# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Andreas Eichhofer' _publ_contact_author_email EICHHOEFER@INT.FZK.DE loop_ _publ_author_name A.Eichhofer R.A.Mole R.Viswanath P.T.Wood data_1 _database_code_depnum_ccdc_archive 'CCDC 612695' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[Mn32Se16(SePh)36(PnPr3)4]' _chemical_formula_sum 'C252 H264 Mn32 P4 Se50' _chemical_formula_weight 9122.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0043 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1251 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3569 0.9147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.5931 2.6709 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M P23 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' _cell_length_a 22.272(3) _cell_length_b 22.272(3) _cell_length_c 22.272(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11049(2) _cell_formula_units_Z 1 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description cubes _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4336 _exptl_absorpt_coefficient_mu 6.789 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(2) _diffrn_radiation_wavelength 0.80000 _diffrn_radiation_type ? _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 15661 _diffrn_reflns_av_R_equivalents 0.1002 _diffrn_reflns_av_sigmaI/netI 0.0673 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 24.59 _reflns_number_total 4340 _reflns_number_gt 3822 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Schakal 97' _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^ > 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^)+(0.1000P)^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_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(2) _refine_ls_number_reflns 4340 _refine_ls_number_parameters 240 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.1392 _refine_ls_wR_factor_gt 0.1327 _refine_ls_goodness_of_fit_ref 0.931 _refine_ls_restrained_S_all 0.931 _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 Se1 Se 1.0000 0.13272(7) 0.0000 0.0482(4) Uani 1 2 d S . . Se2 Se 1.13671(5) 0.13671(5) 0.13671(5) 0.0539(5) Uani 1 3 d S . . Se3 Se 1.13015(5) 0.13015(5) -0.13015(5) 0.0484(5) Uani 1 3 d S . . Se4 Se 1.10812(5) 0.27766(5) 0.00563(6) 0.0566(3) Uani 1 1 d . . . Se5 Se 1.25003(6) 0.27168(5) -0.12578(6) 0.0625(4) Uani 1 1 d . . . Se6 Se 1.24683(5) 0.13428(5) -0.01960(5) 0.0560(3) Uani 1 1 d . . . Mn1 Mn 1.23229(8) 0.23229(8) -0.23229(8) 0.0660(9) Uani 1 3 d S . . Mn2 Mn 1.17392(8) 0.21231(8) -0.06188(8) 0.0595(5) Uani 1 1 d . . . Mn3 Mn 1.06415(7) 0.06415(7) -0.06415(7) 0.0497(7) Uani 1 3 d S . . Mn4 Mn 1.06371(8) 0.19339(8) 0.07348(8) 0.0538(5) Uani 1 1 d . . . P1 P 1.2977(2) 0.2977(2) -0.2977(2) 0.112(3) Uani 1 3 d S . . C1 C 1.1689(5) 0.3150(5) 0.0532(5) 0.056(3) Uani 1 1 d . . . C2 C 1.1776(7) 0.3038(6) 0.1132(8) 0.095(5) Uani 1 1 d . . . H2 H 1.1523 0.2751 0.1322 0.114 Uiso 1 1 calc R . . C3 C 1.2211(8) 0.3318(7) 0.1477(9) 0.122(7) Uani 1 1 d . . . H3 H 1.2261 0.3223 0.1890 0.146 Uiso 1 1 calc R . . C4 C 1.2558(9) 0.3725(7) 0.1207(10) 0.125(7) Uani 1 1 d . . . H4 H 1.2861 0.3925 0.1431 0.150 Uiso 1 1 calc R . . C5 C 1.2486(9) 0.3854(7) 0.0633(9) 0.114(6) Uani 1 1 d . . . H5 H 1.2748 0.4135 0.0446 0.137 Uiso 1 1 calc R . . C6 C 1.2030(6) 0.3582(7) 0.0294(7) 0.091(5) Uani 1 1 d . . . H6 H 1.1963 0.3707 -0.0108 0.109 Uiso 1 1 calc R . . C7 C 1.2196(6) 0.3526(6) -0.1348(5) 0.067(3) Uani 1 1 d . . . C8 C 1.1623(7) 0.3664(5) -0.1451(6) 0.074(4) Uani 1 1 d . . . H8 H 1.1344 0.3344 -0.1491 0.089 Uiso 1 1 calc R . . C9 C 1.1409(8) 0.4248(6) -0.1502(7) 0.098(5) Uani 1 1 d . . . H9 H 1.0998 0.4331 -0.1580 0.118 Uiso 1 1 calc R . . C10 C 1.1824(9) 0.4697(7) -0.1435(8) 0.109(6) Uani 1 1 d . . . H10 H 1.1699 0.5104 -0.1454 0.131 Uiso 1 1 calc R . . C11 C 1.2403(8) 0.4567(6) -0.1344(10) 0.123(7) Uani 1 1 d . . . H11 H 1.2686 0.4886 -0.1338 0.147 Uiso 1 1 calc R . . C12 C 1.2603(7) 0.3991(7) -0.1258(7) 0.099(5) Uani 1 1 d . . . H12 H 1.3006 0.3912 -0.1142 0.118 Uiso 1 1 calc R . . C13 C 1.3133(5) 0.1712(5) 0.0226(6) 0.067(4) Uani 1 1 d . . . C14 C 1.3102(8) 0.2235(7) 0.0492(10) 0.134(8) Uani 1 1 d . . . H14 H 1.2739 0.2459 0.0496 0.160 Uiso 1 1 calc R . . C15 C 1.3588(9) 0.2439(10) 0.0755(11) 0.173(11) Uani 1 1 d . . . H15 H 1.3567 0.2797 0.0986 0.208 Uiso 1 1 calc R . . C16 C 1.4170(8) 0.2122(11) 0.0697(11) 0.149(9) Uani 1 1 d . . . H16 H 1.4533 0.2307 0.0822 0.179 Uiso 1 1 calc R . . C17 C 1.4169(9) 0.1595(10) 0.0476(10) 0.125(7) Uani 1 1 d . . . H17 H 1.4521 0.1355 0.0497 0.150 Uiso 1 1 calc R . . C18 C 1.3685(6) 0.1384(7) 0.0220(7) 0.089(4) Uani 1 1 d . . . H18 H 1.3701 0.1005 0.0026 0.106 Uiso 1 1 calc R . . C19 C 1.3572(18) 0.3395(19) -0.2660(19) 0.298(19) Uiso 1 1 d . . . H19A H 1.3802 0.3588 -0.2988 0.357 Uiso 1 1 calc R . . H19B H 1.3403 0.3717 -0.2405 0.357 Uiso 1 1 calc R . . C20 C 1.4004(13) 0.3008(13) -0.2278(13) 0.189(11) Uiso 1 1 d . . . H20A H 1.3739 0.2747 -0.2035 0.226 Uiso 1 1 calc R . . H20B H 1.4204 0.2739 -0.2570 0.226 Uiso 1 1 calc R . . C21 C 1.4507(18) 0.3205(18) -0.1843(19) 0.32(2) Uiso 1 1 d . . . H21A H 1.4709 0.2849 -0.1682 0.474 Uiso 1 1 calc R . . H21B H 1.4332 0.3437 -0.1512 0.474 Uiso 1 1 calc R . . H21C H 1.4798 0.3454 -0.2059 0.474 Uiso 1 1 calc R . . 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 0.0527(9) 0.0445(8) 0.0473(9) 0.000 0.0038(8) 0.000 Se2 0.0539(5) 0.0539(5) 0.0539(5) 0.0009(6) 0.0009(6) 0.0009(6) Se3 0.0484(5) 0.0484(5) 0.0484(5) 0.0011(5) 0.0011(5) -0.0011(5) Se4 0.0616(7) 0.0481(7) 0.0601(7) -0.0001(6) 0.0002(6) -0.0044(5) Se5 0.0661(8) 0.0552(7) 0.0662(8) 0.0044(6) 0.0031(6) -0.0092(6) Se6 0.0526(7) 0.0582(7) 0.0574(7) -0.0001(5) 0.0019(5) -0.0024(6) Mn1 0.0660(9) 0.0660(9) 0.0660(9) 0.0051(9) 0.0051(9) -0.0051(9) Mn2 0.0680(12) 0.0495(10) 0.0611(11) -0.0002(8) 0.0026(9) -0.0020(8) Mn3 0.0497(7) 0.0497(7) 0.0497(7) 0.0004(8) 0.0004(8) -0.0004(8) Mn4 0.0537(10) 0.0527(10) 0.0549(10) 0.0002(8) 0.0018(8) -0.0019(8) P1 0.112(3) 0.112(3) 0.112(3) 0.016(3) 0.016(3) -0.016(3) C1 0.055(7) 0.053(7) 0.061(8) -0.014(6) -0.015(6) -0.023(6) C2 0.105(12) 0.060(9) 0.119(14) -0.004(9) -0.021(10) -0.024(8) C3 0.124(14) 0.084(11) 0.157(17) -0.014(11) -0.056(13) -0.048(11) C4 0.141(16) 0.070(11) 0.164(19) -0.023(12) -0.074(15) -0.037(11) C5 0.141(16) 0.080(11) 0.121(15) -0.012(10) -0.011(13) -0.034(11) C6 0.080(9) 0.091(10) 0.101(11) -0.015(9) -0.013(8) -0.048(9) C7 0.071(9) 0.064(8) 0.065(8) 0.009(6) 0.012(7) -0.010(7) C8 0.102(11) 0.035(7) 0.086(10) -0.004(6) -0.007(8) -0.001(7) C9 0.103(12) 0.060(10) 0.131(14) 0.015(9) 0.023(10) -0.001(9) C10 0.142(16) 0.049(9) 0.137(15) 0.009(9) 0.027(12) 0.028(10) C11 0.108(14) 0.027(8) 0.23(2) 0.003(9) 0.047(14) -0.001(8) C12 0.090(11) 0.079(10) 0.127(13) -0.008(9) -0.015(10) -0.019(9) C13 0.048(7) 0.057(8) 0.096(10) 0.028(7) -0.022(6) -0.019(6) C14 0.118(14) 0.065(10) 0.22(2) -0.042(12) -0.084(15) 0.008(9) C15 0.145(17) 0.135(16) 0.24(3) -0.063(17) -0.145(18) 0.006(14) C16 0.077(13) 0.16(2) 0.21(2) 0.031(18) -0.095(14) -0.019(13) C17 0.090(14) 0.114(15) 0.17(2) 0.015(14) -0.053(13) -0.022(11) C18 0.053(8) 0.108(11) 0.105(11) 0.001(9) 0.001(8) 0.016(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 Se1 Mn3 2.5329(12) . ? Se1 Mn3 2.5329(12) 3_755 ? Se1 Mn4 2.553(2) . ? Se1 Mn4 2.553(2) 3_755 ? Se2 Mn4 2.4941(19) 9_654 ? Se2 Mn4 2.4941(19) . ? Se2 Mn4 2.4941(19) 5_645 ? Se3 Mn3 2.546(3) . ? Se3 Mn2 2.5712(18) . ? Se3 Mn2 2.5712(18) 8_645 ? Se3 Mn2 2.5712(18) 11_656 ? Se4 C1 1.911(10) . ? Se4 Mn2 2.555(2) . ? Se4 Mn4 2.605(2) . ? Se5 C7 1.937(13) . ? Se5 Mn1 2.5599(15) . ? Se5 Mn2 2.578(2) . ? Se6 C13 1.935(11) . ? Se6 Mn2 2.558(2) . ? Se6 Mn4 2.587(2) 9_654 ? Mn1 P1 2.522(9) . ? Mn1 Se5 2.5599(15) 8_645 ? Mn1 Se5 2.5599(15) 11_656 ? Mn3 Se1 2.5329(12) 6_665 ? Mn3 Se1 2.5329(12) 9_654 ? Mn4 Se6 2.587(2) 5_645 ? P1 C19 1.77(3) 11_656 ? P1 C19 1.77(3) . ? P1 C19 1.77(3) 8_645 ? C1 C6 1.335(18) . ? C1 C2 1.37(2) . ? C2 C3 1.39(2) . ? C3 C4 1.34(3) . ? C4 C5 1.32(2) . ? C5 C6 1.40(2) . ? C7 C8 1.331(18) . ? C7 C12 1.391(18) . ? C8 C9 1.389(19) . ? C9 C10 1.37(2) . ? C10 C11 1.34(2) . ? C11 C12 1.37(2) . ? C13 C14 1.31(2) . ? C13 C18 1.431(17) . ? C14 C15 1.31(2) . ? C15 C16 1.48(3) . ? C16 C17 1.27(3) . ? C17 C18 1.31(2) . ? C19 C20 1.55(4) . ? C20 C21 1.54(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Mn3 Se1 Mn3 105.84(13) . 3_755 ? Mn3 Se1 Mn4 111.55(4) . . ? Mn3 Se1 Mn4 105.73(5) 3_755 . ? Mn3 Se1 Mn4 105.73(5) . 3_755 ? Mn3 Se1 Mn4 111.55(4) 3_755 3_755 ? Mn4 Se1 Mn4 116.08(10) . 3_755 ? Mn4 Se2 Mn4 104.34(7) 9_654 . ? Mn4 Se2 Mn4 104.34(7) 9_654 5_645 ? Mn4 Se2 Mn4 104.34(7) . 5_645 ? Mn3 Se3 Mn2 106.76(5) . . ? Mn3 Se3 Mn2 106.76(5) . 8_645 ? Mn2 Se3 Mn2 112.04(5) . 8_645 ? Mn3 Se3 Mn2 106.76(5) . 11_656 ? Mn2 Se3 Mn2 112.04(5) . 11_656 ? Mn2 Se3 Mn2 112.04(5) 8_645 11_656 ? C1 Se4 Mn2 99.7(4) . . ? C1 Se4 Mn4 105.1(4) . . ? Mn2 Se4 Mn4 98.56(7) . . ? C7 Se5 Mn1 99.7(4) . . ? C7 Se5 Mn2 107.7(4) . . ? Mn1 Se5 Mn2 103.55(9) . . ? C13 Se6 Mn2 112.0(4) . . ? C13 Se6 Mn4 103.1(4) . 9_654 ? Mn2 Se6 Mn4 109.12(7) . 9_654 ? P1 Mn1 Se5 104.36(7) . . ? P1 Mn1 Se5 104.36(7) . 8_645 ? Se5 Mn1 Se5 114.06(6) . 8_645 ? P1 Mn1 Se5 104.36(7) . 11_656 ? Se5 Mn1 Se5 114.06(6) . 11_656 ? Se5 Mn1 Se5 114.06(6) 8_645 11_656 ? Se4 Mn2 Se6 122.31(8) . . ? Se4 Mn2 Se3 122.41(8) . . ? Se6 Mn2 Se3 88.56(6) . . ? Se4 Mn2 Se5 114.19(7) . . ? Se6 Mn2 Se5 97.72(7) . . ? Se3 Mn2 Se5 106.73(8) . . ? Se1 Mn3 Se1 111.23(6) 6_665 . ? Se1 Mn3 Se1 111.23(6) 6_665 9_654 ? Se1 Mn3 Se1 111.23(6) . 9_654 ? Se1 Mn3 Se3 107.65(6) 6_665 . ? Se1 Mn3 Se3 107.65(6) . . ? Se1 Mn3 Se3 107.65(6) 9_654 . ? Se2 Mn4 Se1 117.15(8) . . ? Se2 Mn4 Se6 113.89(7) . 5_645 ? Se1 Mn4 Se6 100.39(7) . 5_645 ? Se2 Mn4 Se4 116.41(8) . . ? Se1 Mn4 Se4 102.74(7) . . ? Se6 Mn4 Se4 104.15(7) 5_645 . ? C19 P1 C19 96.5(19) 11_656 . ? C19 P1 C19 96.5(19) 11_656 8_645 ? C19 P1 C19 96.5(19) . 8_645 ? C19 P1 Mn1 120.5(15) 11_656 . ? C19 P1 Mn1 120.5(15) . . ? C19 P1 Mn1 120.5(15) 8_645 . ? C6 C1 C2 116.0(12) . . ? C6 C1 Se4 119.8(10) . . ? C2 C1 Se4 124.0(10) . . ? C1 C2 C3 123.7(16) . . ? C4 C3 C2 117.5(19) . . ? C5 C4 C3 121.0(16) . . ? C4 C5 C6 121.0(17) . . ? C1 C6 C5 120.6(16) . . ? C8 C7 C12 118.5(13) . . ? C8 C7 Se5 124.6(9) . . ? C12 C7 Se5 116.7(11) . . ? C7 C8 C9 124.0(14) . . ? C10 C9 C8 116.3(15) . . ? C11 C10 C9 120.6(14) . . ? C10 C11 C12 122.4(14) . . ? C11 C12 C7 117.7(15) . . ? C14 C13 C18 120.1(13) . . ? C14 C13 Se6 123.9(11) . . ? C18 C13 Se6 115.9(11) . . ? C13 C14 C15 117.9(17) . . ? C14 C15 C16 121.2(19) . . ? C17 C16 C15 118.2(17) . . ? C16 C17 C18 120(2) . . ? C17 C18 C13 121.5(16) . . ? C20 C19 P1 113(3) . . ? C21 C20 C19 130(3) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 24.59 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.320 _refine_diff_density_min -0.615 _refine_diff_density_rms 0.066 #END data_p21c _database_code_depnum_ccdc_archive 'CCDC 612696' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[Mn8Se(SePh)16][Na(benzene15-C-5)(C4H8O)2]' _chemical_formula_sum 'C134 H140 Mn8 Na2 O12.50 Se17' _chemical_formula_weight 3778.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/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 29.265(6) _cell_length_b 21.122(4) _cell_length_c 26.029(5) _cell_angle_alpha 90.00 _cell_angle_beta 102.54(3) _cell_angle_gamma 90.00 _cell_volume 15705(5) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 63172 _cell_measurement_theta_min 1.20 _cell_measurement_theta_max 25.12 _exptl_crystal_description prisms _exptl_crystal_colour 'light red' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.598 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7376 _exptl_absorpt_coefficient_mu 4.617 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4053 _exptl_absorpt_correction_T_max 0.6123 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(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 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 96176 _diffrn_reflns_av_R_equivalents 0.0692 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 24.63 _reflns_number_total 26314 _reflns_number_gt 20496 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Schakal 97' _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^ > 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^)+(0.1006P)^2^+83.0415P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26314 _refine_ls_number_parameters 1314 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0865 _refine_ls_R_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.2168 _refine_ls_wR_factor_gt 0.2037 _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_restrained_S_all 1.104 _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 Se1 Se 0.25846(3) 0.42976(4) 0.23926(3) 0.0394(2) Uani 1 1 d . . . Se2 Se 0.20979(3) 0.34166(4) 0.35056(4) 0.0446(2) Uani 1 1 d . . . Se3 Se 0.27827(3) 0.32130(4) 0.12641(3) 0.0432(2) Uani 1 1 d . . . Se4 Se 0.15690(3) 0.29843(4) 0.19263(4) 0.0452(2) Uani 1 1 d . . . Se5 Se 0.39239(3) 0.39588(5) 0.23395(4) 0.0472(2) Uani 1 1 d . . . Se6 Se 0.21987(4) 0.60903(5) 0.20895(4) 0.0533(2) Uani 1 1 d . . . Se7 Se 0.17313(3) 0.46697(5) 0.10134(4) 0.0490(2) Uani 1 1 d . . . Se8 Se 0.34284(3) 0.39261(5) 0.37774(4) 0.0527(3) Uani 1 1 d . . . Se9 Se 0.35822(4) 0.55599(5) 0.28855(4) 0.0563(3) Uani 1 1 d . . . Se10 Se 0.29595(3) 0.24881(5) 0.26336(4) 0.0466(2) Uani 1 1 d . . . Se11 Se 0.12647(3) 0.47555(5) 0.24171(4) 0.0502(2) Uani 1 1 d . . . Se12 Se 0.24437(3) 0.54043(5) 0.35778(4) 0.0481(2) Uani 1 1 d . . . Se13 Se 0.31073(4) 0.51259(5) 0.12444(4) 0.0532(2) Uani 1 1 d . . . Se14 Se 0.38412(5) 0.55486(10) 0.45578(6) 0.1022(6) Uani 1 1 d . . . Se15 Se 0.38431(5) 0.38316(10) 0.06000(5) 0.0972(5) Uani 1 1 d . . . Se16 Se 0.07282(4) 0.60320(7) 0.12441(6) 0.0802(4) Uani 1 1 d . . . Se17 Se 0.19466(4) 0.14402(5) 0.30138(4) 0.0579(3) Uani 1 1 d . . . Mn1 Mn 0.20513(5) 0.44749(6) 0.30227(5) 0.0424(3) Uani 1 1 d . . . Mn2 Mn 0.32778(5) 0.36131(7) 0.28081(5) 0.0454(3) Uani 1 1 d . . . Mn3 Mn 0.28907(5) 0.53370(7) 0.21255(6) 0.0489(3) Uani 1 1 d . . . Mn4 Mn 0.21172(5) 0.37479(7) 0.15850(5) 0.0423(3) Uani 1 1 d . . . Mn5 Mn 0.14576(5) 0.54477(7) 0.16630(6) 0.0504(4) Uani 1 1 d . . . Mn6 Mn 0.33320(5) 0.51521(8) 0.37278(6) 0.0577(4) Uani 1 1 d . . . Mn7 Mn 0.34758(5) 0.40009(7) 0.13619(6) 0.0493(3) Uani 1 1 d . . . Mn8 Mn 0.21106(5) 0.25573(7) 0.27833(5) 0.0451(3) Uani 1 1 d . . . Na1 Na 0.08258(17) 0.8566(2) 0.3679(2) 0.0814(14) Uani 1 1 d . . . Na2 Na 0.4028(2) 0.0577(4) 0.1229(5) 0.200(6) Uani 1 1 d D . . C1 C 0.1487(3) 0.3389(4) 0.3671(4) 0.047(2) Uani 1 1 d . . . C2 C 0.1158(4) 0.2958(5) 0.3447(5) 0.068(3) Uani 1 1 d . . . H2 H 0.1221 0.2673 0.3189 0.082 Uiso 1 1 calc R . . C3 C 0.0733(5) 0.2934(7) 0.3594(7) 0.093(4) Uani 1 1 d . . . H3 H 0.0503 0.2636 0.3433 0.112 Uiso 1 1 calc R . . C4 C 0.0641(4) 0.3334(7) 0.3969(5) 0.080(4) Uani 1 1 d . . . H4 H 0.0352 0.3301 0.4077 0.096 Uiso 1 1 calc R . . C5 C 0.0963(4) 0.3789(6) 0.4193(5) 0.070(3) Uani 1 1 d . . . H5 H 0.0894 0.4085 0.4441 0.084 Uiso 1 1 calc R . . C6 C 0.1384(4) 0.3800(5) 0.4049(4) 0.056(2) Uani 1 1 d . . . H6 H 0.1614 0.4097 0.4211 0.068 Uiso 1 1 calc R . . C7 C 0.2512(3) 0.3167(4) 0.0526(3) 0.043(2) Uani 1 1 d . . . C8 C 0.2555(4) 0.3646(5) 0.0182(4) 0.059(3) Uani 1 1 d . . . H8 H 0.2716 0.4025 0.0307 0.070 Uiso 1 1 calc R . . C9 C 0.2355(4) 0.3569(6) -0.0364(4) 0.066(3) Uani 1 1 d . . . H9 H 0.2391 0.3892 -0.0606 0.079 Uiso 1 1 calc R . . C10 C 0.2115(4) 0.3034(6) -0.0539(4) 0.067(3) Uani 1 1 d . . . H10 H 0.1981 0.2987 -0.0903 0.081 Uiso 1 1 calc R . . C11 C 0.2063(4) 0.2564(6) -0.0200(4) 0.065(3) Uani 1 1 d . . . H11 H 0.1888 0.2195 -0.0324 0.078 Uiso 1 1 calc R . . C12 C 0.2270(3) 0.2633(5) 0.0328(4) 0.054(2) Uani 1 1 d . . . H12 H 0.2243 0.2297 0.0563 0.064 Uiso 1 1 calc R . . C13 C 0.1551(3) 0.2344(4) 0.1393(4) 0.045(2) Uani 1 1 d . . . C14 C 0.1250(4) 0.2431(5) 0.0911(4) 0.058(3) Uani 1 1 d . . . H14 H 0.1059 0.2798 0.0846 0.070 Uiso 1 1 calc R . . C15 C 0.1230(4) 0.1977(7) 0.0523(4) 0.075(3) Uani 1 1 d . . . H15 H 0.1026 0.2038 0.0189 0.091 Uiso 1 1 calc R . . C16 C 0.1503(4) 0.1436(6) 0.0615(4) 0.067(3) Uani 1 1 d . . . H16 H 0.1486 0.1127 0.0346 0.081 Uiso 1 1 calc R . . C17 C 0.1798(4) 0.1349(5) 0.1091(4) 0.056(2) Uani 1 1 d . . . H17 H 0.1985 0.0978 0.1156 0.067 Uiso 1 1 calc R . . C18 C 0.1825(4) 0.1804(5) 0.1485(4) 0.054(2) Uani 1 1 d . . . H18 H 0.2032 0.1743 0.1817 0.065 Uiso 1 1 calc R . . C19 C 0.4273(3) 0.3176(5) 0.2414(4) 0.054(2) Uani 1 1 d . . . C20 C 0.4163(4) 0.2685(5) 0.2055(5) 0.066(3) Uani 1 1 d . . . H20 H 0.3900 0.2723 0.1770 0.080 Uiso 1 1 calc R . . C21 C 0.4429(5) 0.2147(6) 0.2108(6) 0.085(4) Uani 1 1 d . . . H21 H 0.4346 0.1812 0.1862 0.102 Uiso 1 1 calc R . . C22 C 0.4813(5) 0.2086(7) 0.2511(7) 0.094(4) Uani 1 1 d . . . H22 H 0.5000 0.1714 0.2543 0.113 Uiso 1 1 calc R . . C23 C 0.4922(5) 0.2563(8) 0.2865(6) 0.095(4) Uani 1 1 d . . . H23 H 0.5181 0.2517 0.3154 0.114 Uiso 1 1 calc R . . C24 C 0.4658(4) 0.3123(6) 0.2814(5) 0.074(3) Uani 1 1 d . . . H24 H 0.4746 0.3461 0.3055 0.089 Uiso 1 1 calc R . . C25 C 0.2340(4) 0.6641(6) 0.1556(5) 0.070(3) Uani 1 1 d . . . C26 C 0.2568(6) 0.7215(7) 0.1721(8) 0.109(6) Uani 1 1 d . . . H26 H 0.2648 0.7310 0.2086 0.131 Uiso 1 1 calc R . . C27 C 0.2672(9) 0.7623(9) 0.1385(9) 0.139(8) Uani 1 1 d . . . H27 H 0.2850 0.7991 0.1504 0.167 Uiso 1 1 calc R . . C28 C 0.2522(9) 0.7506(9) 0.0867(10) 0.144(8) Uani 1 1 d . . . H28 H 0.2560 0.7831 0.0627 0.172 Uiso 1 1 calc R . . C29 C 0.2316(7) 0.6947(9) 0.0659(8) 0.116(6) Uani 1 1 d . . . H29 H 0.2237 0.6869 0.0291 0.140 Uiso 1 1 calc R . . C30 C 0.2229(5) 0.6501(7) 0.1028(6) 0.084(4) Uani 1 1 d . . . H30 H 0.2095 0.6102 0.0912 0.101 Uiso 1 1 calc R . . C31 C 0.1195(4) 0.4279(5) 0.0567(4) 0.060(3) Uani 1 1 d . . . C32 C 0.1266(4) 0.3884(6) 0.0179(4) 0.066(3) Uani 1 1 d . . . H32 H 0.1577 0.3808 0.0138 0.080 Uiso 1 1 calc R . . C33 C 0.0892(5) 0.3588(7) -0.0161(5) 0.082(4) Uani 1 1 d . . . H33 H 0.0949 0.3295 -0.0418 0.099 Uiso 1 1 calc R B . C34 C 0.0458(6) 0.3720(9) -0.0124(8) 0.139(8) Uani 1 1 d . B . H34 H 0.0203 0.3616 -0.0403 0.167 Uiso 1 1 calc R A 1 C35 C 0.0372(9) 0.4042(12) 0.0377(10) 0.103(7) Uiso 0.70 1 d P B 1 C35A C 0.0389(19) 0.432(3) 0.006(2) 0.095(14) Uiso 0.30 1 d P B 2 C36 C 0.0737(6) 0.4335(8) 0.0701(7) 0.065(4) Uiso 0.70 1 d P B 1 C36A C 0.0770(16) 0.465(2) 0.0437(19) 0.083(12) Uiso 0.30 1 d P B 2 C37 C 0.4090(4) 0.3722(6) 0.3976(4) 0.063(3) Uani 1 1 d . . . C38 C 0.4199(4) 0.3091(7) 0.4068(5) 0.074(3) Uani 1 1 d . . . H38 H 0.3960 0.2779 0.4028 0.089 Uiso 1 1 calc R . . C39 C 0.4676(5) 0.2924(8) 0.4222(6) 0.098(5) Uani 1 1 d . . . H39 H 0.4759 0.2491 0.4282 0.117 Uiso 1 1 calc R . . C40 C 0.5018(5) 0.3370(9) 0.4287(6) 0.101(5) Uani 1 1 d . . . H40 H 0.5337 0.3249 0.4395 0.121 Uiso 1 1 calc R . . C41 C 0.4900(4) 0.3995(9) 0.4198(5) 0.093(5) Uani 1 1 d . . . H41 H 0.5140 0.4307 0.4245 0.111 Uiso 1 1 calc R . . C42 C 0.4427(4) 0.4181(7) 0.4035(4) 0.073(3) Uani 1 1 d . . . H42 H 0.4345 0.4613 0.3970 0.088 Uiso 1 1 calc R . . C43 C 0.3568(4) 0.6467(5) 0.2899(4) 0.059(3) Uani 1 1 d . . . C44 C 0.3822(5) 0.6792(6) 0.2588(5) 0.080(4) Uani 1 1 d . . . H44 H 0.3983 0.6556 0.2372 0.095 Uiso 1 1 calc R . . C45 C 0.3846(6) 0.7436(7) 0.2584(6) 0.094(4) Uani 1 1 d . . . H45 H 0.4031 0.7649 0.2379 0.113 Uiso 1 1 calc R . . C46 C 0.3594(6) 0.7772(7) 0.2885(6) 0.093(4) Uani 1 1 d . . . H46 H 0.3601 0.8221 0.2879 0.112 Uiso 1 1 calc R . . C47 C 0.3333(5) 0.7475(6) 0.3194(6) 0.087(4) Uani 1 1 d . . . H47 H 0.3163 0.7713 0.3399 0.104 Uiso 1 1 calc R . . C48 C 0.3324(4) 0.6813(5) 0.3198(5) 0.072(3) Uani 1 1 d . . . H48 H 0.3147 0.6599 0.3410 0.086 Uiso 1 1 calc R . . C49 C 0.3312(4) 0.2057(5) 0.3244(4) 0.057(2) Uani 1 1 d . . . C50 C 0.3154(4) 0.2004(5) 0.3708(4) 0.061(3) Uani 1 1 d . . . H50 H 0.2864 0.2190 0.3735 0.073 Uiso 1 1 calc R . . C51 C 0.3424(4) 0.1674(6) 0.4139(5) 0.077(3) Uani 1 1 d . . . H51 H 0.3321 0.1641 0.4460 0.093 Uiso 1 1 calc R . . C52 C 0.3837(5) 0.1402(7) 0.4088(5) 0.087(4) Uani 1 1 d . . . H52 H 0.4016 0.1175 0.4378 0.105 Uiso 1 1 calc R . . C53 C 0.4002(5) 0.1447(7) 0.3629(5) 0.085(4) Uani 1 1 d . . . H53 H 0.4289 0.1253 0.3603 0.102 Uiso 1 1 calc R . . C54 C 0.3737(4) 0.1784(6) 0.3204(5) 0.074(3) Uani 1 1 d . . . H54 H 0.3846 0.1827 0.2888 0.089 Uiso 1 1 calc R . . C55 C 0.1034(3) 0.5325(5) 0.2878(4) 0.056(3) Uani 1 1 d . . . C56 C 0.1046(4) 0.5982(6) 0.2833(5) 0.074(3) Uani 1 1 d . . . H56 H 0.1173 0.6172 0.2564 0.089 Uiso 1 1 calc R . . C57 C 0.0873(5) 0.6351(8) 0.3180(7) 0.098(5) Uani 1 1 d . . . H57 H 0.0878 0.6798 0.3143 0.118 Uiso 1 1 calc R . . C58 C 0.0695(5) 0.6100(10) 0.3576(6) 0.101(5) Uani 1 1 d . . . H58 H 0.0583 0.6363 0.3818 0.121 Uiso 1 1 calc R . . C59 C 0.0685(6) 0.5463(10) 0.3614(6) 0.109(6) Uani 1 1 d . . . H59 H 0.0564 0.5282 0.3891 0.131 Uiso 1 1 calc R . . C60 C 0.0839(4) 0.5069(7) 0.3275(5) 0.080(4) Uani 1 1 d . . . H60 H 0.0813 0.4624 0.3308 0.096 Uiso 1 1 calc R . . C61 C 0.2277(3) 0.5259(5) 0.4243(4) 0.050(2) Uani 1 1 d . . . C62 C 0.1917(5) 0.5611(6) 0.4353(5) 0.078(4) Uani 1 1 d . . . H62 H 0.1763 0.5915 0.4106 0.093 Uiso 1 1 calc R . . C63 C 0.1779(7) 0.5524(8) 0.4823(7) 0.117(6) Uani 1 1 d . . . H63 H 0.1514 0.5740 0.4894 0.140 Uiso 1 1 calc R . . C64 C 0.2052(7) 0.5091(9) 0.5205(5) 0.109(6) Uani 1 1 d . . . H64 H 0.1989 0.5055 0.5547 0.131 Uiso 1 1 calc R . . C65 C 0.2397(5) 0.4739(7) 0.5073(5) 0.078(3) Uani 1 1 d . . . H65 H 0.2559 0.4432 0.5312 0.094 Uiso 1 1 calc R . . C66 C 0.2512(4) 0.4823(6) 0.4601(4) 0.064(3) Uani 1 1 d . . . H66 H 0.2758 0.4580 0.4514 0.077 Uiso 1 1 calc R . . C67 C 0.3631(4) 0.5686(5) 0.1254(4) 0.061(3) Uani 1 1 d . . . C68 C 0.4088(5) 0.5488(8) 0.1402(7) 0.110(6) Uani 1 1 d . . . H68 H 0.4153 0.5065 0.1520 0.132 Uiso 1 1 calc R . . C69 C 0.4457(6) 0.5895(10) 0.1381(9) 0.146(9) Uani 1 1 d . . . H69 H 0.4771 0.5755 0.1497 0.175 Uiso 1 1 calc R . . C70 C 0.4367(7) 0.6496(9) 0.1194(7) 0.106(6) Uani 1 1 d . . . H70 H 0.4617 0.6768 0.1160 0.128 Uiso 1 1 calc R . . C71 C 0.3937(8) 0.6691(7) 0.1064(7) 0.109(6) Uani 1 1 d . . . H71 H 0.3884 0.7118 0.0952 0.131 Uiso 1 1 calc R . . C72 C 0.3537(6) 0.6303(6) 0.1078(6) 0.094(4) Uani 1 1 d . . . H72 H 0.3226 0.6459 0.0972 0.113 Uiso 1 1 calc R . . C73 C 0.3599(5) 0.6403(8) 0.4592(5) 0.090(4) Uani 1 1 d . . . C74 C 0.3891(7) 0.6912(12) 0.4599(6) 0.131(7) Uani 1 1 d . . . H74 H 0.4203 0.6867 0.4555 0.157 Uiso 1 1 calc R . . C75 C 0.3688(12) 0.7538(12) 0.4678(9) 0.152(10) Uani 1 1 d . . . H75 H 0.3884 0.7900 0.4708 0.182 Uiso 1 1 calc R . . C76 C 0.3247(11) 0.7617(12) 0.4710(10) 0.156(10) Uani 1 1 d . . . H76 H 0.3134 0.8029 0.4758 0.187 Uiso 1 1 calc R . . C77 C 0.2968(10) 0.7137(12) 0.4676(8) 0.149(8) Uani 1 1 d . . . H77 H 0.2651 0.7205 0.4691 0.179 Uiso 1 1 calc R . . C78 C 0.3126(6) 0.6506(8) 0.4616(6) 0.103(5) Uani 1 1 d . . . H78 H 0.2915 0.6160 0.4593 0.124 Uiso 1 1 calc R . . C79 C 0.4427(4) 0.3430(6) 0.0820(5) 0.075(3) Uani 1 1 d . . . C80 C 0.4721(4) 0.3513(7) 0.1302(5) 0.078(4) Uani 1 1 d . . . H80 H 0.4632 0.3788 0.1552 0.093 Uiso 1 1 calc R . . C81 C 0.5145(5) 0.3201(8) 0.1429(6) 0.094(4) Uani 1 1 d . . . H81 H 0.5320 0.3214 0.1782 0.113 Uiso 1 1 calc R . . C82 C 0.5313(8) 0.2889(12) 0.1080(8) 0.183(13) Uani 1 1 d . . . H82 H 0.5622 0.2724 0.1165 0.219 Uiso 1 1 calc R . . C83 C 0.5036(10) 0.2801(18) 0.0589(10) 0.28(2) Uani 1 1 d . . . H83 H 0.5154 0.2581 0.0326 0.341 Uiso 1 1 calc R . . C84 C 0.4572(8) 0.3044(13) 0.0474(8) 0.197(14) Uani 1 1 d . . . H84 H 0.4363 0.2934 0.0154 0.237 Uiso 1 1 calc R . . C85 C 0.0833(4) 0.6892(6) 0.1441(5) 0.065(3) Uani 1 1 d . . . C86 C 0.1211(5) 0.7229(7) 0.1345(6) 0.092(4) Uani 1 1 d . . . H86 H 0.1440 0.7016 0.1202 0.110 Uiso 1 1 calc R . . C87 C 0.1262(7) 0.7857(9) 0.1451(8) 0.122(6) Uani 1 1 d . . . H87 H 0.1524 0.8072 0.1372 0.147 Uiso 1 1 calc R . . C88 C 0.0948(6) 0.8197(8) 0.1669(8) 0.119(6) Uani 1 1 d . . . H88 H 0.0989 0.8635 0.1749 0.142 Uiso 1 1 calc R . . C89 C 0.0573(6) 0.7860(8) 0.1763(10) 0.135(8) Uani 1 1 d . . . H89 H 0.0348 0.8076 0.1911 0.162 Uiso 1 1 calc R . . C90 C 0.0507(5) 0.7210(8) 0.1650(7) 0.103(5) Uani 1 1 d . . . H90 H 0.0241 0.6995 0.1717 0.124 Uiso 1 1 calc R . . C91 C 0.1284(4) 0.1383(5) 0.2897(4) 0.059(3) Uani 1 1 d . . . C92 C 0.0989(5) 0.1383(7) 0.2389(5) 0.087(4) Uani 1 1 d . . . H92 H 0.1122 0.1452 0.2092 0.104 Uiso 1 1 calc R . . C93 C 0.0519(5) 0.1287(7) 0.2313(7) 0.093(5) Uani 1 1 d . . . H93 H 0.0334 0.1279 0.1965 0.112 Uiso 1 1 calc R . . C94 C 0.0308(5) 0.1202(8) 0.2727(7) 0.098(5) Uani 1 1 d . . . H94 H -0.0021 0.1148 0.2672 0.118 Uiso 1 1 calc R . . C95 C 0.0578(6) 0.1196(7) 0.3213(7) 0.098(5) Uani 1 1 d . . . H95 H 0.0434 0.1123 0.3501 0.118 Uiso 1 1 calc R . . C96 C 0.1059(5) 0.1290(6) 0.3316(5) 0.078(4) Uani 1 1 d . . . H96 H 0.1236 0.1291 0.3669 0.094 Uiso 1 1 calc R . . C97 C 0.1525(14) 0.9740(14) 0.4184(16) 0.277(19) Uiso 1 1 d D . . H97A H 0.1850 0.9834 0.4370 0.332 Uiso 1 1 calc R . . H97B H 0.1319 1.0082 0.4263 0.332 Uiso 1 1 calc R . . C98 C 0.1498(12) 0.9709(16) 0.3613(13) 0.214(13) Uiso 1 1 d . . . H98A H 0.1707 0.9373 0.3533 0.257 Uiso 1 1 calc R . . H98B H 0.1596 1.0118 0.3486 0.257 Uiso 1 1 calc R . . C99 C 0.0814(8) 0.9595(12) 0.2805(10) 0.156(8) Uiso 1 1 d . . . H99A H 0.1005 0.9323 0.2622 0.187 Uiso 1 1 calc R . . H99B H 0.0837 1.0035 0.2682 0.187 Uiso 1 1 calc R . . C100 C 0.0337(9) 0.9394(13) 0.2664(11) 0.174(10) Uiso 1 1 d . . . H10A H 0.0138 0.9696 0.2808 0.209 Uiso 1 1 calc R . . H10B H 0.0231 0.9392 0.2276 0.209 Uiso 1 1 calc R . . C101 C -0.0145(8) 0.8558(12) 0.2905(10) 0.155(8) Uiso 1 1 d . . . H10C H -0.0313 0.8916 0.3024 0.186 Uiso 1 1 calc R . . H10D H -0.0317 0.8449 0.2545 0.186 Uiso 1 1 calc R . . C102 C -0.0189(9) 0.8051(12) 0.3220(10) 0.165(9) Uiso 1 1 d . . . H10E H -0.0514 0.8034 0.3273 0.198 Uiso 1 1 calc R . . H10F H -0.0129 0.7655 0.3043 0.198 Uiso 1 1 calc R . . C103 C 0.0177(8) 0.7663(10) 0.4149(9) 0.129(6) Uiso 1 1 d . . . C104 C 0.0513(8) 0.7806(11) 0.4556(9) 0.134(7) Uiso 1 1 d . . . C105 C 0.1115(9) 0.8573(12) 0.4941(10) 0.165(9) Uiso 1 1 d . . . H10G H 0.1013 0.8546 0.5279 0.198 Uiso 1 1 calc R . . H10H H 0.1397 0.8306 0.4960 0.198 Uiso 1 1 calc R . . C106 C 0.1201(8) 0.9221(11) 0.4810(9) 0.145(7) Uiso 1 1 d . . . H10I H 0.0908 0.9471 0.4735 0.174 Uiso 1 1 calc R . . H10J H 0.1431 0.9428 0.5095 0.174 Uiso 1 1 calc R . . C107 C -0.0130(9) 0.7123(12) 0.4133(11) 0.166(9) Uiso 1 1 d . . . H107 H -0.0379 0.6998 0.3853 0.199 Uiso 1 1 calc R . . C108 C 0.0036(9) 0.6795(12) 0.4670(10) 0.156(8) Uiso 1 1 d . . . H108 H -0.0104 0.6401 0.4720 0.187 Uiso 1 1 calc R . . C109 C 0.0343(11) 0.7007(15) 0.5051(13) 0.192(11) Uiso 1 1 d . . . H109 H 0.0366 0.6794 0.5378 0.231 Uiso 1 1 calc R . . C110 C 0.0643(12) 0.7496(17) 0.5055(14) 0.215(13) Uiso 1 1 d . . . H110 H 0.0893 0.7613 0.5337 0.259 Uiso 1 1 calc R . . C111 C 0.1744(7) 0.7596(9) 0.3844(7) 0.120(6) Uiso 1 1 d . . . H11A H 0.1606 0.7279 0.4046 0.144 Uiso 1 1 calc R . . H11B H 0.1927 0.7904 0.4094 0.144 Uiso 1 1 calc R . . C112 C 0.2046(9) 0.7286(12) 0.3533(10) 0.160(8) Uiso 1 1 d . . . H11C H 0.2380 0.7336 0.3709 0.192 Uiso 1 1 calc R . . H11D H 0.1973 0.6829 0.3495 0.192 Uiso 1 1 calc R . . C113 C 0.1954(8) 0.7586(11) 0.3032(9) 0.149(8) Uiso 1 1 d . . . H11E H 0.2204 0.7894 0.3012 0.179 Uiso 1 1 calc R . . H11F H 0.1939 0.7268 0.2750 0.179 Uiso 1 1 calc R . . C114 C 0.1516(8) 0.7901(11) 0.2975(9) 0.149(8) Uiso 1 1 d . . . H11G H 0.1275 0.7676 0.2713 0.179 Uiso 1 1 calc R . . H11H H 0.1542 0.8339 0.2849 0.179 Uiso 1 1 calc R . . C115 C 0.4758(10) 0.0871(18) 0.0511(11) 0.265(17) Uiso 1 1 d D . . H11I H 0.5057 0.0932 0.0398 0.318 Uiso 1 1 calc R C . H11J H 0.4560 0.0577 0.0262 0.318 Uiso 1 1 calc R . . C116 C 0.4534(12) 0.1440(19) 0.051(2) 0.31(3) Uiso 0.70 1 d PD C . H11K H 0.4503 0.1658 0.0168 0.372 Uiso 0.70 1 calc PR . . H11L H 0.4705 0.1720 0.0793 0.372 Uiso 0.70 1 calc PR . . C117 C 0.3711(13) 0.1428(18) 0.0299(15) 0.248(16) Uiso 1 1 d . C . H11M H 0.3613 0.1080 0.0044 0.298 Uiso 1 1 calc R . . H11N H 0.3761 0.1808 0.0095 0.298 Uiso 1 1 calc R . . C118 C 0.3332(9) 0.1557(12) 0.0556(10) 0.164(9) Uiso 1 1 d . . . H11O H 0.3355 0.2004 0.0673 0.196 Uiso 1 1 calc R C . H11P H 0.3033 0.1509 0.0295 0.196 Uiso 1 1 calc R . . C119 C 0.3172(7) 0.1422(9) 0.1429(7) 0.114(5) Uiso 1 1 d . . . H11Q H 0.2841 0.1554 0.1320 0.137 Uiso 1 1 calc R C . H11R H 0.3360 0.1805 0.1549 0.137 Uiso 1 1 calc R . . C120 C 0.3218(6) 0.0988(9) 0.1859(7) 0.114(5) Uiso 1 1 d . C . H12A H 0.3118 0.1185 0.2162 0.137 Uiso 1 1 calc R . . H12B H 0.3031 0.0601 0.1754 0.137 Uiso 1 1 calc R . . C123 C 0.5041(7) 0.0418(11) 0.1909(9) 0.141(7) Uiso 1 1 d D C . H12C H 0.5286 0.0463 0.2235 0.170 Uiso 1 1 calc R . . H12D H 0.5048 -0.0029 0.1795 0.170 Uiso 1 1 calc R . . C124 C 0.5180(13) 0.0800(18) 0.1514(15) 0.247(16) Uiso 1 1 d . . . H12E H 0.5507 0.0707 0.1490 0.297 Uiso 1 1 calc R C . H12F H 0.5153 0.1257 0.1588 0.297 Uiso 1 1 calc R . . C121 C 0.3890(6) 0.0475(7) 0.2374(5) 0.162(9) Uiso 1 1 d GD C . C122 C 0.4358(6) 0.0318(8) 0.2416(5) 0.135(7) Uiso 1 1 d GD C . C128 C 0.4580(5) -0.0088(9) 0.2813(7) 0.245(15) Uiso 1 1 d G . . H128 H 0.4900 -0.0195 0.2841 0.294 Uiso 1 1 calc R C . C127 C 0.4335(7) -0.0337(8) 0.3167(6) 0.182(10) Uiso 1 1 d G C . H127 H 0.4487 -0.0614 0.3438 0.219 Uiso 1 1 calc R . . C126 C 0.3867(7) -0.0180(9) 0.3125(6) 0.249(16) Uiso 1 1 d G . . H126 H 0.3699 -0.0350 0.3367 0.298 Uiso 1 1 calc R C . C125 C 0.3644(5) 0.0226(10) 0.2728(7) 0.217(13) Uiso 1 1 d G C . H125 H 0.3325 0.0333 0.2700 0.261 Uiso 1 1 calc R . . C130 C 0.4094(16) -0.092(2) 0.1578(18) 0.136(14) Uiso 0.50 1 d P C 1 C13A C 0.3765(12) -0.0984(16) 0.1758(14) 0.102(9) Uiso 0.50 1 d P C 2 C131 C 0.3946(10) -0.1512(13) 0.1458(11) 0.173(10) Uiso 1 1 d . . . H13A H 0.3722 -0.1660 0.1667 0.208 Uiso 1 1 calc R C 1 H13B H 0.4208 -0.1816 0.1487 0.208 Uiso 1 1 calc R C 1 C132 C 0.3731(10) -0.1378(14) 0.0938(12) 0.188(11) Uiso 1 1 d . C . H13C H 0.3504 -0.1714 0.0792 0.225 Uiso 1 1 calc R D 1 H13D H 0.3966 -0.1345 0.0717 0.225 Uiso 1 1 calc R D 1 C133 C 0.3458(11) -0.0683(14) 0.0960(13) 0.200(12) Uiso 1 1 d . . . H13E H 0.3342 -0.0492 0.0608 0.239 Uiso 1 1 calc R C 1 H13F H 0.3205 -0.0704 0.1156 0.239 Uiso 1 1 calc R C 1 C134 C 0.2180(15) 0.947(2) 0.2438(17) 0.136(13) Uiso 0.50 1 d P . . C135 C 0.2433(12) 0.9044(16) 0.2208(13) 0.102(9) Uiso 0.50 1 d P . . C136 C 0.2050(11) 1.0052(15) 0.2100(12) 0.094(8) Uiso 0.50 1 d P . . C137 C 0.2292(11) 0.9259(15) 0.1665(13) 0.096(9) Uiso 0.50 1 d P . . O1 O 0.1379(5) 0.9141(7) 0.4361(6) 0.145(5) Uiso 1 1 d D . . O2 O 0.0999(7) 0.9568(8) 0.3348(8) 0.179(6) Uiso 1 1 d . . . O3 O 0.0287(5) 0.8782(7) 0.2862(5) 0.135(4) Uiso 1 1 d . . . O4 O 0.0116(5) 0.8093(7) 0.3699(6) 0.141(4) Uiso 1 1 d . . . O5 O 0.0739(5) 0.8390(7) 0.4498(6) 0.143(5) Uiso 1 1 d . . . O6 O 0.1386(3) 0.7911(5) 0.3473(4) 0.092(3) Uiso 1 1 d . . . O7 O 0.4845(6) 0.0616(8) 0.1022(8) 0.171(6) Uiso 1 1 d D . . O8 O 0.4103(5) 0.1276(7) 0.0599(6) 0.142(5) Uiso 1 1 d D C . O9 O 0.3316(4) 0.1171(6) 0.0993(5) 0.116(4) Uiso 1 1 d . . . O10 O 0.3697(5) 0.0851(6) 0.1982(5) 0.134(4) Uiso 1 1 d D C . O11 O 0.4576(6) 0.0522(8) 0.2057(7) 0.182(6) Uiso 1 1 d D C . O12 O 0.3844(9) -0.0411(11) 0.1230(10) 0.098(7) Uiso 0.50 1 d P C 1 O12A O 0.3694(10) -0.0452(12) 0.1405(11) 0.110(8) Uiso 0.50 1 d P C 2 O13 O 0.2214(7) 0.9900(9) 0.1650(8) 0.093(5) Uiso 0.50 1 d P . . 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 0.0366(4) 0.0466(5) 0.0342(4) -0.0010(4) 0.0059(3) 0.0007(4) Se2 0.0458(5) 0.0478(5) 0.0407(5) 0.0008(4) 0.0104(4) 0.0009(4) Se3 0.0442(5) 0.0489(5) 0.0344(4) -0.0028(4) 0.0038(4) 0.0038(4) Se4 0.0421(5) 0.0521(5) 0.0404(5) -0.0007(4) 0.0065(4) -0.0009(4) Se5 0.0396(5) 0.0577(6) 0.0435(5) -0.0038(4) 0.0072(4) 0.0005(4) Se6 0.0529(6) 0.0528(6) 0.0557(6) -0.0013(5) 0.0151(5) 0.0008(4) Se7 0.0448(5) 0.0533(5) 0.0448(5) 0.0017(4) 0.0007(4) 0.0056(4) Se8 0.0437(5) 0.0739(7) 0.0384(5) -0.0019(5) 0.0038(4) 0.0001(5) Se9 0.0474(5) 0.0631(6) 0.0601(6) -0.0122(5) 0.0158(5) -0.0078(5) Se10 0.0469(5) 0.0525(5) 0.0401(5) 0.0035(4) 0.0092(4) 0.0058(4) Se11 0.0422(5) 0.0574(6) 0.0497(5) 0.0042(4) 0.0072(4) 0.0016(4) Se12 0.0493(5) 0.0516(5) 0.0452(5) -0.0053(4) 0.0139(4) -0.0032(4) Se13 0.0549(6) 0.0554(6) 0.0529(6) -0.0034(5) 0.0197(5) -0.0052(5) Se14 0.0632(8) 0.1582(15) 0.0828(9) -0.0595(10) 0.0107(7) -0.0194(9) Se15 0.0729(8) 0.1723(16) 0.0499(7) -0.0028(8) 0.0208(6) 0.0383(9) Se16 0.0571(7) 0.0783(8) 0.0964(10) 0.0085(7) -0.0025(6) 0.0204(6) Se17 0.0689(7) 0.0513(6) 0.0522(6) 0.0026(5) 0.0104(5) -0.0046(5) Mn1 0.0405(7) 0.0482(8) 0.0394(7) -0.0007(6) 0.0105(6) 0.0014(6) Mn2 0.0399(7) 0.0558(8) 0.0390(7) 0.0006(6) 0.0055(6) 0.0050(6) Mn3 0.0469(8) 0.0499(8) 0.0522(8) -0.0031(7) 0.0161(7) -0.0036(6) Mn4 0.0395(7) 0.0480(7) 0.0371(7) -0.0008(6) 0.0035(6) 0.0024(6) Mn5 0.0462(8) 0.0552(9) 0.0493(8) 0.0052(7) 0.0092(6) 0.0071(7) Mn6 0.0464(8) 0.0736(10) 0.0548(9) -0.0183(8) 0.0146(7) -0.0097(7) Mn7 0.0451(8) 0.0605(9) 0.0420(8) -0.0078(7) 0.0091(6) -0.0004(7) Mn8 0.0457(7) 0.0504(8) 0.0389(7) -0.0009(6) 0.0083(6) 0.0002(6) Na1 0.074(3) 0.089(3) 0.078(3) -0.011(3) 0.009(2) 0.014(3) Na2 0.081(4) 0.093(5) 0.418(17) 0.035(7) 0.036(7) 0.043(4) C1 0.049(5) 0.051(5) 0.041(5) 0.014(4) 0.012(4) 0.010(4) C2 0.055(6) 0.063(7) 0.093(9) -0.011(6) 0.029(6) -0.010(5) C3 0.064(8) 0.100(11) 0.120(12) -0.010(9) 0.031(8) -0.010(7) C4 0.059(7) 0.104(10) 0.085(9) 0.025(8) 0.034(7) 0.011(7) C5 0.071(7) 0.089(8) 0.057(7) 0.007(6) 0.026(6) 0.016(7) C6 0.055(6) 0.069(7) 0.047(5) -0.003(5) 0.013(5) 0.010(5) C7 0.043(5) 0.049(5) 0.038(5) -0.005(4) 0.013(4) 0.004(4) C8 0.057(6) 0.067(7) 0.051(6) 0.004(5) 0.009(5) 0.001(5) C9 0.072(7) 0.091(8) 0.039(5) 0.019(6) 0.019(5) 0.008(6) C10 0.056(6) 0.101(9) 0.043(6) -0.011(6) 0.006(5) 0.010(6) C11 0.067(7) 0.075(7) 0.046(6) -0.008(5) 0.000(5) -0.010(6) C12 0.058(6) 0.057(6) 0.046(5) -0.006(5) 0.012(5) -0.004(5) C13 0.039(5) 0.054(5) 0.043(5) -0.002(4) 0.011(4) -0.005(4) C14 0.054(6) 0.067(7) 0.051(6) -0.002(5) 0.004(5) 0.003(5) C15 0.071(8) 0.100(10) 0.046(6) -0.019(6) -0.007(5) -0.007(7) C16 0.084(8) 0.067(7) 0.054(6) -0.014(5) 0.020(6) -0.017(6) C17 0.071(7) 0.048(5) 0.050(6) -0.005(5) 0.015(5) -0.005(5) C18 0.054(6) 0.065(6) 0.042(5) 0.003(5) 0.007(4) -0.011(5) C19 0.039(5) 0.064(6) 0.062(6) 0.007(5) 0.015(5) 0.010(4) C20 0.054(6) 0.068(7) 0.078(8) -0.012(6) 0.016(6) 0.008(5) C21 0.067(8) 0.068(8) 0.119(12) -0.008(8) 0.017(8) 0.014(6) C22 0.079(9) 0.088(10) 0.125(13) 0.013(10) 0.044(9) 0.018(8) C23 0.081(9) 0.108(12) 0.086(10) 0.018(9) -0.005(8) 0.031(8) C24 0.069(7) 0.077(8) 0.067(7) 0.005(6) -0.006(6) 0.014(6) C25 0.080(8) 0.063(7) 0.077(8) 0.005(6) 0.038(7) -0.002(6) C26 0.140(14) 0.068(9) 0.145(15) 0.002(9) 0.090(13) -0.013(9) C27 0.20(2) 0.097(13) 0.145(18) -0.019(12) 0.094(18) -0.060(14) C28 0.21(2) 0.079(12) 0.16(2) 0.036(13) 0.081(19) -0.011(13) C29 0.138(15) 0.114(14) 0.114(13) 0.024(11) 0.065(12) 0.010(12) C30 0.099(10) 0.079(9) 0.081(9) 0.016(7) 0.034(8) 0.005(7) C31 0.051(6) 0.061(6) 0.059(6) 0.000(5) -0.004(5) 0.008(5) C32 0.052(6) 0.081(8) 0.062(7) 0.001(6) 0.004(5) 0.001(6) C33 0.080(9) 0.104(10) 0.052(7) -0.009(7) -0.008(6) -0.012(8) C34 0.083(11) 0.135(15) 0.160(18) -0.036(14) -0.061(11) 0.003(10) C37 0.045(6) 0.097(9) 0.041(5) 0.008(6) -0.001(4) -0.010(6) C38 0.049(6) 0.102(10) 0.068(7) 0.027(7) 0.004(5) 0.004(6) C39 0.065(8) 0.135(13) 0.091(10) 0.059(10) 0.012(7) 0.028(9) C40 0.053(8) 0.155(16) 0.088(10) 0.038(10) 0.004(7) 0.006(9) C41 0.051(7) 0.149(15) 0.076(9) 0.024(9) 0.009(6) -0.014(8) C42 0.058(7) 0.105(10) 0.056(7) 0.012(7) 0.010(5) 0.003(7) C43 0.051(6) 0.066(7) 0.055(6) -0.006(5) 0.002(5) -0.017(5) C44 0.087(9) 0.080(9) 0.080(9) 0.008(7) 0.038(7) -0.009(7) C45 0.098(11) 0.081(10) 0.104(11) 0.024(8) 0.028(9) -0.014(8) C46 0.104(11) 0.067(8) 0.098(11) 0.015(8) -0.002(9) -0.018(8) C47 0.094(10) 0.069(8) 0.094(10) -0.020(7) 0.014(8) 0.004(7) C48 0.078(8) 0.059(7) 0.083(8) -0.006(6) 0.027(7) -0.008(6) C49 0.053(6) 0.061(6) 0.055(6) 0.011(5) 0.009(5) 0.012(5) C50 0.063(6) 0.073(7) 0.045(6) 0.014(5) 0.005(5) 0.003(5) C51 0.067(7) 0.098(9) 0.060(7) 0.027(7) -0.001(6) 0.006(7) C52 0.093(10) 0.087(9) 0.072(8) 0.037(7) -0.003(7) 0.016(8) C53 0.083(9) 0.098(10) 0.070(8) 0.020(7) 0.008(7) 0.039(8) C54 0.072(8) 0.084(8) 0.068(7) 0.010(6) 0.019(6) 0.023(6) C55 0.042(5) 0.076(7) 0.050(6) 0.007(5) 0.011(4) 0.009(5) C56 0.078(8) 0.070(8) 0.082(8) -0.007(6) 0.035(7) 0.009(6) C57 0.078(9) 0.094(10) 0.121(13) -0.025(9) 0.019(9) 0.018(8) C58 0.081(10) 0.145(15) 0.088(10) -0.003(10) 0.043(8) 0.037(10) C59 0.093(11) 0.165(18) 0.083(10) 0.013(11) 0.050(9) 0.040(12) C60 0.072(8) 0.106(10) 0.068(8) 0.015(7) 0.030(6) 0.013(7) C61 0.045(5) 0.058(6) 0.048(5) -0.007(5) 0.014(4) -0.008(4) C62 0.093(9) 0.071(8) 0.083(8) 0.019(6) 0.048(7) 0.022(7) C63 0.152(15) 0.110(12) 0.123(14) 0.004(10) 0.104(13) 0.023(11) C64 0.158(16) 0.125(13) 0.052(8) 0.014(8) 0.038(9) -0.038(12) C65 0.075(8) 0.103(10) 0.058(7) 0.015(7) 0.018(6) 0.005(7) C66 0.055(6) 0.085(8) 0.052(6) 0.009(6) 0.011(5) 0.003(6) C67 0.081(8) 0.061(6) 0.049(6) -0.003(5) 0.030(6) -0.018(6) C68 0.069(9) 0.096(11) 0.157(16) 0.031(10) 0.010(9) -0.031(8) C69 0.086(11) 0.125(15) 0.22(2) 0.071(15) 0.013(13) -0.039(11) C70 0.105(12) 0.124(15) 0.095(11) -0.017(10) 0.033(10) -0.063(11) C71 0.152(16) 0.057(8) 0.126(14) -0.001(8) 0.046(13) -0.045(10) C72 0.108(11) 0.060(8) 0.120(12) -0.007(8) 0.034(9) -0.020(7) C73 0.090(10) 0.122(12) 0.058(7) -0.042(8) 0.020(7) -0.048(9) C74 0.124(15) 0.19(2) 0.074(10) -0.004(12) 0.006(10) -0.058(16) C75 0.22(3) 0.111(17) 0.130(18) -0.011(14) 0.05(2) -0.068(19) C76 0.17(2) 0.117(18) 0.17(2) -0.055(16) 0.01(2) -0.021(18) C77 0.18(2) 0.16(2) 0.117(16) -0.056(15) 0.038(15) 0.007(18) C78 0.107(12) 0.117(13) 0.096(11) -0.048(10) 0.044(9) -0.017(10) C79 0.071(8) 0.082(8) 0.068(8) -0.008(6) 0.010(6) 0.014(6) C80 0.062(7) 0.115(11) 0.056(7) -0.003(7) 0.012(6) 0.002(7) C81 0.071(9) 0.135(13) 0.070(8) -0.006(9) 0.000(7) 0.000(9) C82 0.142(17) 0.25(3) 0.119(15) -0.087(17) -0.048(13) 0.125(19) C83 0.21(3) 0.42(5) 0.17(2) -0.18(3) -0.08(2) 0.22(3) C84 0.18(2) 0.27(3) 0.101(13) -0.100(17) -0.045(13) 0.15(2) C85 0.050(6) 0.076(7) 0.070(7) 0.011(6) 0.011(5) 0.024(5) C86 0.093(10) 0.086(10) 0.112(12) 0.009(8) 0.056(9) 0.015(8) C87 0.116(14) 0.097(13) 0.150(17) 0.020(12) 0.018(12) -0.006(11) C88 0.096(12) 0.086(11) 0.167(18) -0.012(11) 0.015(12) 0.018(10) C89 0.080(11) 0.094(12) 0.23(2) -0.039(14) 0.040(13) 0.016(9) C90 0.064(8) 0.100(11) 0.151(15) -0.018(10) 0.037(9) 0.009(8) C91 0.071(7) 0.058(6) 0.049(6) 0.003(5) 0.013(5) -0.010(5) C92 0.096(10) 0.097(10) 0.062(8) 0.024(7) 0.004(7) -0.014(8) C93 0.065(8) 0.096(10) 0.108(11) 0.021(9) -0.008(8) -0.027(7) C94 0.070(9) 0.108(11) 0.117(13) 0.017(10) 0.021(9) -0.023(8) C95 0.094(11) 0.099(11) 0.116(13) -0.015(10) 0.053(10) -0.025(9) C96 0.095(9) 0.082(8) 0.062(7) -0.007(6) 0.025(7) -0.029(7) _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 Mn3 2.5250(17) . ? Se1 Mn1 2.5255(16) . ? Se1 Mn4 2.5277(17) . ? Se1 Mn2 2.5342(17) . ? Se2 C1 1.927(9) . ? Se2 Mn1 2.5535(17) . ? Se2 Mn8 2.6193(17) . ? Se3 C7 1.914(9) . ? Se3 Mn4 2.5442(16) . ? Se3 Mn7 2.5932(18) . ? Se4 C13 1.931(9) . ? Se4 Mn4 2.5658(17) . ? Se4 Mn8 2.6011(18) . ? Se5 C19 1.931(10) . ? Se5 Mn2 2.5686(18) . ? Se5 Mn7 2.5987(19) . ? Se6 C25 1.923(11) . ? Se6 Mn3 2.5609(18) . ? Se6 Mn5 2.5948(19) . ? Se7 C31 1.925(10) . ? Se7 Mn4 2.5593(17) . ? Se7 Mn5 2.6057(18) . ? Se8 C37 1.941(11) . ? Se8 Mn2 2.5523(17) . ? Se8 Mn6 2.605(2) . ? Se9 C43 1.917(11) . ? Se9 Mn3 2.548(2) . ? Se9 Mn6 2.604(2) . ? Se10 C49 1.925(10) . ? Se10 Mn2 2.5566(18) . ? Se10 Mn8 2.6011(17) . ? Se11 C55 1.922(11) . ? Se11 Mn1 2.5609(18) . ? Se11 Mn5 2.6058(18) . ? Se12 C61 1.924(10) . ? Se12 Mn1 2.5572(17) . ? Se12 Mn6 2.5985(19) . ? Se13 C67 1.931(11) . ? Se13 Mn3 2.5480(18) . ? Se13 Mn7 2.5998(19) . ? Se14 C73 1.948(17) . ? Se14 Mn6 2.488(2) . ? Se15 C79 1.882(12) . ? Se15 Mn7 2.4785(19) . ? Se16 C85 1.895(13) . ? Se16 Mn5 2.5013(19) . ? Se17 C91 1.899(11) . ? Se17 Mn8 2.5066(18) . ? Na1 O5 2.231(16) . ? Na1 O6 2.296(11) . ? Na1 O4 2.316(15) . ? Na1 O2 2.379(19) . ? Na1 O3 2.401(15) . ? Na1 O1 2.450(16) . ? Na1 C104 3.09(2) . ? Na1 C101 3.10(3) . ? Na1 C103 3.12(2) . ? Na2 O12 2.15(2) . ? Na2 O8 2.253(17) . ? Na2 O11 2.39(2) . ? Na2 O9 2.397(13) . ? Na2 O10 2.437(17) . ? Na2 O12A 2.47(3) . ? Na2 O7 2.564(19) . ? Na2 C117 3.00(4) . ? Na2 C122 3.080(15) . ? Na2 C121 3.102(15) . ? Na2 C123 3.12(2) . ? C1 C2 1.361(14) . ? C1 C6 1.394(13) . ? C2 C3 1.377(17) . ? C3 C4 1.361(19) . ? C4 C5 1.385(19) . ? C5 C6 1.362(15) . ? C7 C12 1.372(13) . ? C7 C8 1.376(14) . ? C8 C9 1.423(15) . ? C9 C10 1.355(17) . ? C10 C11 1.357(16) . ? C11 C12 1.386(14) . ? C13 C14 1.379(13) . ? C13 C18 1.385(14) . ? C14 C15 1.384(15) . ? C15 C16 1.387(17) . ? C16 C17 1.361(15) . ? C17 C18 1.394(14) . ? C19 C24 1.362(15) . ? C19 C20 1.385(15) . ? C20 C21 1.368(16) . ? C21 C22 1.37(2) . ? C22 C23 1.36(2) . ? C23 C24 1.402(18) . ? C25 C30 1.374(18) . ? C25 C26 1.405(19) . ? C26 C27 1.31(2) . ? C27 C28 1.35(3) . ? C28 C29 1.38(3) . ? C29 C30 1.41(2) . ? C31 C32 1.360(16) . ? C31 C36A 1.44(5) . ? C31 C36 1.46(2) . ? C32 C33 1.398(16) . ? C33 C34 1.32(2) . ? C34 C35A 1.40(6) . ? C34 C35 1.54(3) . ? C35 C36 1.36(3) . ? C35A C36A 1.48(7) . ? C37 C42 1.366(17) . ? C37 C38 1.379(17) . ? C38 C39 1.411(16) . ? C39 C40 1.36(2) . ? C40 C41 1.37(2) . ? C41 C42 1.413(17) . ? C43 C48 1.375(16) . ? C43 C44 1.390(15) . ? C44 C45 1.364(19) . ? C45 C46 1.38(2) . ? C46 C47 1.37(2) . ? C47 C48 1.400(17) . ? C49 C50 1.388(14) . ? C49 C54 1.395(15) . ? C50 C51 1.407(15) . ? C51 C52 1.371(18) . ? C52 C53 1.387(19) . ? C53 C54 1.400(16) . ? C55 C60 1.393(15) . ? C55 C56 1.394(16) . ? C56 C57 1.371(18) . ? C57 C58 1.36(2) . ? C58 C59 1.35(2) . ? C59 C60 1.36(2) . ? C61 C62 1.368(15) . ? C61 C66 1.381(15) . ? C62 C63 1.383(18) . ? C63 C64 1.46(2) . ? C64 C65 1.36(2) . ? C65 C66 1.354(16) . ? C67 C68 1.374(19) . ? C67 C72 1.389(18) . ? C68 C69 1.391(19) . ? C69 C70 1.36(2) . ? C70 C71 1.30(2) . ? C71 C72 1.44(2) . ? C73 C74 1.37(2) . ? C73 C78 1.42(2) . ? C74 C75 1.48(3) . ? C75 C76 1.32(3) . ? C76 C77 1.29(3) . ? C77 C78 1.43(3) . ? C79 C84 1.349(19) . ? C79 C80 1.370(17) . ? C80 C81 1.382(18) . ? C81 C82 1.30(2) . ? C82 C83 1.37(3) . ? C83 C84 1.42(3) . ? C85 C90 1.371(17) . ? C85 C86 1.382(18) . ? C86 C87 1.36(2) . ? C87 C88 1.38(2) . ? C88 C89 1.37(2) . ? C89 C90 1.41(2) . ? C91 C96 1.406(15) . ? C91 C92 1.413(16) . ? C92 C93 1.361(18) . ? C93 C94 1.36(2) . ? C94 C95 1.34(2) . ? C95 C96 1.389(19) . ? C97 O1 1.441(18) . ? C97 C98 1.47(4) . ? C98 O2 1.50(3) . ? C99 O2 1.40(3) . ? C99 C100 1.43(3) . ? C100 O3 1.41(3) . ? C101 C102 1.37(3) . ? C101 O3 1.37(2) . ? C102 O4 1.37(3) . ? C103 C104 1.31(3) . ? C103 C107 1.45(3) . ? C103 O4 1.46(2) . ? C104 O5 1.42(2) . ? C104 C110 1.43(3) . ? C105 C106 1.45(3) . ? C105 O5 1.46(3) . ? C106 O1 1.39(2) . ? C107 C108 1.54(3) . ? C108 C109 1.27(3) . ? C109 C110 1.35(4) . ? C111 O6 1.427(19) . ? C111 C112 1.47(3) . ? C112 C113 1.42(3) . ? C113 C114 1.42(3) . ? C114 O6 1.43(2) . ? C115 C116 1.368(19) . ? C115 O7 1.406(18) . ? C116 O8 1.374(18) . ? C117 O8 1.28(4) . ? C117 C118 1.44(4) . ? C118 O9 1.41(2) . ? C119 O9 1.395(19) . ? C119 C120 1.43(2) . ? C120 O10 1.40(2) . ? C123 C124 1.44(4) . ? C123 O11 1.508(16) . ? C124 O7 1.49(3) . ? C121 O10 1.319(13) . ? C121 C122 1.3900 . ? C121 C125 1.3900 . ? C122 O11 1.315(14) . ? C122 C128 1.3900 . ? C128 C127 1.3900 . ? C127 C126 1.3900 . ? C126 C125 1.3900 . ? C130 C131 1.34(5) . ? C130 O12 1.49(5) . ? C130 C132 2.02(5) . ? C13A O12A 1.44(4) . ? C13A C131 1.52(4) . ? C131 C132 1.39(3) . ? C132 C133 1.68(4) . ? C133 O12A 1.31(4) . ? C133 O12 1.32(3) . ? C134 C135 1.38(5) . ? C134 C136 1.52(5) . ? C135 C137 1.46(4) . ? C136 O13 1.40(3) . ? C137 O13 1.37(3) . ? 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 Mn3 Se1 Mn1 110.86(6) . . ? Mn3 Se1 Mn4 109.31(6) . . ? Mn1 Se1 Mn4 108.00(5) . . ? Mn3 Se1 Mn2 108.34(6) . . ? Mn1 Se1 Mn2 110.96(5) . . ? Mn4 Se1 Mn2 109.35(6) . . ? C1 Se2 Mn1 100.6(3) . . ? C1 Se2 Mn8 107.3(3) . . ? Mn1 Se2 Mn8 105.11(5) . . ? C7 Se3 Mn4 100.0(3) . . ? C7 Se3 Mn7 106.0(3) . . ? Mn4 Se3 Mn7 108.72(6) . . ? C13 Se4 Mn4 96.5(3) . . ? C13 Se4 Mn8 106.9(3) . . ? Mn4 Se4 Mn8 101.80(5) . . ? C19 Se5 Mn2 97.9(3) . . ? C19 Se5 Mn7 105.7(3) . . ? Mn2 Se5 Mn7 101.99(6) . . ? C25 Se6 Mn3 96.3(4) . . ? C25 Se6 Mn5 107.3(4) . . ? Mn3 Se6 Mn5 105.75(6) . . ? C31 Se7 Mn4 102.9(3) . . ? C31 Se7 Mn5 109.7(3) . . ? Mn4 Se7 Mn5 105.17(6) . . ? C37 Se8 Mn2 98.8(3) . . ? C37 Se8 Mn6 109.0(4) . . ? Mn2 Se8 Mn6 102.41(6) . . ? C43 Se9 Mn3 100.5(3) . . ? C43 Se9 Mn6 107.7(3) . . ? Mn3 Se9 Mn6 105.75(6) . . ? C49 Se10 Mn2 100.6(3) . . ? C49 Se10 Mn8 105.1(3) . . ? Mn2 Se10 Mn8 104.13(5) . . ? C55 Se11 Mn1 98.7(3) . . ? C55 Se11 Mn5 106.4(3) . . ? Mn1 Se11 Mn5 106.30(6) . . ? C61 Se12 Mn1 102.4(3) . . ? C61 Se12 Mn6 105.9(3) . . ? Mn1 Se12 Mn6 103.85(6) . . ? C67 Se13 Mn3 103.5(3) . . ? C67 Se13 Mn7 104.5(4) . . ? Mn3 Se13 Mn7 103.42(6) . . ? C73 Se14 Mn6 101.3(4) . . ? C79 Se15 Mn7 110.1(4) . . ? C85 Se16 Mn5 106.4(3) . . ? C91 Se17 Mn8 105.2(3) . . ? Se1 Mn1 Se2 102.44(6) . . ? Se1 Mn1 Se12 102.46(6) . . ? Se2 Mn1 Se12 115.11(6) . . ? Se1 Mn1 Se11 103.55(6) . . ? Se2 Mn1 Se11 116.76(6) . . ? Se12 Mn1 Se11 113.80(6) . . ? Se1 Mn2 Se8 102.97(6) . . ? Se1 Mn2 Se10 103.15(6) . . ? Se8 Mn2 Se10 113.23(6) . . ? Se1 Mn2 Se5 103.81(6) . . ? Se8 Mn2 Se5 114.13(6) . . ? Se10 Mn2 Se5 117.21(6) . . ? Se1 Mn3 Se9 102.49(6) . . ? Se1 Mn3 Se13 105.55(6) . . ? Se9 Mn3 Se13 114.85(7) . . ? Se1 Mn3 Se6 103.03(6) . . ? Se9 Mn3 Se6 113.71(7) . . ? Se13 Mn3 Se6 115.16(7) . . ? Se1 Mn4 Se3 99.35(6) . . ? Se1 Mn4 Se7 102.99(6) . . ? Se3 Mn4 Se7 114.81(6) . . ? Se1 Mn4 Se4 105.48(6) . . ? Se3 Mn4 Se4 114.54(6) . . ? Se7 Mn4 Se4 116.70(6) . . ? Se16 Mn5 Se6 118.90(7) . . ? Se16 Mn5 Se7 112.44(7) . . ? Se6 Mn5 Se7 105.15(6) . . ? Se16 Mn5 Se11 107.53(7) . . ? Se6 Mn5 Se11 105.60(6) . . ? Se7 Mn5 Se11 106.40(6) . . ? Se14 Mn6 Se12 116.90(7) . . ? Se14 Mn6 Se9 113.26(8) . . ? Se12 Mn6 Se9 105.11(7) . . ? Se14 Mn6 Se8 104.68(8) . . ? Se12 Mn6 Se8 107.77(6) . . ? Se9 Mn6 Se8 108.86(6) . . ? Se15 Mn7 Se3 107.14(7) . . ? Se15 Mn7 Se5 124.35(7) . . ? Se3 Mn7 Se5 106.96(6) . . ? Se15 Mn7 Se13 106.18(7) . . ? Se3 Mn7 Se13 106.22(6) . . ? Se5 Mn7 Se13 104.76(6) . . ? Se17 Mn8 Se4 114.77(6) . . ? Se17 Mn8 Se10 102.81(6) . . ? Se4 Mn8 Se10 108.36(6) . . ? Se17 Mn8 Se2 116.56(6) . . ? Se4 Mn8 Se2 105.92(6) . . ? Se10 Mn8 Se2 108.02(6) . . ? O5 Na1 O6 111.0(5) . . ? O5 Na1 O4 67.5(6) . . ? O6 Na1 O4 115.8(5) . . ? O5 Na1 O2 124.8(6) . . ? O6 Na1 O2 103.4(5) . . ? O4 Na1 O2 130.9(6) . . ? O5 Na1 O3 133.5(6) . . ? O6 Na1 O3 105.8(5) . . ? O4 Na1 O3 71.5(5) . . ? O2 Na1 O3 70.2(6) . . ? O5 Na1 O1 65.5(6) . . ? O6 Na1 O1 94.3(5) . . ? O4 Na1 O1 130.8(6) . . ? O2 Na1 O1 70.2(6) . . ? O3 Na1 O1 138.7(6) . . ? O5 Na1 C104 25.0(5) . . ? O6 Na1 C104 101.6(5) . . ? O4 Na1 C104 49.3(6) . . ? O2 Na1 C104 148.2(6) . . ? O3 Na1 C104 120.7(6) . . ? O1 Na1 C104 88.7(6) . . ? O5 Na1 C101 110.0(6) . . ? O6 Na1 C101 116.4(5) . . ? O4 Na1 C101 46.7(6) . . ? O2 Na1 C101 90.4(7) . . ? O3 Na1 C101 25.0(5) . . ? O1 Na1 C101 147.2(6) . . ? C104 Na1 C101 95.8(6) . . ? O5 Na1 C103 47.1(6) . . ? O6 Na1 C103 104.4(5) . . ? O4 Na1 C103 26.2(5) . . ? O2 Na1 C103 151.7(6) . . ? O3 Na1 C103 97.2(6) . . ? O1 Na1 C103 112.4(6) . . ? C104 Na1 C103 24.4(5) . . ? C101 Na1 C103 72.7(6) . . ? O12 Na2 O8 134.4(10) . . ? O12 Na2 O11 94.1(8) . . ? O8 Na2 O11 122.3(7) . . ? O12 Na2 O9 107.7(8) . . ? O8 Na2 O9 71.8(5) . . ? O11 Na2 O9 129.1(7) . . ? O12 Na2 O10 94.9(8) . . ? O8 Na2 O10 123.3(6) . . ? O11 Na2 O10 66.0(6) . . ? O9 Na2 O10 66.8(5) . . ? O12 Na2 O12A 15.8(8) . . ? O8 Na2 O12A 145.0(9) . . ? O11 Na2 O12A 90.3(8) . . ? O9 Na2 O12A 98.7(7) . . ? O10 Na2 O12A 79.4(8) . . ? O12 Na2 O7 106.1(8) . . ? O8 Na2 O7 65.3(6) . . ? O11 Na2 O7 73.6(6) . . ? O9 Na2 O7 136.8(6) . . ? O10 Na2 O7 135.5(7) . . ? O12A Na2 O7 119.6(8) . . ? O12 Na2 C117 123.2(11) . . ? O8 Na2 C117 23.2(7) . . ? O11 Na2 C117 141.8(9) . . ? O9 Na2 C117 51.7(8) . . ? O10 Na2 C117 113.6(8) . . ? O12A Na2 C117 127.9(10) . . ? O7 Na2 C117 87.1(9) . . ? O12 Na2 C122 81.4(8) . . ? O8 Na2 C122 142.0(6) . . ? O11 Na2 C122 23.8(4) . . ? O9 Na2 C122 114.5(5) . . ? O10 Na2 C122 47.8(4) . . ? O12A Na2 C122 73.0(7) . . ? O7 Na2 C122 96.5(6) . . ? C117 Na2 C122 153.1(9) . . ? O12 Na2 C121 81.2(8) . . ? O8 Na2 C121 143.0(6) . . ? O11 Na2 C121 48.2(5) . . ? O9 Na2 C121 89.7(5) . . ? O10 Na2 C121 23.9(4) . . ? O12A Na2 C121 67.7(8) . . ? O7 Na2 C121 121.8(6) . . ? C117 Na2 C121 137.4(8) . . ? C122 Na2 C121 25.98(10) . . ? O12 Na2 C123 95.9(8) . . ? O8 Na2 C123 104.6(6) . . ? O11 Na2 C123 27.9(4) . . ? O9 Na2 C123 150.1(6) . . ? O10 Na2 C123 93.6(6) . . ? O12A Na2 C123 99.5(8) . . ? O7 Na2 C123 46.3(6) . . ? C117 Na2 C123 127.7(9) . . ? C122 Na2 C123 50.2(5) . . ? C121 Na2 C123 75.7(5) . . ? C2 C1 C6 118.4(9) . . ? C2 C1 Se2 122.0(8) . . ? C6 C1 Se2 119.6(8) . . ? C1 C2 C3 120.3(12) . . ? C4 C3 C2 120.5(13) . . ? C3 C4 C5 120.6(11) . . ? C6 C5 C4 118.0(11) . . ? C5 C6 C1 122.2(11) . . ? C12 C7 C8 118.2(9) . . ? C12 C7 Se3 119.1(7) . . ? C8 C7 Se3 122.7(7) . . ? C7 C8 C9 119.4(10) . . ? C10 C9 C8 120.0(10) . . ? C9 C10 C11 121.0(10) . . ? C10 C11 C12 118.8(11) . . ? C7 C12 C11 122.5(10) . . ? C14 C13 C18 119.9(9) . . ? C14 C13 Se4 118.2(7) . . ? C18 C13 Se4 121.9(7) . . ? C13 C14 C15 119.2(10) . . ? C14 C15 C16 121.0(11) . . ? C17 C16 C15 119.7(10) . . ? C16 C17 C18 120.0(10) . . ? C13 C18 C17 120.2(9) . . ? C24 C19 C20 119.1(10) . . ? C24 C19 Se5 118.6(9) . . ? C20 C19 Se5 122.2(8) . . ? C21 C20 C19 120.7(12) . . ? C22 C21 C20 120.7(14) . . ? C23 C22 C21 118.9(14) . . ? C22 C23 C24 121.2(13) . . ? C19 C24 C23 119.3(13) . . ? C30 C25 C26 119.0(12) . . ? C30 C25 Se6 123.4(10) . . ? C26 C25 Se6 117.6(11) . . ? C27 C26 C25 121.8(18) . . ? C26 C27 C28 118.4(19) . . ? C27 C28 C29 124.6(17) . . ? C28 C29 C30 115.7(18) . . ? C25 C30 C29 120.0(15) . . ? C32 C31 C36A 115(2) . . ? C32 C31 C36 121.7(11) . . ? C36A C31 C36 39.1(19) . . ? C32 C31 Se7 118.3(8) . . ? C36A C31 Se7 117(2) . . ? C36 C31 Se7 119.4(10) . . ? C31 C32 C33 121.2(11) . . ? C34 C33 C32 119.4(14) . . ? C33 C34 C35A 116(3) . . ? C33 C34 C35 119.5(15) . . ? C35A C34 C35 40(2) . . ? C36 C35 C34 118(2) . . ? C34 C35A C36A 120(4) . . ? C35 C36 C31 116.9(16) . . ? C31 C36A C35A 113(4) . . ? C42 C37 C38 122.2(11) . . ? C42 C37 Se8 121.7(10) . . ? C38 C37 Se8 116.1(8) . . ? C37 C38 C39 117.9(13) . . ? C40 C39 C38 121.2(15) . . ? C39 C40 C41 119.7(13) . . ? C40 C41 C42 120.8(14) . . ? C37 C42 C41 118.2(14) . . ? C48 C43 C44 118.4(11) . . ? C48 C43 Se9 123.8(8) . . ? C44 C43 Se9 117.8(9) . . ? C45 C44 C43 122.2(13) . . ? C44 C45 C46 118.1(13) . . ? C47 C46 C45 122.0(13) . . ? C46 C47 C48 118.3(13) . . ? C43 C48 C47 121.0(12) . . ? C50 C49 C54 120.2(10) . . ? C50 C49 Se10 122.4(8) . . ? C54 C49 Se10 117.4(8) . . ? C49 C50 C51 119.8(11) . . ? C52 C51 C50 119.0(12) . . ? C51 C52 C53 122.3(11) . . ? C52 C53 C54 118.6(12) . . ? C49 C54 C53 120.0(12) . . ? C60 C55 C56 118.1(11) . . ? C60 C55 Se11 118.5(9) . . ? C56 C55 Se11 123.4(8) . . ? C57 C56 C55 119.4(13) . . ? C58 C57 C56 122.3(16) . . ? C59 C58 C57 117.6(14) . . ? C58 C59 C60 123.1(15) . . ? C59 C60 C55 119.4(15) . . ? C62 C61 C66 121.1(10) . . ? C62 C61 Se12 117.2(8) . . ? C66 C61 Se12 121.7(8) . . ? C61 C62 C63 119.9(13) . . ? C62 C63 C64 117.7(14) . . ? C65 C64 C63 120.0(12) . . ? C66 C65 C64 120.2(13) . . ? C65 C66 C61 120.9(11) . . ? C68 C67 C72 119.2(12) . . ? C68 C67 Se13 122.6(9) . . ? C72 C67 Se13 118.1(10) . . ? C67 C68 C69 121.1(15) . . ? C70 C69 C68 119.9(17) . . ? C71 C70 C69 119.3(15) . . ? C70 C71 C72 124.2(16) . . ? C67 C72 C71 116.1(15) . . ? C74 C73 C78 119.5(18) . . ? C74 C73 Se14 119.7(15) . . ? C78 C73 Se14 120.9(11) . . ? C73 C74 C75 116(2) . . ? C76 C75 C74 123(2) . . ? C77 C76 C75 120(3) . . ? C76 C77 C78 122(2) . . ? C73 C78 C77 119.3(18) . . ? C84 C79 C80 117.6(13) . . ? C84 C79 Se15 117.7(11) . . ? C80 C79 Se15 124.7(10) . . ? C79 C80 C81 120.7(13) . . ? C82 C81 C80 122.0(14) . . ? C81 C82 C83 119.0(17) . . ? C82 C83 C84 119.4(18) . . ? C79 C84 C83 120.2(17) . . ? C90 C85 C86 118.1(13) . . ? C90 C85 Se16 119.4(10) . . ? C86 C85 Se16 122.3(9) . . ? C87 C86 C85 121.6(14) . . ? C86 C87 C88 122.5(18) . . ? C89 C88 C87 115.6(17) . . ? C88 C89 C90 123.1(16) . . ? C85 C90 C89 119.0(15) . . ? C96 C91 C92 115.5(11) . . ? C96 C91 Se17 121.2(9) . . ? C92 C91 Se17 123.1(9) . . ? C93 C92 C91 122.0(13) . . ? C92 C93 C94 121.3(14) . . ? C95 C94 C93 118.2(14) . . ? C94 C95 C96 123.2(14) . . ? C95 C96 C91 119.7(13) . . ? O1 C97 C98 109(3) . . ? C97 C98 O2 108(3) . . ? O2 C99 C100 113(2) . . ? O3 C100 C99 111(2) . . ? C102 C101 O3 122(2) . . ? C102 C101 Na1 78.9(16) . . ? O3 C101 Na1 47.5(10) . . ? O4 C102 C101 112(2) . . ? C104 C103 C107 124(2) . . ? C104 C103 O4 116(2) . . ? C107 C103 O4 120(2) . . ? C104 C103 Na1 76.3(15) . . ? C107 C103 Na1 153.8(17) . . ? O4 C103 Na1 44.4(9) . . ? C103 C104 O5 113(2) . . ? C103 C104 C110 129(3) . . ? O5 C104 C110 117(2) . . ? C103 C104 Na1 79.3(15) . . ? O5 C104 Na1 41.5(9) . . ? C110 C104 Na1 148(2) . . ? C106 C105 O5 102(2) . . ? O1 C106 C105 102(2) . . ? C103 C107 C108 105(2) . . ? C109 C108 C107 126(3) . . ? C108 C109 C110 129(4) . . ? C109 C110 C104 107(3) . . ? O6 C111 C112 105.9(16) . . ? C113 C112 C111 107(2) . . ? C114 C113 C112 107(2) . . ? C113 C114 O6 108.9(19) . . ? C116 C115 O7 109(3) . . ? C115 C116 O8 104(2) . . ? O8 C117 C118 116(3) . . ? O8 C117 Na2 43.8(15) . . ? C118 C117 Na2 83(2) . . ? O9 C118 C117 115(3) . . ? O9 C119 C120 113.5(16) . . ? O10 C120 C119 103.3(15) . . ? C124 C123 O11 121(2) . . ? C124 C123 Na2 85.2(19) . . ? O11 C123 Na2 48.0(10) . . ? C123 C124 O7 103(3) . . ? O10 C121 C122 116.9(14) . . ? O10 C121 C125 123.1(14) . . ? C122 C121 C125 120.0 . . ? O10 C121 Na2 48.5(8) . . ? C122 C121 Na2 76.1(7) . . ? C125 C121 Na2 149.1(8) . . ? O11 C122 C121 119.2(15) . . ? O11 C122 C128 120.6(15) . . ? C121 C122 C128 120.0 . . ? O11 C122 Na2 47.4(10) . . ? C121 C122 Na2 77.9(7) . . ? C128 C122 Na2 148.1(8) . . ? C122 C128 C127 120.0 . . ? C126 C127 C128 120.0 . . ? C127 C126 C125 120.0 . . ? C126 C125 C121 120.0 . . ? C131 C130 O12 116(4) . . ? C131 C130 C132 43.3(19) . . ? O12 C130 C132 75(2) . . ? O12A C13A C131 105(3) . . ? C130 C131 C132 95(3) . . ? C130 C131 C13A 48(2) . . ? C132 C131 C13A 103(3) . . ? C131 C132 C133 105(3) . . ? C131 C132 C130 41.4(18) . . ? C133 C132 C130 74(2) . . ? O12A C133 O12 31.0(15) . . ? O12A C133 C132 101(3) . . ? O12 C133 C132 92(2) . . ? C135 C134 C136 112(4) . . ? C134 C135 C137 99(3) . . ? O13 C136 C134 102(3) . . ? O13 C137 C135 110(3) . . ? C106 O1 C97 111(2) . . ? C106 O1 Na1 111.0(13) . . ? C97 O1 Na1 113(2) . . ? C99 O2 C98 125(2) . . ? C99 O2 Na1 109.6(15) . . ? C98 O2 Na1 105.8(17) . . ? C101 O3 C100 121.0(19) . . ? C101 O3 Na1 107.5(13) . . ? C100 O3 Na1 113.4(14) . . ? C102 O4 C103 129.2(19) . . ? C102 O4 Na1 114.7(14) . . ? C103 O4 Na1 109.4(12) . . ? C104 O5 C105 115.6(18) . . ? C104 O5 Na1 113.4(13) . . ? C105 O5 Na1 119.2(14) . . ? C111 O6 C114 107.8(14) . . ? C111 O6 Na1 125.4(10) . . ? C114 O6 Na1 124.5(11) . . ? C115 O7 C124 132(3) . . ? C115 O7 Na2 103.0(13) . . ? C124 O7 Na2 107.4(18) . . ? C117 O8 C116 125(3) . . ? C117 O8 Na2 113(2) . . ? C116 O8 Na2 121.7(18) . . ? C119 O9 C118 120.3(16) . . ? C119 O9 Na2 113.0(11) . . ? C118 O9 Na2 109.3(13) . . ? C121 O10 C120 122.7(15) . . ? C121 O10 Na2 107.6(10) . . ? C120 O10 Na2 114.8(11) . . ? C122 O11 C123 137.5(19) . . ? C122 O11 Na2 108.8(12) . . ? C123 O11 Na2 104.0(12) . . ? C133 O12 C130 105(3) . . ? C133 O12 Na2 127(2) . . ? C130 O12 Na2 127(2) . . ? C133 O12A C13A 104(3) . . ? C133 O12A Na2 109(2) . . ? C13A O12A Na2 143(2) . . ? C137 O13 C136 107(2) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 24.63 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.793 _refine_diff_density_min -1.216 _refine_diff_density_rms 0.153