Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address A.Larranaga ; Dpto. de Mineralogia y Petrologia Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; J.L.Mesa ; Dpto. Quimica Inorganica Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; J.L.Pizarro ; Dpto. de Mineralogia y Petrologia Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; 'Lezama, L.' ; Dpto. Quimica Inorganica Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; J.P.Chapman ; Dpto. Quimica Inorganica Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; ; M.I.Arriortua ; ; Dpto. de Mineralogia y Petrologia Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; T.Rojo ; Dpto. Quimica Inorganica Facultad de Ciencia y Tecnologia Uiversidad del Pais Vasco/E.H.U. P.O. Box 644 48080 Bilbao Spain ; _publ_contact_author_name 'Dr Jose L Mesa' _publ_contact_author_address ; Departamento Quimica Inorganica Facultad de Ciencias Universidad del Pais Vasco Apdo 644 Bilbao E-48080 SPAIN ; _publ_contact_author_email QIPMERUJ@LG.EHU.ES _publ_section_title ; Supercritical Hydrothermal Synthesis, Thermal, Spectroscopic and Magnetic Studies of Two New Polymorphs of Mn(SeO3) ; _publ_requested_category FI data_mnseii _database_code_depnum_ccdc_archive 'CCDC 261603' _audit_creation_date 2002-09-26T16:52:00-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_sum 'Mn O3 Se' _chemical_formula_weight 181.9 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.2541(6) _cell_length_b 8.2540(7) _cell_length_c 13.7846(12) _cell_angle_alpha 90 _cell_angle_beta 99.008(8) _cell_angle_gamma 90 _cell_volume 590.43(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 4.093 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 664 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 16.568 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_number 4399 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_av_unetI/netI 0.0228 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 29.57 _diffrn_reflns_theta_full 29.57 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 1658 _reflns_number_gt 1609 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0219P)^2^+1.6682P] 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_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0417(13) _refine_ls_number_reflns 1658 _refine_ls_number_parameters 92 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0314 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0591 _refine_ls_wR_factor_gt 0.0583 _refine_ls_goodness_of_fit_ref 1.248 _refine_ls_restrained_S_all 1.248 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.642 _refine_diff_density_min -0.674 _refine_diff_density_rms 0.176 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0.006 '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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Se1 Se 0.36568(7) 0.28461(4) 0.99507(2) 0.01206(11) Uani 1 1 d . . . Se2 Se 0.98390(6) -0.03186(4) 1.31393(3) 0.01183(11) Uani 1 1 d . . . Mn1 Mn 0.91494(10) 0.07967(7) 1.10051(4) 0.01277(14) Uani 1 1 d . . . Mn2 Mn 0.52589(10) 0.27272(7) 1.25125(4) 0.01294(14) Uani 1 1 d . . . O1 O 1.1665(5) -0.0585(4) 1.2243(2) 0.0180(6) Uani 1 1 d . . . O3 O 0.7236(5) 0.0472(3) 1.2407(2) 0.0160(5) Uani 1 1 d . . . O2 O 0.8606(5) -0.2199(3) 1.3236(2) 0.0157(5) Uani 1 1 d . . . O4 O 0.6108(5) 0.2569(3) 1.08952(19) 0.0152(5) Uani 1 1 d . . . O5 O 0.1886(5) 0.1120(4) 0.9975(2) 0.0188(6) Uani 1 1 d . . . O6 O 0.5117(7) 0.2590(5) 0.8986(2) 0.0322(8) 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 Se1 0.01381(18) 0.01297(18) 0.00863(17) 0.00081(12) -0.00068(12) -0.00108(12) Se2 0.01110(17) 0.01467(19) 0.00937(17) -0.00029(12) 0.00054(12) -0.00159(12) Mn1 0.0139(3) 0.0143(3) 0.0105(3) -0.00249(19) 0.00304(19) -0.00156(19) Mn2 0.0101(2) 0.0183(3) 0.0104(3) 0.00022(19) 0.00142(19) 0.00114(19) O1 0.0159(12) 0.0246(14) 0.0153(13) 0.0064(11) 0.0081(10) 0.0040(11) O3 0.0132(12) 0.0184(13) 0.0160(13) 0.0003(10) 0.0010(10) 0.0032(10) O2 0.0145(12) 0.0136(12) 0.0183(13) 0.0051(10) 0.0005(10) -0.0021(10) O4 0.0129(12) 0.0233(14) 0.0082(12) -0.0015(10) -0.0025(9) -0.0008(10) O5 0.0203(13) 0.0206(14) 0.0163(13) -0.0070(10) 0.0057(11) -0.0094(11) O6 0.0378(18) 0.048(2) 0.0128(14) -0.0024(13) 0.0105(13) -0.0127(16) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Se1 O6 1.650(3) . ? Se1 O4 1.697(3) . ? Se1 O5 1.705(3) . ? Se2 O1 1.693(3) . ? Se2 O2 1.696(3) . ? Se2 O3 1.697(3) . ? Mn1 O5 2.096(3) 3_657 ? Mn1 O4 2.154(3) . ? Mn1 O5 2.190(3) 1_655 ? Mn1 O2 2.199(3) 2_757 ? Mn1 O1 2.292(3) . ? Mn1 O3 2.330(3) . ? Mn2 O6 2.061(3) 4_566 ? Mn2 O1 2.120(3) 2_757 ? Mn2 O2 2.130(3) 2_657 ? Mn2 O3 2.148(3) . ? Mn2 O4 2.345(3) . ? O1 Mn2 2.120(3) 2_747 ? O2 Mn2 2.130(3) 2_647 ? O2 Mn1 2.199(3) 2_747 ? O5 Mn1 2.096(3) 3_657 ? O5 Mn1 2.190(3) 1_455 ? O6 Mn2 2.061(3) 4_565 ? 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 O6 Se1 O4 102.03(16) . . ? O6 Se1 O5 103.45(16) . . ? O4 Se1 O5 102.91(14) . . ? O1 Se2 O2 101.86(14) . . ? O1 Se2 O3 96.43(13) . . ? O2 Se2 O3 96.68(13) . . ? O5 Mn1 O4 110.64(11) 3_657 . ? O5 Mn1 O5 78.73(11) 3_657 1_655 ? O4 Mn1 O5 115.26(11) . 1_655 ? O5 Mn1 O2 160.07(11) 3_657 2_757 ? O4 Mn1 O2 81.92(10) . 2_757 ? O5 Mn1 O2 81.90(10) 1_655 2_757 ? O5 Mn1 O1 99.51(12) 3_657 . ? O4 Mn1 O1 136.48(10) . . ? O5 Mn1 O1 100.55(10) 1_655 . ? O2 Mn1 O1 79.42(11) 2_757 . ? O5 Mn1 O3 110.22(10) 3_657 . ? O4 Mn1 O3 74.03(10) . . ? O5 Mn1 O3 164.72(10) 1_655 . ? O2 Mn1 O3 87.76(10) 2_757 . ? O1 Mn1 O3 66.31(9) . . ? O6 Mn2 O1 94.08(14) 4_566 2_757 ? O6 Mn2 O2 107.59(13) 4_566 2_657 ? O1 Mn2 O2 134.72(12) 2_757 2_657 ? O6 Mn2 O3 92.81(13) 4_566 . ? O1 Mn2 O3 102.44(11) 2_757 . ? O2 Mn2 O3 115.25(11) 2_657 . ? O6 Mn2 O4 166.34(12) 4_566 . ? O1 Mn2 O4 86.21(10) 2_757 . ? O2 Mn2 O4 81.36(10) 2_657 . ? O3 Mn2 O4 73.83(10) . . ? Se2 O1 Mn2 118.33(15) . 2_747 ? Se2 O1 Mn1 98.75(12) . . ? Mn2 O1 Mn1 141.39(14) 2_747 . ? Se2 O3 Mn2 130.25(15) . . ? Se2 O3 Mn1 97.20(12) . . ? Mn2 O3 Mn1 103.43(11) . . ? Se2 O2 Mn2 109.57(13) . 2_647 ? Se2 O2 Mn1 122.89(14) . 2_747 ? Mn2 O2 Mn1 127.51(13) 2_647 2_747 ? Se1 O4 Mn1 127.65(15) . . ? Se1 O4 Mn2 119.18(13) . . ? Mn1 O4 Mn2 102.73(11) . . ? Se1 O5 Mn1 134.89(15) . 3_657 ? Se1 O5 Mn1 122.03(15) . 1_455 ? Mn1 O5 Mn1 101.27(11) 3_657 1_455 ? Se1 O6 Mn2 154.7(2) . 4_565 ? data_8810std _database_code_depnum_ccdc_archive 'CCDC 261604' _audit_creation_date 2005-03-14T10:14:10-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_sum 'Mn O3 Se' _chemical_formula_weight 181.9 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.0329(6) _cell_length_b 8.3300(6) _cell_length_c 10.4662(13) _cell_angle_alpha 90 _cell_angle_beta 124.971(7) _cell_angle_gamma 90 _cell_volume 573.88(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 4.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 664 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 17.045 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_unetI/netI 0.0401 _diffrn_reflns_number 3398 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 29.97 _diffrn_reflns_theta_full 29.97 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _reflns_number_total 1653 _reflns_number_gt 1415 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 1653 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0219 _refine_ls_wR_factor_ref 0.0498 _refine_ls_wR_factor_gt 0.0477 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.673 _refine_diff_density_min -1.191 _refine_diff_density_rms 0.198 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0.006 '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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Se1 Se 0.56615(4) -0.12992(3) 0.78926(3) 0.00892(7) Uani 1 1 d . . . Se2 Se 0.86379(4) -0.00366(3) 1.16908(3) 0.00708(7) Uani 1 1 d . . . Mn1 Mn 0.30485(6) -0.37944(5) 0.87676(4) 0.00991(9) Uani 1 1 d . . . Mn2 Mn 1.02473(6) -0.29503(5) 1.01413(4) 0.00802(9) Uani 1 1 d . . . O1 O 1.0286(3) 0.0115(2) 1.3690(2) 0.0096(3) Uani 1 1 d . . . O2 O 0.8561(3) 0.1848(2) 1.1051(2) 0.0120(4) Uani 1 1 d . . . O3 O 0.5285(3) -0.0852(2) 0.6159(2) 0.0134(4) Uani 1 1 d . . . O4 O 1.0318(3) -0.0877(2) 1.1408(2) 0.0116(4) Uani 1 1 d . . . O5 O 0.3383(3) -0.2088(2) 0.7330(2) 0.0129(4) Uani 1 1 d . . . O6 O 0.7104(3) -0.2945(3) 0.8454(2) 0.0191(4) 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 Se1 0.00761(13) 0.01102(12) 0.00631(11) -0.00021(8) 0.00292(10) -0.00195(9) Se2 0.00797(12) 0.00633(11) 0.00623(11) -0.00005(8) 0.00366(9) -0.00006(9) Mn1 0.0102(2) 0.00948(17) 0.00824(17) 0.00092(13) 0.00426(15) 0.00396(15) Mn2 0.00836(17) 0.00840(18) 0.00712(16) 0.00022(13) 0.00433(14) 0.00036(14) O1 0.0102(8) 0.0100(8) 0.0066(7) -0.0004(6) 0.0036(7) 0.0011(7) O2 0.0200(10) 0.0073(8) 0.0146(8) 0.0034(7) 0.0134(8) 0.0035(8) O3 0.0155(9) 0.0145(9) 0.0077(8) 0.0001(6) 0.0053(7) -0.0071(8) O4 0.0150(9) 0.0104(8) 0.0116(8) 0.0004(6) 0.0089(7) 0.0048(7) O5 0.0073(8) 0.0193(10) 0.0105(8) 0.0020(7) 0.0042(7) -0.0020(8) O6 0.0105(9) 0.0161(10) 0.0215(10) 0.0052(8) 0.0038(8) 0.0021(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Se1 O6 1.670(2) . ? Se1 O3 1.7008(18) . ? Se1 O5 1.701(2) . ? Se2 O4 1.6899(19) . ? Se2 O2 1.6938(19) . ? Se2 O1 1.7241(19) . ? Mn1 O3 2.1037(19) 4_556 ? Mn1 O3 2.1489(19) 2_646 ? Mn1 O2 2.1494(19) 3_657 ? Mn1 O4 2.185(2) 4_455 ? Mn1 O5 2.1948(19) . ? Mn1 O1 2.437(2) 4_455 ? Mn2 O6 2.093(2) . ? Mn2 O4 2.1581(18) . ? Mn2 O2 2.1645(18) 3_757 ? Mn2 O1 2.2080(19) 2_747 ? Mn2 O5 2.2314(19) 4_656 ? Mn2 O1 2.3692(19) 4 ? O1 Mn2 2.2080(19) 2_757 ? O1 Mn2 2.3692(19) 4_556 ? O1 Mn1 2.437(2) 4_656 ? O2 Mn1 2.1494(19) 3_657 ? O2 Mn2 2.1645(18) 3_757 ? O3 Mn1 2.1037(19) 4 ? O3 Mn1 2.1489(19) 2_656 ? O4 Mn1 2.185(2) 4_656 ? O5 Mn2 2.2314(19) 4_455 ? 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 O6 Se1 O3 102.62(10) . . ? O6 Se1 O5 101.33(10) . . ? O3 Se1 O5 102.56(9) . . ? O4 Se2 O2 99.58(9) . . ? O4 Se2 O1 96.21(9) . . ? O2 Se2 O1 103.92(9) . . ? O3 Mn1 O3 75.89(8) 4_556 2_646 ? O3 Mn1 O2 98.47(7) 4_556 3_657 ? O3 Mn1 O2 173.05(7) 2_646 3_657 ? O3 Mn1 O4 161.21(8) 4_556 4_455 ? O3 Mn1 O4 98.15(7) 2_646 4_455 ? O2 Mn1 O4 85.94(7) 3_657 4_455 ? O3 Mn1 O5 123.34(8) 4_556 . ? O3 Mn1 O5 102.86(8) 2_646 . ? O2 Mn1 O5 83.58(7) 3_657 . ? O4 Mn1 O5 75.20(7) 4_455 . ? O3 Mn1 O1 96.70(8) 4_556 4_455 ? O3 Mn1 O1 100.24(7) 2_646 4_455 ? O2 Mn1 O1 76.17(7) 3_657 4_455 ? O4 Mn1 O1 66.46(7) 4_455 4_455 ? O5 Mn1 O1 137.44(7) . 4_455 ? O6 Mn2 O4 96.36(8) . . ? O6 Mn2 O2 103.35(8) . 3_757 ? O4 Mn2 O2 98.63(7) . 3_757 ? O6 Mn2 O1 86.88(8) . 2_747 ? O4 Mn2 O1 100.88(7) . 2_747 ? O2 Mn2 O1 156.79(7) 3_757 2_747 ? O6 Mn2 O5 166.40(8) . 4_656 ? O4 Mn2 O5 74.99(7) . 4_656 ? O2 Mn2 O5 88.51(7) 3_757 4_656 ? O1 Mn2 O5 84.55(7) 2_747 4_656 ? O6 Mn2 O1 85.03(8) . 4 ? O4 Mn2 O1 175.96(7) . 4 ? O2 Mn2 O1 77.35(7) 3_757 4 ? O1 Mn2 O1 82.96(7) 2_747 4 ? O5 Mn2 O1 104.32(7) 4_656 4 ? Se2 O1 Mn2 117.91(10) . 2_757 ? Se2 O1 Mn2 116.05(9) . 4_556 ? Mn2 O1 Mn2 97.04(7) 2_757 4_556 ? Se2 O1 Mn1 93.33(8) . 4_656 ? Mn2 O1 Mn1 140.65(9) 2_757 4_656 ? Mn2 O1 Mn1 88.93(6) 4_556 4_656 ? Se2 O2 Mn1 123.46(10) . 3_657 ? Se2 O2 Mn2 133.90(10) . 3_757 ? Mn1 O2 Mn2 102.59(8) 3_657 3_757 ? Se1 O3 Mn1 138.33(11) . 4 ? Se1 O3 Mn1 114.23(10) . 2_656 ? Mn1 O3 Mn1 104.11(8) 4 2_656 ? Se2 O4 Mn2 134.17(11) . . ? Se2 O4 Mn1 103.84(9) . 4_656 ? Mn2 O4 Mn1 104.48(8) . 4_656 ? Se1 O5 Mn1 122.90(10) . . ? Se1 O5 Mn2 135.00(10) . 4_455 ? Mn1 O5 Mn2 101.74(8) . 4_455 ? Se1 O6 Mn2 123.83(12) . . ?