# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _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@jlu.edu.cn _publ_requested_coeditor_name ? # 2. TITLE AND AUTHOR LIST _publ_section_title ; A New Open-Framework Manganese Borophosphate Synthesized by Using Boric Acid Flux Method ; loop_ _publ_author_name _publ_author_address 'Weiting, YANG' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'Jiyang, LI' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'Jin, XU' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'Lei, WANG' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'Jinghong, YU' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; 'Ruren, XU' ; State Key Lab of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun 130012 P. R. China ; #============================================================ data_MnBPO-CJ31 _database_code_depnum_ccdc_archive 'CCDC 798536' #TrackingRef '- MnBPO-CJ31.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'H35 B6 Mn3 N6 O43 P9' _chemical_formula_sum 'H35 B6 Mn3 N6 O43 P9' _chemical_formula_weight 1315.75 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' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 23.756(4) _cell_length_b 14.302(2) _cell_length_c 12.3243(19) _cell_angle_alpha 90.00 _cell_angle_beta 92.207(2) _cell_angle_gamma 90.00 _cell_volume 4184.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6261 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.22 _exptl_crystal_description rod _exptl_crystal_colour light _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.089 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2644 _exptl_absorpt_coefficient_mu 1.370 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 9.00cm _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 15138 _diffrn_reflns_av_R_equivalents 0.0362 _diffrn_reflns_av_sigmaI/netI 0.0714 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 28.40 _reflns_number_total 10093 _reflns_number_gt 9317 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.1114P)^2^+5.1944P] 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 0.009(18) _refine_ls_number_reflns 10093 _refine_ls_number_parameters 606 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0625 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.1625 _refine_ls_wR_factor_gt 0.1583 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.004 _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 0.97027(3) -0.09954(5) 0.25151(6) 0.01368(17) Uani 1 1 d . . . Mn2 Mn 0.81196(3) 0.22229(5) 0.23113(6) 0.01372(17) Uani 1 1 d . . . Mn3 Mn 0.76579(3) 0.30784(5) 0.73415(7) 0.01520(17) Uani 1 1 d . . . P1 P 1.0000 -0.01508(13) 0.5000 0.0138(3) Uani 1 2 d S . . P2 P 0.94144(6) 0.12065(9) 0.21789(11) 0.0140(3) Uani 1 1 d . . . P3 P 1.0000 -0.06435(13) 0.0000 0.0142(4) Uani 1 2 d S . . P4 P 0.87814(5) 0.16302(9) 0.75982(11) 0.0131(3) Uani 1 1 d . . . P5 P 0.77495(6) 0.44530(9) 0.22945(11) 0.0127(2) Uani 1 1 d . . . P6 P 0.77737(6) 0.20677(10) 0.49343(11) 0.0147(3) Uani 1 1 d . . . P7 P 0.74588(6) 0.24904(9) -0.01152(11) 0.0146(3) Uani 1 1 d . . . P8 P 1.10672(6) -0.17439(9) 0.29319(11) 0.0147(3) Uani 1 1 d . . . P9 P 0.63444(6) 0.24112(9) 0.71150(11) 0.0157(3) Uani 1 1 d . . . P10 P 0.71926(6) 0.04360(10) 0.22744(12) 0.0196(3) Uani 1 1 d . . . B1 B 1.0329(2) 0.0924(4) 0.3364(5) 0.0133(10) Uani 1 1 d . . . B2 B 1.0391(2) 0.0690(4) 0.1427(4) 0.0136(11) Uani 1 1 d . . . B3 B 0.7081(3) 0.1278(4) -0.1736(5) 0.0136(10) Uani 1 1 d . . . B4 B 0.6955(2) 0.3149(4) 0.1682(5) 0.0134(10) Uani 1 1 d . . . B5 B 0.6898(3) 0.2050(4) 0.3342(5) 0.0158(11) Uani 1 1 d . . . B6 B 0.7776(2) 0.0891(4) 0.6770(5) 0.0132(10) Uani 1 1 d . . . O1 O 1.13223(16) -0.2620(3) 0.3498(3) 0.0202(8) Uani 1 1 d . . . O2 O 1.13502(17) -0.1619(3) 0.1823(3) 0.0198(8) Uani 1 1 d . . . O3 O 1.04429(17) -0.1840(3) 0.2799(4) 0.0251(9) Uani 1 1 d . . . O4 O 1.12601(19) -0.0900(3) 0.3667(4) 0.0244(9) Uani 1 1 d . . . H4 H 1.1139 -0.0411 0.3399 0.080 Uiso 1 1 calc . . . O5 O 0.92452(18) -0.2272(3) 0.2670(4) 0.0254(9) Uani 1 1 d . . . O6 O 0.9697(2) -0.1227(3) 0.0818(3) 0.0238(9) Uani 1 1 d . . . O7 O 0.95464(16) -0.0001(3) -0.0582(3) 0.0161(7) Uani 1 1 d . . . O8 O 0.96531(17) -0.0729(3) 0.4188(3) 0.0186(8) Uani 1 1 d . . . O9 O 1.04257(15) 0.0507(3) 0.4436(3) 0.0150(7) Uani 1 1 d . . . O10 O 0.97676(16) 0.1384(3) 0.3283(3) 0.0158(7) Uani 1 1 d . . . O11 O 0.98654(15) 0.1279(3) 0.1284(3) 0.0170(8) Uani 1 1 d . . . O12 O 0.91578(17) 0.0236(3) 0.2192(3) 0.0189(8) Uani 1 1 d . . . O13 O 1.03897(16) 0.0250(3) 0.2496(3) 0.0130(7) Uani 1 1 d . . . O14 O 0.92325(16) 0.1691(3) 0.6711(3) 0.0176(8) Uani 1 1 d . . . O15 O 0.91062(16) 0.1319(3) 0.8653(3) 0.0175(8) Uani 1 1 d . . . O16 O 0.85036(17) 0.2561(3) 0.7753(3) 0.0201(8) Uani 1 1 d . . . O17 O 0.83609(17) 0.0823(3) 0.7261(4) 0.0208(8) Uani 1 1 d . . . O18 O 0.7862(2) 0.4488(3) 0.7242(4) 0.0339(11) Uani 1 1 d . . . O19 O 0.74704(19) 0.3245(3) 0.9024(3) 0.0215(8) Uani 1 1 d . . . O20 O 0.74481(16) 0.1517(3) 0.7392(3) 0.0149(7) Uani 1 1 d . . . O21 O 0.7877(2) 0.2893(3) 0.5659(4) 0.0315(11) Uani 1 1 d . . . O22 O 0.7810(2) 0.1146(3) 0.5622(3) 0.0237(9) Uani 1 1 d . . . O23 O 0.81899(17) 0.1977(3) 0.4044(3) 0.0199(8) Uani 1 1 d . . . O24 O 0.71546(19) 0.2089(5) 0.4445(4) 0.0437(15) Uani 1 1 d . . . O25 O 0.74625(16) 0.4935(3) 0.3267(3) 0.0146(7) Uani 1 1 d . . . O26 O 0.80247(17) 0.5250(3) 0.1652(3) 0.0180(8) Uani 1 1 d . . . O27 O 0.67724(18) 0.3168(3) 0.6937(4) 0.0232(9) Uani 1 1 d . . . O28 O 0.6305(2) 0.1765(3) 0.6054(4) 0.0286(10) Uani 1 1 d . . . H28 H 0.6621 0.1579 0.5914 0.080 Uiso 1 1 calc . . . O29 O 0.65321(16) 0.1749(3) 0.8091(3) 0.0185(8) Uani 1 1 d . . . O30 O 0.72803(17) 0.4032(3) 0.1527(3) 0.0166(7) Uani 1 1 d . . . O31 O 0.81789(17) 0.3751(3) 0.2663(3) 0.0189(8) Uani 1 1 d . . . O32 O 0.69404(16) 0.2650(3) 0.0631(3) 0.0182(8) Uani 1 1 d . . . O33 O 0.73258(18) 0.1519(3) -0.0637(3) 0.0203(8) Uani 1 1 d . . . O34 O 0.79950(17) 0.2413(3) 0.0591(3) 0.0203(8) Uani 1 1 d . . . O35 O 0.6867(3) 0.0406(5) 0.1117(5) 0.0588(19) Uani 1 1 d . . . H35 H 0.6888 0.0919 0.0825 0.080 Uiso 1 1 calc . . . O36 O 0.6849(2) 0.1090(3) 0.3001(6) 0.0510(17) Uani 1 1 d . . . O37 O 0.77765(18) 0.0799(3) 0.2129(4) 0.0243(9) Uani 1 1 d . . . O38 O 0.89954(17) 0.1998(3) 0.2049(3) 0.0201(8) Uani 1 1 d . . . O39 O 0.71970(16) 0.2609(3) 0.2580(3) 0.0143(7) Uani 1 1 d . . . O1W O 0.8297(3) 0.4709(5) 0.5097(6) 0.0553(16) Uani 1 1 d . . . O2W O 0.9249(3) 0.2714(5) 0.4642(5) 0.0493(15) Uani 1 1 d . . . O3W O 0.9189(3) 0.7094(5) 0.0086(5) 0.0491(14) Uani 1 1 d . . . O4W O 0.6538(2) 0.4872(4) 0.5883(4) 0.0354(11) Uani 1 1 d . . . N1 N 0.8749(5) 0.3643(9) 0.9691(9) 0.084(4) Uani 1 1 d . . . N2 N 1.0000 0.3037(15) 0.0000 0.22(2) Uani 1 2 d S . . N3 N 1.0080(5) 0.5711(8) 0.3461(10) 0.090(4) Uani 1 1 d . . . N4 N 1.0469(6) 0.4910(10) 0.5237(12) 0.122(6) Uani 1 1 d . . . N5 N 1.0189(4) 0.6495(6) 0.1785(7) 0.058(2) Uani 1 1 d . . . N6 N 0.0000 0.7330(7) 0.5000 0.054(3) Uani 1 2 d S . . N7 N 0.8370(3) 0.9926(8) 0.0373(6) 0.062(3) 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 Mn1 0.0167(4) 0.0112(4) 0.0130(3) 0.0002(3) -0.0001(3) 0.0002(3) Mn2 0.0154(4) 0.0103(4) 0.0154(4) 0.0004(3) 0.0004(3) 0.0017(3) Mn3 0.0190(4) 0.0080(3) 0.0187(4) 0.0005(3) 0.0018(3) 0.0009(3) P1 0.0179(9) 0.0120(8) 0.0115(8) 0.000 0.0015(6) 0.000 P2 0.0125(6) 0.0113(6) 0.0181(6) 0.0017(5) -0.0010(5) 0.0011(5) P3 0.0188(9) 0.0131(8) 0.0105(8) 0.000 -0.0004(6) 0.000 P4 0.0134(6) 0.0107(6) 0.0152(6) -0.0009(5) -0.0003(5) 0.0022(5) P5 0.0166(6) 0.0055(6) 0.0160(6) 0.0001(4) 0.0006(5) -0.0003(5) P6 0.0185(6) 0.0135(6) 0.0122(6) 0.0023(5) 0.0010(5) 0.0010(5) P7 0.0178(6) 0.0120(6) 0.0139(6) -0.0020(5) 0.0002(5) 0.0014(5) P8 0.0154(6) 0.0105(6) 0.0185(6) 0.0010(5) 0.0026(5) 0.0031(5) P9 0.0163(6) 0.0109(6) 0.0198(6) 0.0017(5) 0.0000(5) 0.0020(5) P10 0.0253(7) 0.0094(6) 0.0242(7) 0.0004(5) 0.0035(6) -0.0015(5) B1 0.014(3) 0.012(2) 0.014(3) -0.002(2) -0.002(2) -0.003(2) B2 0.015(3) 0.015(3) 0.011(2) 0.005(2) -0.0001(19) -0.002(2) B3 0.019(3) 0.005(2) 0.017(3) -0.0019(19) -0.001(2) 0.000(2) B4 0.015(2) 0.012(2) 0.014(2) -0.001(2) 0.0011(19) 0.001(2) B5 0.017(3) 0.011(3) 0.019(3) 0.004(2) 0.003(2) 0.003(2) B6 0.015(3) 0.011(2) 0.014(2) 0.0007(19) 0.0041(19) -0.002(2) O1 0.0177(18) 0.017(2) 0.026(2) 0.0066(16) 0.0020(15) 0.0061(15) O2 0.0201(19) 0.021(2) 0.0186(19) 0.0045(15) 0.0004(15) 0.0071(16) O3 0.018(2) 0.019(2) 0.039(2) 0.0029(18) 0.0072(17) 0.0006(17) O4 0.035(2) 0.0122(19) 0.026(2) -0.0055(16) -0.0002(17) -0.0005(17) O5 0.023(2) 0.018(2) 0.036(2) -0.0049(17) 0.0021(17) -0.0052(17) O6 0.039(2) 0.0151(19) 0.0177(19) 0.0027(15) 0.0033(17) -0.0084(18) O7 0.0197(18) 0.0147(18) 0.0138(17) 0.0001(14) 0.0000(13) -0.0001(15) O8 0.027(2) 0.0139(18) 0.0154(18) -0.0035(14) 0.0013(15) -0.0062(15) O9 0.0162(17) 0.0169(18) 0.0122(17) 0.0006(14) 0.0026(13) -0.0005(15) O10 0.0203(18) 0.0143(18) 0.0130(17) -0.0019(13) 0.0030(13) 0.0047(15) O11 0.0155(18) 0.0168(19) 0.0186(18) 0.0011(14) -0.0021(14) 0.0032(15) O12 0.0173(18) 0.0123(18) 0.027(2) 0.0004(15) -0.0026(15) -0.0014(15) O13 0.0146(16) 0.0104(17) 0.0141(17) 0.0007(13) 0.0013(13) 0.0005(13) O14 0.0173(18) 0.0152(19) 0.0206(19) 0.0019(15) 0.0028(14) 0.0036(15) O15 0.0184(18) 0.022(2) 0.0125(17) 0.0009(14) -0.0011(13) 0.0082(16) O16 0.023(2) 0.0101(18) 0.027(2) -0.0048(15) 0.0008(16) 0.0067(16) O17 0.0146(18) 0.0114(18) 0.036(2) -0.0080(16) -0.0027(16) 0.0017(15) O18 0.048(3) 0.010(2) 0.045(3) 0.0017(18) 0.016(2) -0.004(2) O19 0.035(2) 0.0102(18) 0.0194(19) 0.0017(14) -0.0003(17) -0.0011(16) O20 0.0186(18) 0.0078(17) 0.0185(18) -0.0009(13) 0.0021(14) 0.0017(14) O21 0.062(3) 0.0069(19) 0.026(2) -0.0037(15) 0.010(2) -0.008(2) O22 0.044(3) 0.0135(19) 0.0142(19) 0.0060(14) 0.0061(17) 0.0002(18) O23 0.0208(19) 0.022(2) 0.0173(18) 0.0046(15) 0.0002(14) 0.0015(16) O24 0.018(2) 0.095(5) 0.018(2) 0.016(3) 0.0024(17) -0.003(3) O25 0.0202(18) 0.0077(16) 0.0160(17) 0.0012(13) 0.0018(14) 0.0012(14) O26 0.027(2) 0.0043(16) 0.024(2) 0.0016(14) 0.0076(16) -0.0014(14) O27 0.025(2) 0.0114(18) 0.033(2) 0.0083(16) -0.0005(17) -0.0021(16) O28 0.037(3) 0.024(2) 0.025(2) -0.0065(17) 0.0041(18) -0.0061(19) O29 0.0164(18) 0.0157(18) 0.024(2) 0.0063(15) 0.0033(14) 0.0073(15) O30 0.0217(19) 0.0090(17) 0.0190(18) 0.0005(14) -0.0021(14) 0.0007(15) O31 0.021(2) 0.0055(17) 0.030(2) -0.0018(14) -0.0027(16) 0.0011(14) O32 0.0195(19) 0.0166(19) 0.0185(19) -0.0059(14) 0.0029(14) -0.0016(15) O33 0.031(2) 0.0118(18) 0.0174(19) -0.0037(14) -0.0031(15) 0.0020(16) O34 0.0206(19) 0.023(2) 0.0170(18) -0.0002(15) -0.0031(15) 0.0012(16) O35 0.063(4) 0.068(5) 0.044(3) 0.019(3) -0.017(3) -0.036(4) O36 0.047(3) 0.012(2) 0.098(5) -0.004(3) 0.047(3) -0.002(2) O37 0.024(2) 0.0134(19) 0.035(2) 0.0010(17) 0.0036(17) -0.0003(16) O38 0.0170(18) 0.017(2) 0.026(2) 0.0047(15) 0.0015(15) 0.0001(15) O39 0.0177(18) 0.0113(17) 0.0142(17) 0.0035(13) 0.0016(13) 0.0028(14) O1W 0.070(4) 0.042(3) 0.055(4) 0.003(3) 0.008(3) -0.003(3) O2W 0.045(3) 0.051(4) 0.052(4) -0.005(3) 0.006(3) -0.005(3) O3W 0.047(3) 0.045(3) 0.054(4) 0.003(3) 0.001(3) -0.002(3) O4W 0.037(3) 0.031(3) 0.038(3) 0.001(2) 0.004(2) -0.003(2) N1 0.081(7) 0.098(8) 0.073(6) -0.029(6) 0.021(5) -0.048(6) N2 0.111(18) 0.050(11) 0.49(6) 0.000 -0.09(3) 0.000 N3 0.128(10) 0.050(6) 0.094(8) -0.021(5) 0.040(7) -0.003(6) N4 0.121(10) 0.106(11) 0.145(12) 0.052(9) 0.063(9) 0.076(9) N5 0.090(6) 0.033(4) 0.050(4) -0.003(3) 0.008(4) 0.005(4) N6 0.095(9) 0.021(4) 0.047(6) 0.000 -0.001(6) 0.000 N7 0.037(4) 0.103(7) 0.045(4) -0.036(5) -0.004(3) 0.004(4) _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 O8 2.104(4) . ? Mn1 O6 2.117(4) . ? Mn1 O5 2.137(4) . ? Mn1 O3 2.151(4) . ? Mn1 O12 2.213(4) . ? Mn1 O13 2.417(4) . ? Mn2 O38 2.142(4) . ? Mn2 O34 2.146(4) . ? Mn2 O23 2.165(4) . ? Mn2 O37 2.202(4) . ? Mn2 O31 2.231(4) . ? Mn2 O39 2.297(4) . ? Mn3 O18 2.079(5) . ? Mn3 O27 2.147(4) . ? Mn3 O19 2.151(4) . ? Mn3 O21 2.174(5) . ? Mn3 O16 2.182(4) . ? Mn3 O20 2.290(4) . ? P1 O8 1.517(4) 2_756 ? P1 O8 1.517(4) . ? P1 O9 1.564(4) . ? P1 O9 1.564(4) 2_756 ? P2 O38 1.512(4) . ? P2 O12 1.516(4) . ? P2 O11 1.570(4) . ? P2 O10 1.591(4) . ? P3 O6 1.513(4) . ? P3 O6 1.513(4) 2_755 ? P3 O7 1.568(4) 2_755 ? P3 O7 1.568(4) . ? P4 O16 1.501(4) . ? P4 O15 1.552(4) . ? P4 O14 1.563(4) . ? P4 O17 1.572(4) . ? P5 O31 1.490(4) . ? P5 O26 1.547(4) . ? P5 O30 1.555(4) . ? P5 O25 1.562(4) . ? P6 O21 1.494(4) . ? P6 O23 1.510(4) . ? P6 O24 1.568(5) . ? P6 O22 1.568(4) . ? P7 O19 1.514(4) 1_554 ? P7 O34 1.519(4) . ? P7 O33 1.558(4) . ? P7 O32 1.581(4) . ? P8 O3 1.492(4) . ? P8 O1 1.546(4) . ? P8 O2 1.556(4) . ? P8 O4 1.567(4) . ? P9 O5 1.506(5) 4_656 ? P9 O27 1.506(4) . ? P9 O29 1.582(4) . ? P9 O28 1.602(5) . ? P10 O18 1.488(5) 4_646 ? P10 O37 1.498(5) . ? P10 O36 1.549(5) . ? P10 O35 1.596(6) . ? B1 O13 1.452(7) . ? B1 O9 1.459(7) . ? B1 O10 1.487(7) . ? B1 O14 1.518(7) 2_756 ? B2 O7 1.448(7) 2_755 ? B2 O13 1.460(6) . ? B2 O15 1.501(7) 2_756 ? B2 O11 1.511(7) . ? B3 O20 1.451(7) 1_554 ? B3 O29 1.476(7) 1_554 ? B3 O33 1.494(7) . ? B3 O26 1.496(6) 4_645 ? B4 O39 1.450(7) . ? B4 O32 1.479(7) . ? B4 O2 1.492(7) 3_455 ? B4 O30 1.496(7) . ? B5 O36 1.439(8) . ? B5 O39 1.441(7) . ? B5 O1 1.467(7) 3_455 ? B5 O24 1.469(8) . ? B6 O20 1.429(7) . ? B6 O22 1.467(7) . ? B6 O25 1.480(7) 4_646 ? B6 O17 1.496(7) . ? O1 B5 1.467(7) 3_545 ? O2 B4 1.492(7) 3_545 ? O4 H4 0.8200 . ? O5 P9 1.506(5) 4_646 ? O7 B2 1.448(7) 2_755 ? O14 B1 1.518(7) 2_756 ? O15 B2 1.501(7) 2_756 ? O18 P10 1.488(5) 4_656 ? O19 P7 1.514(4) 1_556 ? O20 B3 1.451(7) 1_556 ? O25 B6 1.480(7) 4_656 ? O26 B3 1.496(6) 4_655 ? O28 H28 0.8200 . ? O29 B3 1.476(7) 1_556 ? O35 H35 0.8200 . ? 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 O8 Mn1 O6 176.13(18) . . ? O8 Mn1 O5 91.11(17) . . ? O6 Mn1 O5 88.29(17) . . ? O8 Mn1 O3 91.07(17) . . ? O6 Mn1 O3 92.70(18) . . ? O5 Mn1 O3 85.47(17) . . ? O8 Mn1 O12 88.73(16) . . ? O6 Mn1 O12 88.01(17) . . ? O5 Mn1 O12 113.57(16) . . ? O3 Mn1 O12 160.96(16) . . ? O8 Mn1 O13 86.54(14) . . ? O6 Mn1 O13 94.85(15) . . ? O5 Mn1 O13 167.59(15) . . ? O3 Mn1 O13 82.40(15) . . ? O12 Mn1 O13 78.59(14) . . ? O38 Mn2 O34 88.16(16) . . ? O38 Mn2 O23 94.93(16) . . ? O34 Mn2 O23 175.95(16) . . ? O38 Mn2 O37 101.75(16) . . ? O34 Mn2 O37 88.86(17) . . ? O23 Mn2 O37 87.96(17) . . ? O38 Mn2 O31 97.00(16) . . ? O34 Mn2 O31 94.20(16) . . ? O23 Mn2 O31 88.03(16) . . ? O37 Mn2 O31 161.10(16) . . ? O38 Mn2 O39 174.72(15) . . ? O34 Mn2 O39 90.92(14) . . ? O23 Mn2 O39 86.24(14) . . ? O37 Mn2 O39 83.43(15) . . ? O31 Mn2 O39 77.88(15) . . ? O18 Mn3 O27 99.05(19) . . ? O18 Mn3 O19 90.42(18) . . ? O27 Mn3 O19 88.84(17) . . ? O18 Mn3 O21 89.82(18) . . ? O27 Mn3 O21 93.12(19) . . ? O19 Mn3 O21 177.96(19) . . ? O18 Mn3 O16 97.35(19) . . ? O27 Mn3 O16 163.56(16) . . ? O19 Mn3 O16 92.10(16) . . ? O21 Mn3 O16 85.86(18) . . ? O18 Mn3 O20 177.89(18) . . ? O27 Mn3 O20 81.48(15) . . ? O19 Mn3 O20 91.63(15) . . ? O21 Mn3 O20 88.11(15) . . ? O16 Mn3 O20 82.09(14) . . ? O8 P1 O8 113.9(3) 2_756 . ? O8 P1 O9 106.1(2) 2_756 . ? O8 P1 O9 112.3(2) . . ? O8 P1 O9 112.3(2) 2_756 2_756 ? O8 P1 O9 106.1(2) . 2_756 ? O9 P1 O9 106.0(3) . 2_756 ? O38 P2 O12 115.0(2) . . ? O38 P2 O11 109.9(2) . . ? O12 P2 O11 110.7(2) . . ? O38 P2 O10 107.1(2) . . ? O12 P2 O10 109.7(2) . . ? O11 P2 O10 103.8(2) . . ? O6 P3 O6 113.0(4) . 2_755 ? O6 P3 O7 110.8(2) . 2_755 ? O6 P3 O7 106.9(2) 2_755 2_755 ? O6 P3 O7 106.9(2) . . ? O6 P3 O7 110.8(2) 2_755 . ? O7 P3 O7 108.3(3) 2_755 . ? O16 P4 O15 110.8(2) . . ? O16 P4 O14 110.8(2) . . ? O15 P4 O14 105.7(2) . . ? O16 P4 O17 114.0(2) . . ? O15 P4 O17 107.5(2) . . ? O14 P4 O17 107.6(2) . . ? O31 P5 O26 110.8(2) . . ? O31 P5 O30 113.0(2) . . ? O26 P5 O30 106.3(2) . . ? O31 P5 O25 112.2(2) . . ? O26 P5 O25 105.9(2) . . ? O30 P5 O25 108.3(2) . . ? O21 P6 O23 113.9(3) . . ? O21 P6 O24 110.1(4) . . ? O23 P6 O24 110.7(2) . . ? O21 P6 O22 109.7(2) . . ? O23 P6 O22 107.2(2) . . ? O24 P6 O22 104.9(3) . . ? O19 P7 O34 114.6(2) 1_554 . ? O19 P7 O33 110.8(2) 1_554 . ? O34 P7 O33 108.9(2) . . ? O19 P7 O32 109.9(2) 1_554 . ? O34 P7 O32 109.4(2) . . ? O33 P7 O32 102.6(2) . . ? O3 P8 O1 110.2(2) . . ? O3 P8 O2 112.0(3) . . ? O1 P8 O2 108.3(2) . . ? O3 P8 O4 113.7(3) . . ? O1 P8 O4 105.2(2) . . ? O2 P8 O4 107.0(2) . . ? O5 P9 O27 116.6(3) 4_656 . ? O5 P9 O29 106.5(2) 4_656 . ? O27 P9 O29 111.6(2) . . ? O5 P9 O28 107.0(3) 4_656 . ? O27 P9 O28 108.3(3) . . ? O29 P9 O28 106.3(2) . . ? O18 P10 O37 117.3(3) 4_646 . ? O18 P10 O36 105.2(3) 4_646 . ? O37 P10 O36 111.8(3) . . ? O18 P10 O35 106.7(3) 4_646 . ? O37 P10 O35 108.7(3) . . ? O36 P10 O35 106.6(4) . . ? O13 B1 O9 112.3(4) . . ? O13 B1 O10 111.0(4) . . ? O9 B1 O10 110.6(4) . . ? O13 B1 O14 110.3(4) . 2_756 ? O9 B1 O14 105.4(4) . 2_756 ? O10 B1 O14 106.9(4) . 2_756 ? O7 B2 O13 111.0(4) 2_755 . ? O7 B2 O15 104.9(4) 2_755 2_756 ? O13 B2 O15 110.3(4) . 2_756 ? O7 B2 O11 113.8(4) 2_755 . ? O13 B2 O11 108.4(4) . . ? O15 B2 O11 108.4(4) 2_756 . ? O20 B3 O29 109.8(4) 1_554 1_554 ? O20 B3 O33 113.1(4) 1_554 . ? O29 B3 O33 109.6(4) 1_554 . ? O20 B3 O26 113.0(4) 1_554 4_645 ? O29 B3 O26 108.0(4) 1_554 4_645 ? O33 B3 O26 103.0(4) . 4_645 ? O39 B4 O32 114.0(4) . . ? O39 B4 O2 112.6(4) . 3_455 ? O32 B4 O2 102.6(4) . 3_455 ? O39 B4 O30 110.9(4) . . ? O32 B4 O30 106.9(4) . . ? O2 B4 O30 109.4(4) 3_455 . ? O36 B5 O39 112.1(5) . . ? O36 B5 O1 106.2(5) . 3_455 ? O39 B5 O1 113.1(4) . 3_455 ? O36 B5 O24 109.5(6) . . ? O39 B5 O24 112.6(5) . . ? O1 B5 O24 102.8(5) 3_455 . ? O20 B6 O22 114.4(4) . . ? O20 B6 O25 112.2(4) . 4_646 ? O22 B6 O25 103.6(4) . 4_646 ? O20 B6 O17 110.0(4) . . ? O22 B6 O17 108.8(4) . . ? O25 B6 O17 107.6(4) 4_646 . ? B5 O1 P8 123.6(4) 3_545 . ? B4 O2 P8 121.8(3) 3_545 . ? P8 O3 Mn1 140.2(3) . . ? P8 O4 H4 109.5 . . ? P9 O5 Mn1 138.9(3) 4_646 . ? P3 O6 Mn1 125.9(2) . . ? B2 O7 P3 129.9(4) 2_755 . ? P1 O8 Mn1 134.1(2) . . ? B1 O9 P1 124.5(3) . . ? B1 O10 P2 115.4(3) . . ? B2 O11 P2 117.7(3) . . ? P2 O12 Mn1 119.8(2) . . ? B1 O13 B2 112.5(4) . . ? B1 O13 Mn1 113.3(3) . . ? B2 O13 Mn1 110.6(3) . . ? B1 O14 P4 119.5(3) 2_756 . ? B2 O15 P4 119.2(3) 2_756 . ? P4 O16 Mn3 132.6(2) . . ? B6 O17 P4 129.0(4) . . ? P10 O18 Mn3 146.7(3) 4_656 . ? P7 O19 Mn3 127.4(2) 1_556 . ? B6 O20 B3 127.3(4) . 1_556 ? B6 O20 Mn3 118.2(3) . . ? B3 O20 Mn3 112.8(3) 1_556 . ? P6 O21 Mn3 128.8(3) . . ? B6 O22 P6 136.6(4) . . ? P6 O23 Mn2 132.4(2) . . ? B5 O24 P6 134.8(4) . . ? B6 O25 P5 124.2(3) 4_656 . ? B3 O26 P5 127.8(4) 4_655 . ? P9 O27 Mn3 125.8(2) . . ? P9 O28 H28 109.5 . . ? B3 O29 P9 127.2(4) 1_556 . ? B4 O30 P5 127.6(3) . . ? P5 O31 Mn2 124.3(2) . . ? B4 O32 P7 125.9(3) . . ? B3 O33 P7 130.3(3) . . ? P7 O34 Mn2 131.0(2) . . ? P10 O35 H35 109.5 . . ? B5 O36 P10 134.8(4) . . ? P10 O37 Mn2 130.4(3) . . ? P2 O38 Mn2 137.4(2) . . ? B5 O39 B4 127.0(4) . . ? B5 O39 Mn2 117.2(3) . . ? B4 O39 Mn2 111.7(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 O4 H4 O13 0.82 2.27 2.972(6) 144.0 . O4 H4 O17 0.82 2.29 2.876(6) 128.3 2_756 O4 H4 O9 0.82 2.53 3.004(6) 118.1 . O28 H28 O24 0.82 2.37 2.920(7) 125.6 . O28 H28 O20 0.82 2.63 3.142(6) 122.1 . O35 H35 O33 0.82 2.28 2.929(8) 136.0 . O35 H35 O32 0.82 2.49 3.271(8) 159.4 . _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.40 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.143 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.205