data_braccoite _publ_contact_author_name 'Fernando Camara' _publ_contact_author_address 'Dip. di Scienze della Terra, University of Turin' _publ_contact_author_email fernando.camaraartigas@unito.it _publ_contact_author_phone +390116705132 _publ_contact_author_fax +390116705128 loop_ _publ_author_name _publ_author_address 'Fernando Camara' 'Dip. di Scienze della Terra, University of Turin' _audit_creation_method SHELXL-97 _chemical_name_mineral 'braccoite' _chemical_compound_source 'La Valletta mine, Maira Valley, Italy' _chemical_formula_analytical 'Al0.01 As0.48 Ca0.01 F0.01 H1.98 Mg0.19 Mn4.78 Na1.06 O18.98 Si5.37 V0.16' _chemical_formula_sum 'As1.07 H4.00 Mg0.80 Mn9.20 Na2 O38 Si10.93' _chemical_formula_weight 1570. loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Si' 'Si4' 0.0720 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn2' 0.2950 0.7290 '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' 'Mg' 'Mg2' 0.0420 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na1' 0.0300 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 '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' _symmetry_space_group_name_H-M 'P -1' _symmetry_cell_setting triclinic _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7354(4) _cell_length_b 9.9572(3) _cell_length_c 9.0657(3) _cell_angle_alpha 92.691(2) _cell_angle_beta 117.057(4) _cell_angle_gamma 105.323(3) _cell_volume 740.37(4) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 7946 _cell_measurement_theta_min 3.5343 _cell_measurement_theta_max 32.2089 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.525 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 758.7 _exptl_absorpt_coefficient_mu 5.623 _exptl_absorpt_correction_T_min 0.338 _exptl_absorpt_correction_T_max 0.430 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_detector_area_resol_mean 10.2890 _diffrn_orient_matrix_UB_11 0.0601608000 _diffrn_orient_matrix_UB_12 0.0040162000 _diffrn_orient_matrix_UB_13 -0.0440087000 _diffrn_orient_matrix_UB_21 0.0661397000 _diffrn_orient_matrix_UB_22 0.0472413000 _diffrn_orient_matrix_UB_23 0.0605433000 _diffrn_orient_matrix_UB_31 -0.0053564000 _diffrn_orient_matrix_UB_32 -0.0722117000 _diffrn_orient_matrix_UB_33 0.0082386000 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -14.00 40.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 18.6569 -37.0000 -150.0000 54 #__ type_ start__ end____ width___ exp.time_ 2 omega 43.00 73.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 18.6569 -121.0000 12.0000 30 #__ type_ start__ end____ width___ exp.time_ 3 omega -96.00 4.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 -77.0000 -180.0000 100 #__ type_ start__ end____ width___ exp.time_ 4 omega -43.00 37.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 37.0000 0.0000 80 #__ type_ start__ end____ width___ exp.time_ 5 omega -93.00 11.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 -57.0000 30.0000 104 #__ type_ start__ end____ width___ exp.time_ 6 omega -4.00 61.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 18.6569 -99.0000 -150.0000 65 #__ type_ start__ end____ width___ exp.time_ 7 omega -108.00 -34.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 -179.0000 -90.0000 74 #__ type_ start__ end____ width___ exp.time_ 8 omega -97.00 15.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 -77.0000 -60.0000 112 #__ type_ start__ end____ width___ exp.time_ 9 omega -95.00 8.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 -37.0000 30.0000 103 #__ type_ start__ end____ width___ exp.time_ 10 omega -52.00 60.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - -18.7350 77.0000 120.0000 112 ; _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18039 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0274 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 32.28 _reflns_number_total 4911 _reflns_number_gt 4389 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_structure_solution 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0322P)^2^+1.2978P] 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 4911 _refine_ls_number_parameters 300 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0414 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0861 _refine_ls_wR_factor_gt 0.0835 _refine_ls_goodness_of_fit_ref 1.191 _refine_ls_restrained_S_all 1.191 _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 Na1 Na1 0.5000 0.0000 0.5000 0.0300(5) Uani 1 2 d S . . Na2 Na1 0.1912(3) 0.5340(2) 0.4432(3) 0.0151(7) Uani 0.521(6) 1 d P . . Mn1A Mn2 0.74388(5) 0.97982(5) 0.29542(6) 0.01168(14) Uani 0.953(5) 1 d P . . MN1B Mg2 0.74388(5) 0.97982(5) 0.29542(6) 0.01168(14) Uani 0.047(5) 1 d P . . Mn2A Mn2 0.99723(5) 0.21282(5) 0.22004(6) 0.01045(15) Uani 0.917(5) 1 d P . . MN2B Mg2 0.99723(5) 0.21282(5) 0.22004(6) 0.01045(15) Uani 0.083(5) 1 d P . . Mn3A Mn2 0.86298(5) 0.88807(5) 0.02950(6) 0.00981(16) Uani 0.843(5) 1 d P . . MN3B Mg2 0.86298(5) 0.88807(5) 0.02950(6) 0.00981(16) Uani 0.157(5) 1 d P . . Mn4A Mn2 0.57398(5) 0.66844(4) 0.09774(5) 0.00999(15) Uani 0.944(5) 1 d P . . MN4B Mg2 0.57398(5) 0.66844(4) 0.09774(5) 0.00999(15) Uani 0.056(5) 1 d P . . Mn5A Mn2 0.71912(5) 0.55370(5) 0.85346(6) 0.01242(15) Uani 0.953(5) 1 d P . . MN5B Mg2 0.71912(5) 0.55370(5) 0.85346(6) 0.01242(15) Uani 0.047(5) 1 d P . . T1 Si4 0.87449(9) 0.27556(8) 0.82439(10) 0.00920(15) Uani 1 1 d . . . T2 Si4 0.03102(9) 0.23894(8) 0.60955(9) 0.00861(15) Uani 1 1 d . . . T3 Si4 0.20746(9) 0.54939(8) 0.77372(10) 0.00943(15) Uani 1 1 d . . . T4 Si4 0.47814(9) 0.75745(8) 0.73037(9) 0.00925(15) Uani 1 1 d . . . T5 Si4 0.61959(9) 0.07757(8) 0.89560(9) 0.00829(15) Uani 1 1 d . . . T6A Si4 0.60697(5) 0.71401(4) 0.48355(5) 0.00903(12) Uani 0.465(3) 1 d P . . T6B As 0.60697(5) 0.71401(4) 0.48355(5) 0.00903(12) Uani 0.535(3) 1 d P . . O1 O 0.7048(2) 0.1654(2) 0.7947(3) 0.0132(4) Uani 1 1 d . . . O2 O 0.8853(2) 0.2267(2) 0.6567(3) 0.0145(4) Uani 1 1 d . . . O3 O 0.1110(2) 0.4094(2) 0.6204(3) 0.0133(4) Uani 1 1 d . . . O4 O 0.3022(2) 0.6692(2) 0.7062(3) 0.0124(4) Uani 1 1 d . . . O5 O 0.4987(2) 0.9265(2) 0.7529(3) 0.0128(4) Uani 1 1 d . . . O6 O 0.4645(2) 0.7114(2) 0.5465(3) 0.0142(4) Uani 1 1 d . . . O7 O 0.8556(3) 0.4331(2) 0.8222(3) 0.0144(4) Uani 1 1 d . . . H7 H 0.937(5) 0.493(4) 0.820(5) 0.017 Uiso 1 1 d . . . O8 O 0.9645(2) 0.7248(2) 0.0081(3) 0.0118(4) Uani 1 1 d . . . O9 O 0.9535(2) 0.1532(2) 0.4220(2) 0.0123(4) Uani 1 1 d . . . O10 O 0.8287(2) 0.8130(2) 0.2469(2) 0.0110(4) Uani 1 1 d . . . O11 O 0.0805(2) 0.6058(2) 0.8035(3) 0.0143(4) Uani 1 1 d . . . O12 O 0.6649(2) 0.4918(2) 0.0594(2) 0.0114(4) Uani 1 1 d . . . O13 O 0.3746(2) 0.2765(2) 0.1181(2) 0.0113(4) Uani 1 1 d . . . O14 O 0.4961(2) 0.1480(2) 0.9102(3) 0.0127(4) Uani 1 1 d . . . O15 O 0.2404(2) 0.9490(2) 0.9367(2) 0.0112(4) Uani 1 1 d . . . O16 O 0.6809(3) 0.8807(2) 0.4750(3) 0.0148(4) Uani 1 1 d . . . O17 O 0.5172(2) 0.6042(2) 0.2977(3) 0.0137(4) Uani 1 1 d . . . O18 O 0.2568(3) 0.3469(2) 0.3699(3) 0.0149(4) Uani 1 1 d . . . O19 O 0.0897(2) 0.0502(2) 0.1728(3) 0.0134(4) Uani 1 1 d D . . H19 H 0.179(3) 0.050(4) 0.276(3) 0.016 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 Na1 0.0487(13) 0.0380(12) 0.0215(10) 0.0175(9) 0.0230(10) 0.0280(10) Na2 0.0233(13) 0.0130(12) 0.0087(11) 0.0023(8) 0.0090(10) 0.0032(9) Mn1A 0.0098(2) 0.0107(2) 0.0128(2) 0.00090(16) 0.00516(17) 0.00149(16) MN1B 0.0098(2) 0.0107(2) 0.0128(2) 0.00090(16) 0.00516(17) 0.00149(16) Mn2A 0.0103(2) 0.0107(2) 0.0104(2) 0.00342(16) 0.00545(17) 0.00265(16) MN2B 0.0103(2) 0.0107(2) 0.0104(2) 0.00342(16) 0.00545(17) 0.00265(16) Mn3A 0.0098(2) 0.0093(2) 0.0112(2) 0.00310(16) 0.00566(18) 0.00304(17) MN3B 0.0098(2) 0.0093(2) 0.0112(2) 0.00310(16) 0.00566(18) 0.00304(17) Mn4A 0.0093(2) 0.0091(2) 0.0111(2) 0.00261(15) 0.00485(17) 0.00244(16) MN4B 0.0093(2) 0.0091(2) 0.0111(2) 0.00261(15) 0.00485(17) 0.00244(16) Mn5A 0.0125(2) 0.0113(2) 0.0153(2) 0.00284(16) 0.00813(18) 0.00397(17) MN5B 0.0125(2) 0.0113(2) 0.0153(2) 0.00284(16) 0.00813(18) 0.00397(17) T1 0.0087(3) 0.0102(3) 0.0101(3) 0.0040(3) 0.0055(3) 0.0031(3) T2 0.0085(3) 0.0092(3) 0.0079(3) 0.0027(3) 0.0039(3) 0.0025(3) T3 0.0086(3) 0.0088(3) 0.0110(3) 0.0039(3) 0.0050(3) 0.0021(3) T4 0.0097(3) 0.0090(3) 0.0093(3) 0.0038(3) 0.0049(3) 0.0025(3) T5 0.0081(3) 0.0091(3) 0.0086(3) 0.0038(3) 0.0044(3) 0.0029(3) T6A 0.0098(2) 0.00979(19) 0.00859(19) 0.00280(13) 0.00542(15) 0.00275(14) T6B 0.0098(2) 0.00979(19) 0.00859(19) 0.00280(13) 0.00542(15) 0.00275(14) O1 0.0107(9) 0.0153(9) 0.0142(9) 0.0071(8) 0.0072(8) 0.0024(7) O2 0.0118(9) 0.0220(10) 0.0113(9) 0.0043(8) 0.0069(8) 0.0053(8) O3 0.0159(10) 0.0102(9) 0.0104(9) 0.0020(7) 0.0049(8) 0.0016(7) O4 0.0112(9) 0.0131(9) 0.0129(9) 0.0052(7) 0.0065(7) 0.0020(7) O5 0.0138(9) 0.0087(8) 0.0121(9) 0.0036(7) 0.0045(8) 0.0012(7) O6 0.0129(9) 0.0199(10) 0.0099(9) 0.0032(8) 0.0064(8) 0.0037(8) O7 0.0134(10) 0.0108(9) 0.0214(11) 0.0058(8) 0.0101(8) 0.0042(8) O8 0.0112(9) 0.0132(9) 0.0112(9) 0.0034(7) 0.0046(7) 0.0056(7) O9 0.0137(9) 0.0134(9) 0.0087(9) 0.0019(7) 0.0056(7) 0.0022(7) O10 0.0107(9) 0.0121(9) 0.0091(9) 0.0023(7) 0.0036(7) 0.0040(7) O11 0.0148(10) 0.0140(9) 0.0200(10) 0.0069(8) 0.0120(8) 0.0063(8) O12 0.0115(9) 0.0114(9) 0.0103(9) 0.0038(7) 0.0044(7) 0.0035(7) O13 0.0128(9) 0.0120(9) 0.0103(9) 0.0040(7) 0.0059(7) 0.0051(7) O14 0.0128(9) 0.0140(9) 0.0142(9) 0.0047(7) 0.0078(8) 0.0062(7) O15 0.0115(9) 0.0110(9) 0.0104(9) 0.0044(7) 0.0048(7) 0.0034(7) O16 0.0175(10) 0.0130(9) 0.0136(10) 0.0048(8) 0.0081(8) 0.0031(8) O17 0.0142(9) 0.0142(9) 0.0105(9) 0.0003(7) 0.0060(8) 0.0017(8) O18 0.0133(9) 0.0159(10) 0.0165(10) 0.0069(8) 0.0066(8) 0.0068(8) O19 0.0125(9) 0.0153(9) 0.0112(9) 0.0034(7) 0.0044(8) 0.0049(8) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Na1 O5 2.444(2) 1_545 ? Na1 O5 2.444(2) 2_666 ? Na1 O16 2.451(2) 2_666 ? Na1 O16 2.451(2) 1_545 ? Na1 O1 2.613(2) . ? Na1 O1 2.613(2) 2_656 ? Na1 O6 2.877(2) 2_666 ? Na1 O6 2.877(2) 1_545 ? Na1 T5 3.2063(7) . ? Na1 T5 3.2063(7) 2_656 ? Na1 T6B 3.2992(4) 2_666 ? Na1 T6B 3.2992(4) 1_545 ? Na2 O18 2.285(3) . ? Na2 O4 2.292(3) . ? Na2 O7 2.293(3) 2_666 ? Na2 O3 2.355(3) . ? Na2 O6 2.484(3) . ? Na2 O11 2.513(3) 2_566 ? Na2 O2 2.753(3) 2_666 ? Na2 T3 2.922(2) . ? Na2 O3 2.944(3) 2_566 ? Na2 T4 3.014(2) . ? Na2 T1 3.091(2) 2_666 ? Na2 Mn2A 3.258(2) 1_455 ? Mn1A O9 2.069(2) 1_565 ? Mn1A O10 2.150(2) . ? Mn1A O16 2.177(2) . ? Mn1A O14 2.190(2) 2_666 ? Mn1A O15 2.308(2) 2_676 ? Mn1A O5 2.627(2) 2_676 ? Mn1A Mn4A 3.1035(6) . ? Mn1A Mn2A 3.2543(6) 1_565 ? Mn1A Mn3A 3.2995(6) . ? Mn1A Na1 3.6525(5) 1_565 ? Mn2A O11 2.119(2) 2_666 ? Mn2A O9 2.136(2) . ? Mn2A O19 2.161(2) 1_655 ? Mn2A O15 2.189(2) 2_666 ? Mn2A O18 2.222(2) 1_655 ? Mn2A O8 2.346(2) 2_765 ? Mn2A Mn3A 3.2150(6) 1_545 ? Mn2A Mn1A 3.2543(6) 1_545 ? Mn2A Na2 3.258(2) 1_655 ? Mn2A Mn3A 3.3599(6) 2_765 ? Mn3A O19 2.116(2) 1_665 ? Mn3A O8 2.156(2) . ? Mn3A O19 2.163(2) 2_665 ? Mn3A O13 2.191(2) 2_665 ? Mn3A O15 2.199(2) 2_676 ? Mn3A O10 2.272(2) . ? Mn3A Mn2A 3.2150(6) 1_565 ? Mn3A Mn5A 3.2553(6) 1_554 ? Mn3A Mn3A 3.2617(9) 2_775 ? Mn3A Mn2A 3.3599(6) 2_765 ? Mn3A Mn4A 3.3971(6) . ? Mn4A O14 2.107(2) 2_666 ? Mn4A O12 2.190(2) 2_665 ? Mn4A O17 2.199(2) . ? Mn4A O10 2.220(2) . ? Mn4A O12 2.246(2) . ? Mn4A O13 2.287(2) 2_665 ? Mn4A Mn4A 3.3216(8) 2_665 ? Mn4A Mn5A 3.3369(6) 2_666 ? Mn4A Mn5A 3.4160(6) 1_554 ? Mn5A O7 2.108(2) . ? Mn5A O17 2.159(2) 2_666 ? Mn5A O13 2.178(2) 2_666 ? Mn5A O12 2.231(2) 1_556 ? Mn5A O8 2.270(2) 1_556 ? Mn5A O18 2.374(2) 2_666 ? Mn5A Mn3A 3.2553(6) 1_556 ? Mn5A Na2 3.328(2) 2_666 ? Mn5A Mn4A 3.3369(6) 2_666 ? Mn5A Mn4A 3.4160(6) 1_556 ? T1 O8 1.613(2) 2_766 ? T1 O1 1.617(2) . ? T1 O7 1.626(2) . ? T1 O2 1.632(2) . ? T1 Na2 3.091(2) 2_666 ? T2 O9 1.596(2) 1_455 ? T2 O10 1.626(2) 2_666 ? T2 O2 1.635(2) 1_455 ? T2 O3 1.647(2) . ? T3 O11 1.604(2) . ? T3 O12 1.618(2) 2_666 ? T3 O4 1.628(2) . ? T3 O3 1.642(2) . ? T4 O13 1.602(2) 2_666 ? T4 O4 1.612(2) . ? T4 O5 1.633(2) . ? T4 O6 1.643(2) . ? T5 O14 1.592(2) . ? T5 O15 1.607(2) 2_667 ? T5 O1 1.634(2) . ? T5 O5 1.679(2) 1_545 ? T6A O16 1.646(2) . ? T6A O17 1.667(2) . ? T6A O18 1.670(2) 2_666 ? T6A O6 1.719(2) . ? O2 T2 1.635(2) 1_655 ? O2 Na2 2.753(3) 2_666 ? O3 Na2 2.944(3) 2_566 ? O5 T5 1.679(2) 1_565 ? O5 Na1 2.444(2) 1_565 ? O5 Mn1A 2.627(2) 2_676 ? O6 Na1 2.877(2) 1_565 ? O7 Na2 2.293(3) 2_666 ? O7 H7 0.86(4) . ? O8 T1 1.613(2) 2_766 ? O8 Mn5A 2.270(2) 1_554 ? O8 Mn2A 2.346(2) 2_765 ? O9 T2 1.596(2) 1_655 ? O9 Mn1A 2.069(2) 1_545 ? O10 T2 1.626(2) 2_666 ? O11 Mn2A 2.119(2) 2_666 ? O11 Na2 2.513(3) 2_566 ? O12 T3 1.618(2) 2_666 ? O12 Mn4A 2.190(2) 2_665 ? O12 Mn5A 2.231(2) 1_554 ? O13 T4 1.602(2) 2_666 ? O13 Mn5A 2.178(2) 2_666 ? O13 Mn3A 2.191(2) 2_665 ? O13 Mn4A 2.287(2) 2_665 ? O14 Mn4A 2.107(2) 2_666 ? O14 Mn1A 2.190(2) 2_666 ? O15 T5 1.607(2) 2_667 ? O15 Mn2A 2.189(2) 2_666 ? O15 Mn3A 2.199(2) 2_676 ? O15 Mn1A 2.308(2) 2_676 ? O16 Na1 2.451(2) 1_565 ? O17 Mn5A 2.159(2) 2_666 ? O18 T6B 1.670(2) 2_666 ? O18 T6A 1.670(2) 2_666 ? O18 Mn2A 2.222(2) 1_455 ? O18 Mn5A 2.374(2) 2_666 ? O19 Mn3A 2.116(2) 1_445 ? O19 Mn2A 2.161(2) 1_455 ? O19 Mn3A 2.163(2) 2_665 ? O19 H19 0.946(18) . ? 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 O5 Na1 O5 180.0 1_545 2_666 ? O5 Na1 O16 79.87(7) 1_545 2_666 ? O5 Na1 O16 100.13(7) 2_666 2_666 ? O5 Na1 O16 100.13(7) 1_545 1_545 ? O5 Na1 O16 79.87(7) 2_666 1_545 ? O16 Na1 O16 180.0 2_666 1_545 ? O5 Na1 O1 60.58(6) 1_545 . ? O5 Na1 O1 119.42(6) 2_666 . ? O16 Na1 O1 81.38(7) 2_666 . ? O16 Na1 O1 98.62(7) 1_545 . ? O5 Na1 O1 119.42(6) 1_545 2_656 ? O5 Na1 O1 60.58(6) 2_666 2_656 ? O16 Na1 O1 98.62(7) 2_666 2_656 ? O16 Na1 O1 81.38(7) 1_545 2_656 ? O1 Na1 O1 180.0 . 2_656 ? O5 Na1 O6 121.62(6) 1_545 2_666 ? O5 Na1 O6 58.38(6) 2_666 2_666 ? O16 Na1 O6 59.70(6) 2_666 2_666 ? O16 Na1 O6 120.30(6) 1_545 2_666 ? O1 Na1 O6 72.47(6) . 2_666 ? O1 Na1 O6 107.53(6) 2_656 2_666 ? O5 Na1 O6 58.38(6) 1_545 1_545 ? O5 Na1 O6 121.62(6) 2_666 1_545 ? O16 Na1 O6 120.30(6) 2_666 1_545 ? O16 Na1 O6 59.70(6) 1_545 1_545 ? O1 Na1 O6 107.53(6) . 1_545 ? O1 Na1 O6 72.47(6) 2_656 1_545 ? O6 Na1 O6 180.0 2_666 1_545 ? O5 Na1 T5 30.99(5) 1_545 . ? O5 Na1 T5 149.01(5) 2_666 . ? O16 Na1 T5 73.59(5) 2_666 . ? O16 Na1 T5 106.41(5) 1_545 . ? O1 Na1 T5 30.50(4) . . ? O1 Na1 T5 149.50(4) 2_656 . ? O6 Na1 T5 94.07(4) 2_666 . ? O6 Na1 T5 85.93(4) 1_545 . ? O5 Na1 T5 149.01(5) 1_545 2_656 ? O5 Na1 T5 30.99(5) 2_666 2_656 ? O16 Na1 T5 106.41(5) 2_666 2_656 ? O16 Na1 T5 73.59(5) 1_545 2_656 ? O1 Na1 T5 149.50(4) . 2_656 ? O1 Na1 T5 30.50(4) 2_656 2_656 ? O6 Na1 T5 85.93(4) 2_666 2_656 ? O6 Na1 T5 94.07(4) 1_545 2_656 ? T5 Na1 T5 180.0 . 2_656 ? O5 Na1 T6B 98.11(5) 1_545 2_666 ? O5 Na1 T6B 81.89(5) 2_666 2_666 ? O16 Na1 T6B 28.73(5) 2_666 2_666 ? O16 Na1 T6B 151.27(5) 1_545 2_666 ? O1 Na1 T6B 71.57(5) . 2_666 ? O1 Na1 T6B 108.43(5) 2_656 2_666 ? O6 Na1 T6B 31.38(4) 2_666 2_666 ? O6 Na1 T6B 148.62(4) 1_545 2_666 ? T5 Na1 T6B 79.140(15) . 2_666 ? T5 Na1 T6B 100.860(15) 2_656 2_666 ? O5 Na1 T6B 81.89(5) 1_545 1_545 ? O5 Na1 T6B 98.11(5) 2_666 1_545 ? O16 Na1 T6B 151.27(5) 2_666 1_545 ? O16 Na1 T6B 28.73(5) 1_545 1_545 ? O1 Na1 T6B 108.43(5) . 1_545 ? O1 Na1 T6B 71.57(5) 2_656 1_545 ? O6 Na1 T6B 148.62(4) 2_666 1_545 ? O6 Na1 T6B 31.38(4) 1_545 1_545 ? T5 Na1 T6B 100.860(15) . 1_545 ? T5 Na1 T6B 79.140(15) 2_656 1_545 ? T6B Na1 T6B 180.000(1) 2_666 1_545 ? O18 Na2 O4 127.85(13) . . ? O18 Na2 O7 81.47(10) . 2_666 ? O4 Na2 O7 138.35(13) . 2_666 ? O18 Na2 O3 90.31(11) . . ? O4 Na2 O3 67.76(9) . . ? O7 Na2 O3 150.15(13) 2_666 . ? O18 Na2 O6 95.38(11) . . ? O4 Na2 O6 64.70(9) . . ? O7 Na2 O6 86.11(10) 2_666 . ? O3 Na2 O6 123.37(12) . . ? O18 Na2 O11 80.64(10) . 2_566 ? O4 Na2 O11 140.78(13) . 2_566 ? O7 Na2 O11 61.95(9) 2_666 2_566 ? O3 Na2 O11 88.47(10) . 2_566 ? O6 Na2 O11 148.05(12) . 2_566 ? O18 Na2 O2 143.39(12) . 2_666 ? O4 Na2 O2 82.06(9) . 2_666 ? O7 Na2 O2 62.33(9) 2_666 2_666 ? O3 Na2 O2 123.66(11) . 2_666 ? O6 Na2 O2 77.89(9) . 2_666 ? O11 Na2 O2 86.57(10) 2_566 2_666 ? O18 Na2 T3 113.65(10) . . ? O4 Na2 T3 33.71(6) . . ? O7 Na2 T3 164.59(12) 2_666 . ? O3 Na2 T3 34.16(6) . . ? O6 Na2 T3 95.00(8) . . ? O11 Na2 T3 115.75(10) 2_566 . ? O2 Na2 T3 102.82(8) 2_666 . ? O18 Na2 O3 136.08(11) . 2_566 ? O4 Na2 O3 85.43(9) . 2_566 ? O7 Na2 O3 90.26(10) 2_666 2_566 ? O3 Na2 O3 75.89(10) . 2_566 ? O6 Na2 O3 127.19(11) . 2_566 ? O11 Na2 O3 57.89(8) 2_566 2_566 ? O2 Na2 O3 54.55(7) 2_666 2_566 ? T3 Na2 O3 76.81(7) . 2_566 ? O18 Na2 T4 113.12(10) . . ? O4 Na2 T4 31.82(6) . . ? O7 Na2 T4 115.47(10) 2_666 . ? O3 Na2 T4 94.18(9) . . ? O6 Na2 T4 33.02(6) . . ? O11 Na2 T4 165.92(11) 2_566 . ? O2 Na2 T4 80.45(7) 2_666 . ? T3 Na2 T4 62.62(5) . . ? O3 Na2 T4 109.38(8) 2_566 . ? O18 Na2 T1 111.66(10) . 2_666 ? O4 Na2 T1 109.89(10) . 2_666 ? O7 Na2 T1 30.88(6) 2_666 2_666 ? O3 Na2 T1 149.15(11) . 2_666 ? O6 Na2 T1 77.45(8) . 2_666 ? O11 Na2 T1 74.78(8) 2_566 2_666 ? O2 Na2 T1 31.76(5) 2_666 2_666 ? T3 Na2 T1 134.56(8) . 2_666 ? O3 Na2 T1 73.27(7) 2_566 2_666 ? T4 Na2 T1 96.44(7) . 2_666 ? O18 Na2 Mn2A 42.96(7) . 1_455 ? O4 Na2 Mn2A 144.23(10) . 1_455 ? O7 Na2 Mn2A 77.30(8) 2_666 1_455 ? O3 Na2 Mn2A 77.21(8) . 1_455 ? O6 Na2 Mn2A 136.57(10) . 1_455 ? O11 Na2 Mn2A 40.58(6) 2_566 1_455 ? O2 Na2 Mn2A 125.40(9) 2_666 1_455 ? T3 Na2 Mn2A 111.30(7) . 1_455 ? O3 Na2 Mn2A 93.12(7) 2_566 1_455 ? T4 Na2 Mn2A 153.36(9) . 1_455 ? T1 Na2 Mn2A 103.79(6) 2_666 1_455 ? O9 Mn1A O10 103.87(8) 1_565 . ? O9 Mn1A O16 110.07(8) 1_565 . ? O10 Mn1A O16 93.23(8) . . ? O9 Mn1A O14 157.32(8) 1_565 2_666 ? O10 Mn1A O14 86.14(7) . 2_666 ? O16 Mn1A O14 89.26(8) . 2_666 ? O9 Mn1A O15 81.88(7) 1_565 2_676 ? O10 Mn1A O15 84.70(7) . 2_676 ? O16 Mn1A O15 168.00(8) . 2_676 ? O14 Mn1A O15 78.81(7) 2_666 2_676 ? O9 Mn1A O5 106.15(7) 1_565 2_676 ? O10 Mn1A O5 149.58(7) . 2_676 ? O16 Mn1A O5 81.10(7) . 2_676 ? O14 Mn1A O5 64.05(7) 2_666 2_676 ? O15 Mn1A O5 94.70(7) 2_676 2_676 ? O9 Mn1A Mn4A 149.24(6) 1_565 . ? O10 Mn1A Mn4A 45.67(5) . . ? O16 Mn1A Mn4A 80.60(6) . . ? O14 Mn1A Mn4A 42.72(5) 2_666 . ? O15 Mn1A Mn4A 89.59(5) 2_676 . ? O5 Mn1A Mn4A 103.97(5) 2_676 . ? O9 Mn1A Mn2A 40.05(6) 1_565 1_565 ? O10 Mn1A Mn2A 91.61(6) . 1_565 ? O16 Mn1A Mn2A 149.78(6) . 1_565 ? O14 Mn1A Mn2A 120.83(6) 2_666 1_565 ? O15 Mn1A Mn2A 42.22(5) 2_676 1_565 ? O5 Mn1A Mn2A 108.31(5) 2_676 1_565 ? Mn4A Mn1A Mn2A 122.463(18) . 1_565 ? O9 Mn1A Mn3A 91.15(6) 1_565 . ? O10 Mn1A Mn3A 43.16(5) . . ? O16 Mn1A Mn3A 135.83(6) . . ? O14 Mn1A Mn3A 82.30(5) 2_666 . ? O15 Mn1A Mn3A 41.67(5) 2_676 . ? O5 Mn1A Mn3A 130.79(5) 2_676 . ? Mn4A Mn1A Mn3A 63.999(14) . . ? Mn2A Mn1A Mn3A 58.749(13) 1_565 . ? O9 Mn1A Na1 105.64(6) 1_565 1_565 ? O10 Mn1A Na1 131.65(6) . 1_565 ? O16 Mn1A Na1 40.61(6) . 1_565 ? O14 Mn1A Na1 81.02(5) 2_666 1_565 ? O15 Mn1A Na1 136.64(5) 2_676 1_565 ? O5 Mn1A Na1 41.96(4) 2_676 1_565 ? Mn4A Mn1A Na1 100.831(14) . 1_565 ? Mn2A Mn1A Na1 134.606(15) 1_565 1_565 ? Mn3A Mn1A Na1 162.953(16) . 1_565 ? O11 Mn2A O9 97.97(8) 2_666 . ? O11 Mn2A O19 160.13(8) 2_666 1_655 ? O9 Mn2A O19 101.90(8) . 1_655 ? O11 Mn2A O15 98.47(8) 2_666 2_666 ? O9 Mn2A O15 83.29(7) . 2_666 ? O19 Mn2A O15 83.70(8) 1_655 2_666 ? O11 Mn2A O18 91.47(8) 2_666 1_655 ? O9 Mn2A O18 99.13(8) . 1_655 ? O19 Mn2A O18 85.68(8) 1_655 1_655 ? O15 Mn2A O18 169.37(8) 2_666 1_655 ? O11 Mn2A O8 81.52(8) 2_666 2_765 ? O9 Mn2A O8 178.02(7) . 2_765 ? O19 Mn2A O8 78.61(8) 1_655 2_765 ? O15 Mn2A O8 94.88(7) 2_666 2_765 ? O18 Mn2A O8 82.81(8) 1_655 2_765 ? O11 Mn2A Mn3A 138.62(6) 2_666 1_545 ? O9 Mn2A Mn3A 92.27(6) . 1_545 ? O19 Mn2A Mn3A 40.73(6) 1_655 1_545 ? O15 Mn2A Mn3A 43.01(5) 2_666 1_545 ? O18 Mn2A Mn3A 126.37(6) 1_655 1_545 ? O8 Mn2A Mn3A 86.89(5) 2_765 1_545 ? O11 Mn2A Mn1A 105.48(6) 2_666 1_545 ? O9 Mn2A Mn1A 38.56(5) . 1_545 ? O19 Mn2A Mn1A 90.11(6) 1_655 1_545 ? O15 Mn2A Mn1A 45.12(5) 2_666 1_545 ? O18 Mn2A Mn1A 135.27(6) 1_655 1_545 ? O8 Mn2A Mn1A 139.70(5) 2_765 1_545 ? Mn3A Mn2A Mn1A 61.328(14) 1_545 1_545 ? O11 Mn2A Na2 50.48(7) 2_666 1_655 ? O9 Mn2A Na2 87.87(7) . 1_655 ? O19 Mn2A Na2 130.16(7) 1_655 1_655 ? O15 Mn2A Na2 146.13(7) 2_666 1_655 ? O18 Mn2A Na2 44.49(7) 1_655 1_655 ? O8 Mn2A Na2 93.26(6) 2_765 1_655 ? Mn3A Mn2A Na2 170.62(5) 1_545 1_655 ? Mn1A Mn2A Na2 122.21(4) 1_545 1_655 ? O11 Mn2A Mn3A 121.09(6) 2_666 2_765 ? O9 Mn2A Mn3A 140.94(6) . 2_765 ? O19 Mn2A Mn3A 39.04(6) 1_655 2_765 ? O15 Mn2A Mn3A 90.70(5) 2_666 2_765 ? O18 Mn2A Mn3A 80.90(6) 1_655 2_765 ? O8 Mn2A Mn3A 39.63(5) 2_765 2_765 ? Mn3A Mn2A Mn3A 59.433(16) 1_545 2_765 ? Mn1A Mn2A Mn3A 120.608(17) 1_545 2_765 ? Na2 Mn2A Mn3A 115.68(4) 1_655 2_765 ? O19 Mn3A O8 95.60(8) 1_665 . ? O19 Mn3A O19 80.68(8) 1_665 2_665 ? O8 Mn3A O19 82.87(8) . 2_665 ? O19 Mn3A O13 178.68(8) 1_665 2_665 ? O8 Mn3A O13 85.71(8) . 2_665 ? O19 Mn3A O13 99.66(8) 2_665 2_665 ? O19 Mn3A O15 84.53(8) 1_665 2_676 ? O8 Mn3A O15 176.98(8) . 2_676 ? O19 Mn3A O15 100.12(8) 2_665 2_676 ? O13 Mn3A O15 94.16(7) 2_665 2_676 ? O19 Mn3A O10 98.25(8) 1_665 . ? O8 Mn3A O10 92.52(8) . . ? O19 Mn3A O10 175.12(8) 2_665 . ? O13 Mn3A O10 81.53(7) 2_665 . ? O15 Mn3A O10 84.48(7) 2_676 . ? O19 Mn3A Mn2A 41.80(6) 1_665 1_565 ? O8 Mn3A Mn2A 137.16(6) . 1_565 ? O19 Mn3A Mn2A 91.87(6) 2_665 1_565 ? O13 Mn3A Mn2A 136.88(5) 2_665 1_565 ? O15 Mn3A Mn2A 42.77(5) 2_676 1_565 ? O10 Mn3A Mn2A 90.43(5) . 1_565 ? O19 Mn3A Mn5A 139.62(6) 1_665 1_554 ? O8 Mn3A Mn5A 44.02(5) . 1_554 ? O19 Mn3A Mn5A 91.68(6) 2_665 1_554 ? O13 Mn3A Mn5A 41.69(5) 2_665 1_554 ? O15 Mn3A Mn5A 135.79(5) 2_676 1_554 ? O10 Mn3A Mn5A 86.07(5) . 1_554 ? Mn2A Mn3A Mn5A 176.401(19) 1_565 1_554 ? O19 Mn3A Mn3A 40.88(6) 1_665 2_775 ? O8 Mn3A Mn3A 88.91(6) . 2_775 ? O19 Mn3A Mn3A 39.80(5) 2_665 2_775 ? O13 Mn3A Mn3A 139.44(6) 2_665 2_775 ? O15 Mn3A Mn3A 93.14(5) 2_676 2_775 ? O10 Mn3A Mn3A 138.93(5) . 2_775 ? Mn2A Mn3A Mn3A 62.494(16) 1_565 2_775 ? Mn5A Mn3A Mn3A 120.90(2) 1_554 2_775 ? O19 Mn3A Mn1A 89.70(6) 1_665 . ? O8 Mn3A Mn1A 132.72(6) . . ? O19 Mn3A Mn1A 144.09(6) 2_665 . ? O13 Mn3A Mn1A 89.30(5) 2_665 . ? O15 Mn3A Mn1A 44.26(5) 2_676 . ? O10 Mn3A Mn1A 40.35(5) . . ? Mn2A Mn3A Mn1A 59.924(13) 1_565 . ? Mn5A Mn3A Mn1A 116.590(17) 1_554 . ? Mn3A Mn3A Mn1A 122.26(2) 2_775 . ? O19 Mn3A Mn2A 88.82(6) 1_665 2_765 ? O8 Mn3A Mn2A 43.94(6) . 2_765 ? O19 Mn3A Mn2A 39.00(6) 2_665 2_765 ? O13 Mn3A Mn2A 92.24(5) 2_665 2_765 ? O15 Mn3A Mn2A 139.07(5) 2_676 2_765 ? O10 Mn3A Mn2A 136.44(5) . 2_765 ? Mn2A Mn3A Mn2A 120.567(16) 1_565 2_765 ? Mn5A Mn3A Mn2A 62.841(14) 1_554 2_765 ? Mn3A Mn3A Mn2A 58.072(15) 2_775 2_765 ? Mn1A Mn3A Mn2A 176.112(19) . 2_765 ? O19 Mn3A Mn4A 137.88(6) 1_665 . ? O8 Mn3A Mn4A 93.76(6) . . ? O19 Mn3A Mn4A 141.31(6) 2_665 . ? O13 Mn3A Mn4A 41.71(5) 2_665 . ? O15 Mn3A Mn4A 84.17(5) 2_676 . ? O10 Mn3A Mn4A 40.30(5) . . ? Mn2A Mn3A Mn4A 114.875(17) 1_565 . ? Mn5A Mn3A Mn4A 61.750(13) 1_554 . ? Mn3A Mn3A Mn4A 177.24(2) 2_775 . ? Mn1A Mn3A Mn4A 55.195(13) . . ? Mn2A Mn3A Mn4A 124.551(17) 2_765 . ? O14 Mn4A O12 99.89(8) 2_666 2_665 ? O14 Mn4A O17 94.74(8) 2_666 . ? O12 Mn4A O17 81.04(7) 2_665 . ? O14 Mn4A O10 86.42(8) 2_666 . ? O12 Mn4A O10 172.91(7) 2_665 . ? O17 Mn4A O10 101.79(8) . . ? O14 Mn4A O12 166.16(8) 2_666 . ? O12 Mn4A O12 83.02(8) 2_665 . ? O17 Mn4A O12 99.09(8) . . ? O10 Mn4A O12 90.09(7) . . ? O14 Mn4A O13 87.19(8) 2_666 2_665 ? O12 Mn4A O13 96.42(7) 2_665 2_665 ? O17 Mn4A O13 177.03(7) . 2_665 ? O10 Mn4A O13 80.56(7) . 2_665 ? O12 Mn4A O13 79.02(7) . 2_665 ? O14 Mn4A Mn1A 44.83(6) 2_666 . ? O12 Mn4A Mn1A 143.10(6) 2_665 . ? O17 Mn4A Mn1A 90.33(5) . . ? O10 Mn4A Mn1A 43.85(5) . . ? O12 Mn4A Mn1A 133.87(5) . . ? O13 Mn4A Mn1A 92.62(5) 2_665 . ? O14 Mn4A Mn4A 140.33(6) 2_666 2_665 ? O12 Mn4A Mn4A 42.15(5) 2_665 2_665 ? O17 Mn4A Mn4A 90.24(6) . 2_665 ? O10 Mn4A Mn4A 130.94(6) . 2_665 ? O12 Mn4A Mn4A 40.87(5) . 2_665 ? O13 Mn4A Mn4A 86.84(5) 2_665 2_665 ? Mn1A Mn4A Mn4A 174.70(2) . 2_665 ? O14 Mn4A Mn5A 99.40(6) 2_666 2_666 ? O12 Mn4A Mn5A 41.45(5) 2_665 2_666 ? O17 Mn4A Mn5A 39.59(5) . 2_666 ? O10 Mn4A Mn5A 141.02(5) . 2_666 ? O12 Mn4A Mn5A 91.73(5) . 2_666 ? O13 Mn4A Mn5A 137.86(5) 2_665 2_666 ? Mn1A Mn4A Mn5A 121.203(17) . 2_666 ? Mn4A Mn4A Mn5A 61.730(15) 2_665 2_666 ? O14 Mn4A Mn3A 81.02(6) 2_666 . ? O12 Mn4A Mn3A 136.01(6) 2_665 . ? O17 Mn4A Mn3A 142.94(6) . . ? O10 Mn4A Mn3A 41.43(5) . . ? O12 Mn4A Mn3A 87.49(5) . . ? O13 Mn4A Mn3A 39.60(5) 2_665 . ? Mn1A Mn4A Mn3A 60.806(14) . . ? Mn4A Mn4A Mn3A 116.41(2) 2_665 . ? Mn5A Mn4A Mn3A 177.457(18) 2_666 . ? O14 Mn4A Mn5A 126.08(6) 2_666 1_554 ? O12 Mn4A Mn5A 90.64(5) 2_665 1_554 ? O17 Mn4A Mn5A 139.18(6) . 1_554 ? O10 Mn4A Mn5A 82.98(5) . 1_554 ? O12 Mn4A Mn5A 40.10(5) . 1_554 ? O13 Mn4A Mn5A 38.94(5) 2_665 1_554 ? Mn1A Mn4A Mn5A 117.525(17) . 1_554 ? Mn4A Mn4A Mn5A 59.354(15) 2_665 1_554 ? Mn5A Mn4A Mn5A 121.085(15) 2_666 1_554 ? Mn3A Mn4A Mn5A 57.083(13) . 1_554 ? O7 Mn5A O17 96.62(8) . 2_666 ? O7 Mn5A O13 165.01(8) . 2_666 ? O17 Mn5A O13 95.32(8) 2_666 2_666 ? O7 Mn5A O12 109.13(8) . 1_556 ? O17 Mn5A O12 81.00(8) 2_666 1_556 ? O13 Mn5A O12 81.68(8) 2_666 1_556 ? O7 Mn5A O8 84.57(8) . 1_556 ? O17 Mn5A O8 178.23(8) 2_666 1_556 ? O13 Mn5A O8 83.30(7) 2_666 1_556 ? O12 Mn5A O8 99.86(7) 1_556 1_556 ? O7 Mn5A O18 83.39(8) . 2_666 ? O17 Mn5A O18 97.62(8) 2_666 2_666 ? O13 Mn5A O18 86.07(7) 2_666 2_666 ? O12 Mn5A O18 167.47(7) 1_556 2_666 ? O8 Mn5A O18 81.21(7) 1_556 2_666 ? O7 Mn5A Mn3A 125.29(6) . 1_556 ? O17 Mn5A Mn3A 137.28(6) 2_666 1_556 ? O13 Mn5A Mn3A 41.98(5) 2_666 1_556 ? O12 Mn5A Mn3A 91.35(5) 1_556 1_556 ? O8 Mn5A Mn3A 41.32(5) 1_556 1_556 ? O18 Mn5A Mn3A 81.19(5) 2_666 1_556 ? O7 Mn5A Na2 43.00(7) . 2_666 ? O17 Mn5A Na2 87.15(7) 2_666 2_666 ? O13 Mn5A Na2 128.98(7) 2_666 2_666 ? O12 Mn5A Na2 148.22(7) 1_556 2_666 ? O8 Mn5A Na2 92.86(7) 1_556 2_666 ? O18 Mn5A Na2 43.35(6) 2_666 2_666 ? Mn3A Mn5A Na2 116.63(4) 1_556 2_666 ? O7 Mn5A Mn4A 106.77(6) . 2_666 ? O17 Mn5A Mn4A 40.47(5) 2_666 2_666 ? O13 Mn5A Mn4A 88.21(6) 2_666 2_666 ? O12 Mn5A Mn4A 40.52(5) 1_556 2_666 ? O8 Mn5A Mn4A 140.37(5) 1_556 2_666 ? O18 Mn5A Mn4A 136.84(5) 2_666 2_666 ? Mn3A Mn5A Mn4A 120.050(17) 1_556 2_666 ? Na2 Mn5A Mn4A 121.64(4) 2_666 2_666 ? O7 Mn5A Mn4A 148.03(6) . 1_556 ? O17 Mn5A Mn4A 88.44(6) 2_666 1_556 ? O13 Mn5A Mn4A 41.27(5) 2_666 1_556 ? O12 Mn5A Mn4A 40.43(5) 1_556 1_556 ? O8 Mn5A Mn4A 91.22(5) 1_556 1_556 ? O18 Mn5A Mn4A 127.33(5) 2_666 1_556 ? Mn3A Mn5A Mn4A 61.167(13) 1_556 1_556 ? Na2 Mn5A Mn4A 168.75(5) 2_666 1_556 ? Mn4A Mn5A Mn4A 58.915(15) 2_666 1_556 ? O8 T1 O1 115.70(11) 2_766 . ? O8 T1 O7 111.10(11) 2_766 . ? O1 T1 O7 107.69(11) . . ? O8 T1 O2 109.84(11) 2_766 . ? O1 T1 O2 103.75(11) . . ? O7 T1 O2 108.32(12) . . ? O8 T1 Na2 133.68(9) 2_766 2_666 ? O1 T1 Na2 110.27(9) . 2_666 ? O7 T1 Na2 46.36(9) . 2_666 ? O2 T1 Na2 62.65(9) . 2_666 ? O9 T2 O10 114.69(11) 1_455 2_666 ? O9 T2 O2 108.76(11) 1_455 1_455 ? O10 T2 O2 109.21(11) 2_666 1_455 ? O9 T2 O3 110.36(11) 1_455 . ? O10 T2 O3 107.71(11) 2_666 . ? O2 T2 O3 105.73(11) 1_455 . ? O11 T3 O12 112.97(11) . 2_666 ? O11 T3 O4 108.73(11) . . ? O12 T3 O4 111.05(11) 2_666 . ? O11 T3 O3 110.58(12) . . ? O12 T3 O3 108.38(11) 2_666 . ? O4 T3 O3 104.83(11) . . ? O11 T3 Na2 119.53(10) . . ? O12 T3 Na2 127.50(9) 2_666 . ? O4 T3 Na2 51.39(9) . . ? O3 T3 Na2 53.64(9) . . ? O13 T4 O4 113.13(11) 2_666 . ? O13 T4 O5 112.10(11) 2_666 . ? O4 T4 O5 108.91(11) . . ? O13 T4 O6 112.10(11) 2_666 . ? O4 T4 O6 103.72(11) . . ? O5 T4 O6 106.34(11) . . ? O13 T4 Na2 123.88(9) 2_666 . ? O4 T4 Na2 48.55(9) . . ? O5 T4 Na2 124.00(9) . . ? O6 T4 Na2 55.46(9) . . ? O14 T5 O15 119.47(11) . 2_667 ? O14 T5 O1 110.37(11) . . ? O15 T5 O1 108.40(11) 2_667 . ? O14 T5 O5 104.21(11) . 1_545 ? O15 T5 O5 111.88(11) 2_667 1_545 ? O1 T5 O5 100.91(11) . 1_545 ? O14 T5 Na1 106.07(8) . . ? O15 T5 Na1 134.31(8) 2_667 . ? O1 T5 Na1 54.26(8) . . ? O5 T5 Na1 48.55(7) 1_545 . ? O16 T6A O17 113.01(11) . . ? O16 T6A O18 113.94(11) . 2_666 ? O17 T6A O18 109.43(11) . 2_666 ? O16 T6A O6 105.44(11) . . ? O17 T6A O6 109.08(10) . . ? O18 T6A O6 105.50(10) 2_666 . ? T1 O1 T5 142.01(14) . . ? T1 O1 Na1 119.98(10) . . ? T5 O1 Na1 95.24(9) . . ? T1 O2 T2 136.00(14) . 1_655 ? T1 O2 Na2 85.58(10) . 2_666 ? T2 O2 Na2 99.65(11) 1_655 2_666 ? T3 O3 T2 133.88(13) . . ? T3 O3 Na2 92.20(11) . . ? T2 O3 Na2 132.23(12) . . ? T3 O3 Na2 86.76(10) . 2_566 ? T2 O3 Na2 92.26(10) . 2_566 ? Na2 O3 Na2 104.11(10) . 2_566 ? T4 O4 T3 144.56(14) . . ? T4 O4 Na2 99.62(11) . . ? T3 O4 Na2 94.90(11) . . ? T4 O5 T5 139.53(14) . 1_565 ? T4 O5 Na1 106.06(10) . 1_565 ? T5 O5 Na1 100.47(9) 1_565 1_565 ? T4 O5 Mn1A 122.31(10) . 2_676 ? T5 O5 Mn1A 86.03(8) 1_565 2_676 ? Na1 O5 Mn1A 92.08(7) 1_565 2_676 ? T4 O6 T6A 133.12(13) . . ? T4 O6 Na2 91.52(10) . . ? T6A O6 Na2 128.93(12) . . ? T4 O6 Na1 89.21(9) . 1_565 ? T6A O6 Na1 87.99(8) . 1_565 ? Na2 O6 Na1 121.10(10) . 1_565 ? T1 O7 Mn5A 142.58(13) . . ? T1 O7 Na2 102.75(12) . 2_666 ? Mn5A O7 Na2 98.17(10) . 2_666 ? T1 O7 H7 111(3) . . ? Mn5A O7 H7 106(3) . . ? Na2 O7 H7 66(3) 2_666 . ? T1 O8 Mn3A 115.67(11) 2_766 . ? T1 O8 Mn5A 130.84(12) 2_766 1_554 ? Mn3A O8 Mn5A 94.66(8) . 1_554 ? T1 O8 Mn2A 115.72(10) 2_766 2_765 ? Mn3A O8 Mn2A 96.44(8) . 2_765 ? Mn5A O8 Mn2A 96.72(8) 1_554 2_765 ? T2 O9 Mn1A 127.38(12) 1_655 1_545 ? T2 O9 Mn2A 129.64(12) 1_655 . ? Mn1A O9 Mn2A 101.39(8) 1_545 . ? T2 O10 Mn1A 124.92(11) 2_666 . ? T2 O10 Mn4A 120.98(11) 2_666 . ? Mn1A O10 Mn4A 90.48(7) . . ? T2 O10 Mn3A 118.92(11) 2_666 . ? Mn1A O10 Mn3A 96.49(8) . . ? Mn4A O10 Mn3A 98.27(8) . . ? T3 O11 Mn2A 138.61(12) . 2_666 ? T3 O11 Na2 103.85(11) . 2_566 ? Mn2A O11 Na2 88.94(9) 2_666 2_566 ? T3 O12 Mn4A 117.34(11) 2_666 2_665 ? T3 O12 Mn5A 122.77(11) 2_666 1_554 ? Mn4A O12 Mn5A 98.02(8) 2_665 1_554 ? T3 O12 Mn4A 117.43(11) 2_666 . ? Mn4A O12 Mn4A 96.98(8) 2_665 . ? Mn5A O12 Mn4A 99.47(8) 1_554 . ? T4 O13 Mn5A 123.99(11) 2_666 2_666 ? T4 O13 Mn3A 120.57(11) 2_666 2_665 ? Mn5A O13 Mn3A 96.33(8) 2_666 2_665 ? T4 O13 Mn4A 112.83(10) 2_666 2_665 ? Mn5A O13 Mn4A 99.79(8) 2_666 2_665 ? Mn3A O13 Mn4A 98.69(8) 2_665 2_665 ? T5 O14 Mn4A 146.35(12) . 2_666 ? T5 O14 Mn1A 104.79(10) . 2_666 ? Mn4A O14 Mn1A 92.45(8) 2_666 2_666 ? T5 O15 Mn2A 122.50(11) 2_667 2_666 ? T5 O15 Mn3A 116.84(11) 2_667 2_676 ? Mn2A O15 Mn3A 94.22(8) 2_666 2_676 ? T5 O15 Mn1A 128.33(11) 2_667 2_676 ? Mn2A O15 Mn1A 92.66(7) 2_666 2_676 ? Mn3A O15 Mn1A 94.08(8) 2_676 2_676 ? T6A O16 Mn1A 132.80(12) . . ? T6A O16 Na1 105.58(10) . 1_565 ? Mn1A O16 Na1 104.07(8) . 1_565 ? T6A O17 Mn5A 134.17(11) . 2_666 ? T6A O17 Mn4A 120.12(11) . . ? Mn5A O17 Mn4A 99.94(8) 2_666 . ? T6B O18 T6A 0.00(3) 2_666 2_666 ? T6B O18 Mn2A 120.68(11) 2_666 1_455 ? T6A O18 Mn2A 120.68(11) 2_666 1_455 ? T6B O18 Na2 120.94(13) 2_666 . ? T6A O18 Na2 120.94(13) 2_666 . ? Mn2A O18 Na2 92.55(10) 1_455 . ? T6B O18 Mn5A 125.99(11) 2_666 2_666 ? T6A O18 Mn5A 125.99(11) 2_666 2_666 ? Mn2A O18 Mn5A 97.24(8) 1_455 2_666 ? Na2 O18 Mn5A 91.17(9) . 2_666 ? Mn3A O19 Mn2A 97.47(8) 1_445 1_455 ? Mn3A O19 Mn3A 99.32(8) 1_445 2_665 ? Mn2A O19 Mn3A 101.96(9) 1_455 2_665 ? Mn3A O19 H19 129(2) 1_445 . ? Mn2A O19 H19 107(2) 1_455 . ? Mn3A O19 H19 118(2) 2_665 . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 32.28 _diffrn_measured_fraction_theta_full 0.933 _refine_diff_density_max 0.807 _refine_diff_density_min -0.659 _refine_diff_density_rms 0.138