4) . . ? O1 B1 Na2 139.5(6) 10_557 . ? O1 B1 Na2 74.9(3) . . ? O6 B1 Na2 59.6(3) . . ? O1 B1 Na2 74.9(3) 10_557 10_557 ? O1 B1 Na2 139.5(6) . 10_557 ? O6 B1 Na2 59.6(3) . 10_557 ? Na2 B1 Na2 71.0(4) . 10_557 ? O7 B2 O4 108.8(5) . 8_556 ? O7 B2 O5 109.5(5) . . ? O4 B2 O5 107.9(5) 8_556 . ? O7 B2 O1 110.9(5) . 2_665 ? O4 B2 O1 110.2(5) 8_556 2_665 ? O5 B2 O1 109.4(5) . 2_665 ? O7 Na1 O3 123.01(14) 2 10_557 ? O7 Na1 O3 123.01(14) 2 . ? O3 Na1 O3 108.2(3) 10_557 . ? O7 Na1 O5 116.0(2) 2 10_557 ? O3 Na1 O5 57.70(13) 10_557 10_557 ? O3 Na1 O5 111.3(2) . 10_557 ? O7 Na1 O5 116.0(2) 2 . ? O3 Na1 O5 111.3(2) 10_557 . ? O3 Na1 O5 57.70(13) . . ? O5 Na1 O5 67.2(2) 10_557 . ? O7 Na1 O6 80.6(2) 2 . ? O3 Na1 O6 82.89(16) 10_557 . ? O3 Na1 O6 82.89(16) . . ? O5 Na1 O6 140.40(15) 10_557 . ? O5 Na1 O6 140.40(15) . . ? O7 Na1 P1 120.04(9) 2 10_557 ? O3 Na1 P1 28.34(10) 10_557 10_557 ? O3 Na1 P1 116.87(18) . 10_557 ? O5 Na1 P1 29.93(9) 10_557 10_557 ? O5 Na1 P1 92.50(15) . 10_557 ? O6 Na1 P1 110.48(12) . 10_557 ? O7 Na1 P1 120.04(9) 2 . ? O3 Na1 P1 116.87(18) 10_557 . ? O3 Na1 P1 28.34(10) . . ? O5 Na1 P1 92.50(15) 10_557 . ? O5 Na1 P1 29.93(9) . . ? O6 Na1 P1 110.48(12) . . ? P1 Na1 P1 110.58(13) 10_557 . ? Na3 Na2 O2 59.0(2) 7_566 9_556 ? Na3 Na2 O2 59.0(2) 7_566 8_456 ? O2 Na2 O2 95.9(3) 9_556 8_456 ? Na3 Na2 O2 59.0(2) 7_566 7_566 ? O2 Na2 O2 95.9(3) 9_556 7_566 ? O2 Na2 O2 95.9(3) 8_456 7_566 ? Na3 Na2 O6 132.21(18) 7_566 . ? O2 Na2 O6 74.83(16) 9_556 . ? O2 Na2 O6 144.1(2) 8_456 . ? O2 Na2 O6 119.32(18) 7_566 . ? Na3 Na2 O6 132.21(18) 7_566 3_455 ? O2 Na2 O6 119.32(18) 9_556 3_455 ? O2 Na2 O6 74.83(16) 8_456 3_455 ? O2 Na2 O6 144.1(2) 7_566 3_455 ? O6 Na2 O6 79.8(3) . 3_455 ? Na3 Na2 O6 132.21(18) 7_566 2_565 ? O2 Na2 O6 144.1(2) 9_556 2_565 ? O2 Na2 O6 119.32(18) 8_456 2_565 ? O2 Na2 O6 74.83(16) 7_566 2_565 ? O6 Na2 O6 79.8(3) . 2_565 ? O6 Na2 O6 79.8(3) 3_455 2_565 ? Na3 Na2 B1 125.51(18) 7_566 . ? O2 Na2 B1 81.23(18) 9_556 . ? O2 Na2 B1 170.3(3) 8_456 . ? O2 Na2 B1 93.66(19) 7_566 . ? O6 Na2 B1 26.2(2) . . ? O6 Na2 B1 98.4(3) 3_455 . ? O6 Na2 B1 65.2(2) 2_565 . ? Na3 Na2 B1 125.51(18) 7_566 3_455 ? O2 Na2 B1 93.66(19) 9_556 3_455 ? O2 Na2 B1 81.23(18) 8_456 3_455 ? O2 Na2 B1 170.3(3) 7_566 3_455 ? O6 Na2 B1 65.2(2) . 3_455 ? O6 Na2 B1 26.2(2) 3_455 3_455 ? O6 Na2 B1 98.4(3) 2_565 3_455 ? B1 Na2 B1 89.7(2) . 3_455 ? Na3 Na2 B1 125.51(18) 7_566 2_565 ? O2 Na2 B1 170.3(3) 9_556 2_565 ? O2 Na2 B1 93.66(19) 8_456 2_565 ? O2 Na2 B1 81.23(18) 7_566 2_565 ? O6 Na2 B1 98.4(3) . 2_565 ? O6 Na2 B1 65.2(2) 3_455 2_565 ? O6 Na2 B1 26.2(2) 2_565 2_565 ? B1 Na2 B1 89.7(2) . 2_565 ? B1 Na2 B1 89.7(2) 3_455 2_565 ? Na3 Na2 P1 60.53(14) 7_566 9_556 ? O2 Na2 P1 21.84(11) 9_556 9_556 ? O2 Na2 P1 78.94(19) 8_456 9_556 ? O2 Na2 P1 111.1(3) 7_566 9_556 ? O6 Na2 P1 81.53(12) . 9_556 ? O6 Na2 P1 101.20(12) 3_455 9_556 ? O6 Na2 P1 160.8(2) 2_565 9_556 ? B1 Na2 P1 95.84(16) . 9_556 ? B1 Na2 P1 77.57(13) 3_455 9_556 ? B1 Na2 P1 166.0(2) 2_565 9_556 ? Na3 Na2 P1 60.53(14) 7_566 8_456 ? O2 Na2 P1 111.1(3) 9_556 8_456 ? O2 Na2 P1 21.84(11) 8_456 8_456 ? O2 Na2 P1 78.94(19) 7_566 8_456 ? O6 Na2 P1 160.8(2) . 8_456 ? O6 Na2 P1 81.53(12) 3_455 8_456 ? O6 Na2 P1 101.20(12) 2_565 8_456 ? B1 Na2 P1 166.0(2) . 8_456 ? B1 Na2 P1 95.84(16) 3_455 8_456 ? B1 Na2 P1 77.57(13) 2_565 8_456 ? P1 Na2 P1 97.88(19) 9_556 8_456 ? O3W Na3 O2 119.0(2) . 3_565 ? O3W Na3 O2 119.0(2) . 2_665 ? O2 Na3 O2 98.5(3) 3_565 2_665 ? O3W Na3 O2 119.0(2) . . ? O2 Na3 O2 98.5(3) 3_565 . ? O2 Na3 O2 98.5(3) 2_665 . ? O3W Na3 Na2 180.000(4) . 7_566 ? O2 Na3 Na2 61.0(2) 3_565 7_566 ? O2 Na3 Na2 61.0(2) 2_665 7_566 ? O2 Na3 Na2 61.0(2) . 7_566 ? O3W Na3 O3 91.2(2) . 3_565 ? O2 Na3 O3 57.26(13) 3_565 3_565 ? O2 Na3 O3 69.70(14) 2_665 3_565 ? O2 Na3 O3 149.0(4) . 3_565 ? Na2 Na3 O3 88.8(2) 7_566 3_565 ? O3W Na3 O3 91.2(2) . . ? O2 Na3 O3 69.70(14) 3_565 . ? O2 Na3 O3 149.0(4) 2_665 . ? O2 Na3 O3 57.26(13) . . ? Na2 Na3 O3 88.8(2) 7_566 . ? O3 Na3 O3 119.956(16) 3_565 . ? O3W Na3 O3 91.2(2) . 2_665 ? O2 Na3 O3 149.0(4) 3_565 2_665 ? O2 Na3 O3 57.26(13) 2_665 2_665 ? O2 Na3 O3 69.70(14) . 2_665 ? Na2 Na3 O3 88.8(2) 7_566 2_665 ? O3 Na3 O3 119.956(16) 3_565 2_665 ? O3 Na3 O3 119.956(15) . 2_665 ? O3W Na3 P1 102.39(17) . 3_565 ? O2 Na3 P1 28.76(11) 3_565 3_565 ? O2 Na3 P1 88.08(16) 2_665 3_565 ? O2 Na3 P1 126.8(3) . 3_565 ? Na2 Na3 P1 77.61(17) 7_566 3_565 ? O3 Na3 P1 29.35(8) 3_565 3_565 ? O3 Na3 P1 92.31(9) . 3_565 ? O3 Na3 P1 144.87(16) 2_665 3_565 ? O3W Na3 P1 102.39(17) . . ? O2 Na3 P1 88.08(16) 3_565 . ? O2 Na3 P1 126.8(3) 2_665 . ? O2 Na3 P1 28.76(11) . . ? Na2 Na3 P1 77.61(17) 7_566 . ? O3 Na3 P1 144.87(16) 3_565 . ? O3 Na3 P1 29.35(8) . . ? O3 Na3 P1 92.31(9) 2_665 . ? P1 Na3 P1 115.52(12) 3_565 . ? O3W Na3 P1 102.39(17) . 2_665 ? O2 Na3 P1 126.8(3) 3_565 2_665 ? O2 Na3 P1 28.76(11) 2_665 2_665 ? O2 Na3 P1 88.08(17) . 2_665 ? Na2 Na3 P1 77.61(17) 7_566 2_665 ? O3 Na3 P1 92.31(9) 3_565 2_665 ? O3 Na3 P1 144.87(16) . 2_665 ? O3 Na3 P1 29.35(8) 2_665 2_665 ? P1 Na3 P1 115.52(12) 3_565 2_665 ? P1 Na3 P1 115.52(12) . 2_665 ? O3W Na3 Mn1 108.12(14) . . ? O2 Na3 Mn1 33.91(10) 3_565 . ? O2 Na3 Mn1 127.2(3) 2_665 . ? O2 Na3 Mn1 76.93(15) . . ? Na2 Na3 Mn1 71.88(14) 7_566 . ? O3 Na3 Mn1 87.60(10) 3_565 . ? O3 Na3 Mn1 35.79(9) . . ? O3 Na3 Mn1 146.5(2) 2_665 . ? P1 Na3 Mn1 58.40(6) 3_565 . ? P1 Na3 Mn1 57.47(6) . . ? P1 Na3 Mn1 149.5(3) 2_665 . ? Na3 O3W Na3 180.000(3) . 10_557 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.23 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.791 _refine_diff_density_min -0.861 _refine_diff_density_rms 0.159