data_global _publ_contact_author_name 'Andrej Pevec' _publ_contact_author_address ; Faculty of Chemistry and Chemical Technology University of Ljubljana Ve\=2u(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011) ; _computing_structure_solution ; SHELXS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^] 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_diff_density_max 0.909 _refine_diff_density_min -0.462 _refine_diff_density_rms 0.115 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.022(16) _refine_ls_number_reflns 4707 _refine_ls_number_parameters 323 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_gt 0.1072 _refine_ls_wR_factor_ref 0.1113 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C4 C 0.3559(11) 0.3223(6) 0.0508(7) 0.058(3) Uani 1 1 d . . . . . C5 C 0.4596(10) 0.3037(5) 0.1128(6) 0.054(2) Uani 1 1 d . . . . . H5 H 0.5515 0.2977 0.0911 0.065 Uiso 1 1 calc R . . . . C6 C 0.4299(11) 0.2940(5) 0.2061(6) 0.051(2) Uani 1 1 d . . . . . H6 H 0.5014 0.2827 0.2479 0.061 Uiso 1 1 calc R . . . . C7 C 0.2950(9) 0.3010(4) 0.2364(6) 0.0419(18) Uani 1 1 d . . . . . C8 C 0.1938(9) 0.3223(4) 0.1770(6) 0.0411(17) Uani 1 1 d . . . . . H8 H 0.1032 0.3307 0.1995 0.049 Uiso 1 1 calc R . . . . C9 C 0.2242(11) 0.3314(5) 0.0847(6) 0.052(2) Uani 1 1 d . . . . . H9 H 0.1526 0.3442 0.0439 0.063 Uiso 1 1 calc R . . . . C10 C 0.3237(7) 0.2598(4) 0.3941(5) 0.0355(16) Uani 1 1 d . . . . . C11 C 0.1767(8) 0.2132(4) 0.6102(5) 0.0372(16) Uani 1 1 d . . . . . C12 C 0.1073(10) 0.1440(5) 0.7328(6) 0.050(2) Uani 1 1 d . . . . . H12A H 0.0104 0.1515 0.7133 0.059 Uiso 1 1 calc R . . . . H12B H 0.1264 0.1705 0.7871 0.059 Uiso 1 1 calc R . . . . C13 C 0.1240(8) 0.0770(4) 0.7591(5) 0.0404(18) Uani 1 1 d . . . . . C14 C 0.0702(8) 0.0299(5) 0.7041(6) 0.046(2) Uani 1 1 d . . . . . H14 H 0.0251 0.0393 0.6476 0.056 Uiso 1 1 calc R . . . . C15 C 0.0843(9) -0.0315(5) 0.7341(6) 0.046(2) Uani 1 1 d . . . . . H15 H 0.0459 -0.0647 0.6991 0.056 Uiso 1 1 calc R . . . . C16 C 0.1545(8) -0.0434(4) 0.8148(5) 0.0364(16) Uani 1 1 d . . . . . H16 H 0.1647 -0.0853 0.8345 0.044 Uiso 1 1 calc R . . . . C17 C 0.1918(8) 0.0616(4) 0.8404(5) 0.0335(15) Uani 1 1 d . . . . . H17 H 0.2268 0.0940 0.8783 0.040 Uiso 1 1 calc R . . . . C18 C 0.5524(11) 0.0230(4) 1.1565(6) 0.049(2) Uani 1 1 d . . . . . H18A H 0.4992 0.0617 1.1514 0.073 Uiso 1 1 calc GR . . . . H18B H 0.6362 0.0260 1.1186 0.073 Uiso 1 1 calc GR . . . . H18C H 0.5785 0.0161 1.2210 0.073 Uiso 1 1 calc GR . . . . C19 C 0.3389(10) -0.0500(6) 1.2149(6) 0.059(3) Uani 1 1 d . . . . . H19A H 0.3951 -0.0520 1.2711 0.089 Uiso 1 1 calc GR . . . . H19B H 0.2859 -0.0886 1.2083 0.089 Uiso 1 1 calc GR . . . . H19C H 0.2749 -0.0147 1.2190 0.089 Uiso 1 1 calc GR . . . . Cl1 Cl 0.1932(2) 0.05338(9) 1.06930(13) 0.0411(4) Uani 1 1 d . . . . . Cl2 Cl 0.17589(19) -0.10114(9) 1.02496(13) 0.0394(4) Uani 1 1 d . . . . . Cl3 Cl 0.47973(18) 0.06088(9) 0.94448(13) 0.0396(4) Uani 1 1 d . . . . . Cl4 Cl 0.45613(18) -0.08705(8) 0.89220(11) 0.0354(4) Uani 1 1 d . . . . . N1 N 0.2541(7) 0.2899(3) 0.3296(5) 0.0404(15) Uani 1 1 d . . . . . H1 H 0.1730 0.3049 0.3461 0.048 Uiso 1 1 calc R . . . . N2 N 0.2312(6) 0.2558(3) 0.4762(4) 0.0328(12) Uani 1 1 d . . . . . N3 N 0.2739(7) 0.2174(3) 0.5321(4) 0.0361(14) Uani 1 1 d . . . . . N4 N 0.2003(7) 0.1608(3) 0.6585(5) 0.0406(15) Uani 1 1 d . . . . . H4 H 0.2716 0.1370 0.6450 0.049 Uiso 1 1 calc R . . . . N5 N 0.2093(6) 0.0026(3) 0.8673(4) 0.0298(12) Uani 1 1 d . . . . . Na1 Na 0.0210(3) 0.32248(13) 0.5188(2) 0.0353(6) Uani 1 1 d . . . . . O1 O 0.4375(6) 0.2377(3) 0.3911(4) 0.0452(13) Uani 1 1 d . . . . . O2 O 0.0851(6) 0.2497(3) 0.6259(5) 0.0482(15) Uani 1 1 d . . . . . O3 O 0.5424(5) -0.0957(2) 1.1140(4) 0.0386(11) Uani 1 1 d . . . . . Ru1 Ru 0.32547(4) -0.01807(2) 0.98662(4) 0.02566(15) Uani 1 1 d . . . . . S1 S 0.44942(17) -0.04031(9) 1.11739(11) 0.0320(4) Uani 1 1 d . . . . . C3B C 0.356(4) 0.385(2) -0.086(2) 0.095(8) Uani 0.48(2) 1 d . U P A 2 H3BA H 0.3802 0.3898 -0.1512 0.142 Uiso 0.48(2) 1 calc GR . P A 2 H3BB H 0.4065 0.4164 -0.0496 0.142 Uiso 0.48(2) 1 calc GR . P A 2 H3BC H 0.2561 0.3915 -0.0780 0.142 Uiso 0.48(2) 1 calc GR . P A 2 C2A C 0.297(4) 0.305(3) -0.116(2) 0.119(9) Uani 0.52(2) 1 d . U P A 1 H2AA H 0.3490 0.2716 -0.1454 0.178 Uiso 0.52(2) 1 calc GR U P A 1 H2AB H 0.2669 0.3352 -0.1633 0.178 Uiso 0.52(2) 1 calc GR U P A 1 H2AC H 0.2152 0.2882 -0.0849 0.178 Uiso 0.52(2) 1 calc GR U P A 1 C3A C 0.370(3) 0.423(2) -0.0586(19) 0.095(8) Uani 0.52(2) 1 d . U P A 1 H3AA H 0.4044 0.4350 -0.1196 0.142 Uiso 0.52(2) 1 calc GR U P A 1 H3AB H 0.4232 0.4443 -0.0108 0.142 Uiso 0.52(2) 1 calc GR U P A 1 H3AC H 0.2720 0.4337 -0.0532 0.142 Uiso 0.52(2) 1 calc GR U P A 1 C2B C 0.360(4) 0.263(3) -0.095(2) 0.119(9) Uani 0.48(2) 1 d . U P A 2 H2BA H 0.4111 0.2302 -0.0624 0.178 Uiso 0.48(2) 1 calc GR . P A 2 H2BB H 0.3876 0.2626 -0.1606 0.178 Uiso 0.48(2) 1 calc GR . P A 2 H2BC H 0.2606 0.2551 -0.0905 0.178 Uiso 0.48(2) 1 calc GR . P A 2 C1B C 0.393(10) 0.324(4) -0.055(5) 0.092(9) Uani 0.48(2) 1 d . U P A 2 H1B H 0.4969 0.3247 -0.0548 0.111 Uiso 0.48(2) 1 calc R . P A 2 C1A C 0.390(9) 0.339(4) -0.044(5) 0.092(9) Uani 0.52(2) 1 d . U P A 1 H1A H 0.4893 0.3277 -0.0567 0.111 Uiso 0.52(2) 1 calc R U P A 1 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 C4 0.047(5) 0.095(8) 0.033(4) 0.015(5) 0.006(4) 0.005(5) C5 0.045(5) 0.082(6) 0.036(4) 0.006(4) 0.014(4) 0.010(4) C6 0.053(5) 0.066(5) 0.033(4) 0.010(4) 0.007(4) 0.012(4) C7 0.046(4) 0.049(4) 0.031(4) 0.011(3) 0.012(3) 0.009(4) C8 0.041(4) 0.047(4) 0.035(4) 0.010(3) 0.006(3) 0.008(3) C9 0.053(5) 0.066(5) 0.037(4) 0.010(4) 0.003(4) 0.000(4) C10 0.037(4) 0.041(4) 0.028(3) 0.005(3) 0.011(3) 0.006(3) C11 0.040(4) 0.041(4) 0.030(3) 0.009(3) 0.008(3) 0.008(3) C12 0.051(5) 0.065(5) 0.033(4) 0.019(4) 0.019(4) 0.025(4) C13 0.028(4) 0.063(5) 0.030(4) 0.018(4) 0.009(3) 0.015(3) C14 0.028(4) 0.081(6) 0.029(4) 0.011(4) -0.008(3) 0.001(4) C15 0.036(4) 0.069(5) 0.034(4) 0.007(4) -0.014(3) -0.007(4) C16 0.035(4) 0.048(4) 0.026(3) 0.006(3) -0.005(3) -0.001(3) C17 0.031(4) 0.042(4) 0.028(3) 0.010(3) 0.007(3) 0.007(3) C18 0.058(5) 0.051(4) 0.036(4) -0.008(3) -0.015(4) 0.010(4) C19 0.049(5) 0.103(8) 0.026(4) 0.013(5) 0.005(3) 0.012(5) Cl1 0.0423(9) 0.0480(9) 0.0331(9) 0.0004(8) 0.0114(7) 0.0129(8) Cl2 0.0425(9) 0.0444(9) 0.0312(8) 0.0092(7) 0.0025(7) -0.0064(7) Cl3 0.0348(8) 0.0540(9) 0.0301(7) 0.0016(8) 0.0015(7) -0.0124(7) Cl4 0.0395(9) 0.0440(8) 0.0227(7) 0.0009(6) 0.0027(6) 0.0096(7) N1 0.034(3) 0.055(4) 0.032(3) 0.012(3) 0.012(3) 0.012(3) N2 0.033(3) 0.040(3) 0.026(3) 0.005(3) 0.009(3) 0.002(2) N3 0.037(3) 0.040(3) 0.032(3) 0.008(3) 0.012(3) 0.004(3) N4 0.039(3) 0.052(4) 0.031(3) 0.013(3) 0.013(3) 0.017(3) N5 0.025(3) 0.042(3) 0.022(3) 0.004(2) -0.002(2) -0.002(2) Na1 0.0360(14) 0.0401(14) 0.0298(12) 0.0033(11) 0.0072(11) 0.0053(12) O1 0.033(3) 0.064(3) 0.038(3) 0.017(3) 0.008(2) 0.009(3) O2 0.054(3) 0.049(3) 0.042(3) 0.015(3) 0.019(3) 0.020(3) O3 0.038(3) 0.044(3) 0.034(2) -0.001(2) -0.013(2) 0.007(2) Ru1 0.0230(2) 0.0363(2) 0.0176(2) 0.0026(2) 0.0002(2) 0.00268(16) S1 0.0300(8) 0.0471(9) 0.0189(7) -0.0002(7) -0.0030(6) 0.0058(7) C3B 0.053(9) 0.20(3) 0.032(11) 0.023(10) 0.010(9) 0.006(14) C2A 0.108(17) 0.21(3) 0.038(9) 0.002(12) 0.003(9) -0.020(16) C3A 0.053(9) 0.20(3) 0.032(11) 0.023(10) 0.010(9) 0.006(14) C2B 0.108(17) 0.21(3) 0.038(9) 0.002(12) 0.003(9) -0.020(16) C1B 0.059(7) 0.19(3) 0.023(12) 0.012(10) 0.006(8) 0.002(14) C1A 0.059(7) 0.19(3) 0.023(12) 0.012(10) 0.006(8) 0.002(14) _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 C4 C5 1.403(14) . ? C4 C9 1.377(14) . ? C4 C1B 1.57(8) . ? C4 C1A 1.47(8) . ? C5 H5 0.9500 . ? C5 C6 1.398(13) . ? C6 H6 0.9500 . ? C6 C7 1.383(13) . ? C7 C8 1.381(12) . ? C7 N1 1.428(10) . ? C8 H8 0.9500 . ? C8 C9 1.384(13) . ? C9 H9 0.9500 . ? C10 N1 1.321(11) . ? C10 N2 1.490(9) . ? C10 O1 1.198(9) . ? C11 N3 1.474(9) . ? C11 N4 1.345(10) . ? C11 Na1 3.087(8) . ? C11 O2 1.204(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.499(12) . ? C12 N4 1.449(10) . ? C13 C14 1.389(14) . ? C13 C17 1.389(11) . ? C14 H14 0.9500 . ? C14 C15 1.397(14) . ? C15 H15 0.9500 . ? C15 C16 1.377(11) . ? C16 H16 0.9500 . ? C16 N5 1.355(11) . ? C17 H17 0.9500 . ? C17 N5 1.337(10) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C18 S1 1.778(9) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 S1 1.784(9) . ? Cl1 Ru1 2.3294(17) . ? Cl2 Ru1 2.3624(18) . ? Cl3 Ru1 2.3387(17) . ? Cl4 Na1 2.683(3) 3_545 ? Cl4 Ru1 2.3797(17) . ? N1 H1 0.8800 . ? N2 N3 1.228(9) . ? N2 Na1 2.558(6) . ? N3 Na1 2.542(7) 4 ? N4 H4 0.8800 . ? N5 Ru1 2.109(6) . ? Na1 Cl4 2.683(3) 3_554 ? Na1 N3 2.542(7) 4_455 ? Na1 O1 2.397(7) 4_455 ? Na1 O2 2.290(6) . ? Na1 O3 2.319(6) 3_554 ? Na1 S1 3.291(3) 3_554 ? O1 Na1 2.397(7) 4 ? O3 Na1 2.319(6) 3_545 ? O3 S1 1.492(5) . ? Ru1 S1 2.2924(17) . ? S1 Na1 3.291(3) 3_545 ? C3B H3BA 0.9800 . ? C3B H3BB 0.9800 . ? C3B H3BC 0.9800 . ? C3B C1B 1.44(10) . ? C2A H2AA 0.9800 . ? C2A H2AB 0.9800 . ? C2A H2AC 0.9800 . ? C2A C1A 1.56(8) . ? C3A H3AA 0.9800 . ? C3A H3AB 0.9800 . ? C3A H3AC 0.9800 . ? C3A C1A 1.82(9) . ? C2B H2BA 0.9800 . ? C2B H2BB 0.9800 . ? C2B H2BC 0.9800 . ? C2B C1B 1.47(9) . ? C1B H1B 1.0000 . ? C1A H1A 1.0000 . ? 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 C5 C4 C1B 118(4) . . ? C5 C4 C1A 121(4) . . ? C9 C4 C5 118.0(8) . . ? C9 C4 C1B 124(4) . . ? C9 C4 C1A 121(4) . . ? C4 C5 H5 119.4 . . ? C6 C5 C4 121.1(8) . . ? C6 C5 H5 119.4 . . ? C5 C6 H6 120.5 . . ? C7 C6 C5 119.0(9) . . ? C7 C6 H6 120.5 . . ? C6 C7 N1 122.9(8) . . ? C8 C7 C6 120.2(8) . . ? C8 C7 N1 116.8(7) . . ? C7 C8 H8 120.0 . . ? C7 C8 C9 120.0(8) . . ? C9 C8 H8 120.0 . . ? C4 C9 C8 121.4(9) . . ? C4 C9 H9 119.3 . . ? C8 C9 H9 119.3 . . ? N1 C10 N2 106.8(6) . . ? O1 C10 N1 129.4(7) . . ? O1 C10 N2 123.8(7) . . ? N3 C11 Na1 86.1(4) . . ? N4 C11 N3 110.1(6) . . ? N4 C11 Na1 160.5(5) . . ? O2 C11 N3 124.9(7) . . ? O2 C11 N4 124.9(7) . . ? O2 C11 Na1 39.5(4) . . ? H12A C12 H12B 108.0 . . ? C13 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? N4 C12 H12A 109.4 . . ? N4 C12 H12B 109.4 . . ? N4 C12 C13 111.3(7) . . ? C14 C13 C12 120.9(8) . . ? C14 C13 C17 119.3(8) . . ? C17 C13 C12 119.7(8) . . ? C13 C14 H14 120.9 . . ? C13 C14 C15 118.3(7) . . ? C15 C14 H14 120.9 . . ? C14 C15 H15 120.4 . . ? C16 C15 C14 119.2(9) . . ? C16 C15 H15 120.4 . . ? C15 C16 H16 118.8 . . ? N5 C16 C15 122.3(8) . . ? N5 C16 H16 118.8 . . ? C13 C17 H17 118.9 . . ? N5 C17 C13 122.2(8) . . ? N5 C17 H17 118.9 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? S1 C18 H18A 109.5 . . ? S1 C18 H18B 109.5 . . ? S1 C18 H18C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? S1 C19 H19A 109.5 . . ? S1 C19 H19B 109.5 . . ? S1 C19 H19C 109.5 . . ? Ru1 Cl4 Na1 95.83(9) . 3_545 ? C7 N1 H1 116.2 . . ? C10 N1 C7 127.7(7) . . ? C10 N1 H1 116.2 . . ? C10 N2 Na1 129.5(4) . . ? N3 N2 C10 111.3(6) . . ? N3 N2 Na1 118.9(5) . . ? C11 N3 Na1 129.4(5) . 4 ? N2 N3 C11 109.5(6) . . ? N2 N3 Na1 119.5(5) . 4 ? C11 N4 C12 119.4(6) . . ? C11 N4 H4 120.3 . . ? C12 N4 H4 120.3 . . ? C16 N5 Ru1 121.0(5) . . ? C17 N5 C16 118.6(7) . . ? C17 N5 Ru1 120.4(5) . . ? C11 Na1 S1 116.93(19) . 3_554 ? Cl4 Na1 C11 143.65(17) 3_554 . ? Cl4 Na1 S1 68.93(8) 3_554 3_554 ? N2 Na1 C11 44.9(2) . . ? N2 Na1 Cl4 100.13(16) . 3_554 ? N2 Na1 S1 122.56(17) . 3_554 ? N3 Na1 C11 99.6(2) 4_455 . ? N3 Na1 Cl4 111.94(19) 4_455 3_554 ? N3 Na1 N2 125.0(2) 4_455 . ? N3 Na1 S1 110.53(17) 4_455 3_554 ? O1 Na1 C11 94.9(2) 4_455 . ? O1 Na1 Cl4 83.72(19) 4_455 3_554 ? O1 Na1 N2 77.2(2) 4_455 . ? O1 Na1 N3 64.0(2) 4_455 4_455 ? O1 Na1 S1 148.0(2) 4_455 3_554 ? O2 Na1 C11 19.5(2) . . ? O2 Na1 Cl4 159.6(2) . 3_554 ? O2 Na1 N2 64.4(2) . . ? O2 Na1 N3 88.3(2) . 4_455 ? O2 Na1 O1 104.3(3) . 4_455 ? O2 Na1 O3 100.7(2) . 3_554 ? O2 Na1 S1 107.1(2) . 3_554 ? O3 Na1 C11 116.7(2) 3_554 . ? O3 Na1 Cl4 83.06(16) 3_554 3_554 ? O3 Na1 N2 141.1(2) 3_554 . ? O3 Na1 N3 87.9(2) 3_554 4_455 ? O3 Na1 O1 141.3(2) 3_554 4_455 ? O3 Na1 S1 23.64(13) 3_554 3_554 ? C10 O1 Na1 119.6(5) . 4 ? C11 O2 Na1 121.0(5) . . ? S1 O3 Na1 117.8(3) . 3_545 ? Cl1 Ru1 Cl2 92.44(7) . . ? Cl1 Ru1 Cl3 90.27(7) . . ? Cl1 Ru1 Cl4 175.82(7) . . ? Cl2 Ru1 Cl4 89.32(7) . . ? Cl3 Ru1 Cl2 177.29(7) . . ? Cl3 Ru1 Cl4 87.98(7) . . ? N5 Ru1 Cl1 89.57(18) . . ? N5 Ru1 Cl2 91.58(17) . . ? N5 Ru1 Cl3 88.34(17) . . ? N5 Ru1 Cl4 86.59(18) . . ? N5 Ru1 S1 179.32(18) . . ? S1 Ru1 Cl1 89.86(7) . . ? S1 Ru1 Cl2 88.07(7) . . ? S1 Ru1 Cl3 92.03(7) . . ? S1 Ru1 Cl4 93.99(6) . . ? C18 S1 C19 99.8(6) . . ? C18 S1 Na1 140.9(3) . 3_545 ? C18 S1 Ru1 113.3(3) . . ? C19 S1 Na1 107.0(5) . 3_545 ? C19 S1 Ru1 111.6(3) . . ? O3 S1 C18 106.6(4) . . ? O3 S1 C19 107.0(5) . . ? O3 S1 Na1 38.6(2) . 3_545 ? O3 S1 Ru1 116.9(2) . . ? Ru1 S1 Na1 82.68(7) . 3_545 ? H3BA C3B H3BB 109.5 . . ? H3BA C3B H3BC 109.5 . . ? H3BB C3B H3BC 109.5 . . ? C1B C3B H3BA 109.5 . . ? C1B C3B H3BB 109.5 . . ? C1B C3B H3BC 109.5 . . ? H2AA C2A H2AB 109.5 . . ? H2AA C2A H2AC 109.5 . . ? H2AB C2A H2AC 109.5 . . ? C1A C2A H2AA 109.5 . . ? C1A C2A H2AB 109.5 . . ? C1A C2A H2AC 109.5 . . ? H3AA C3A H3AB 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? C1A C3A H3AA 109.5 . . ? C1A C3A H3AB 109.5 . . ? C1A C3A H3AC 109.5 . . ? H2BA C2B H2BB 109.5 . . ? H2BA C2B H2BC 109.5 . . ? H2BB C2B H2BC 109.5 . . ? C1B C2B H2BA 109.5 . . ? C1B C2B H2BB 109.5 . . ? C1B C2B H2BC 109.5 . . ? C4 C1B H1B 103.4 . . ? C3B C1B C4 105(5) . . ? C3B C1B C2B 130(6) . . ? C3B C1B H1B 103.4 . . ? C2B C1B C4 109(6) . . ? C2B C1B H1B 103.4 . . ? C4 C1A C2A 113(6) . . ? C4 C1A C3A 109(4) . . ? C4 C1A H1A 108.9 . . ? C2A C1A C3A 109(5) . . ? C2A C1A H1A 108.9 . . ? C3A C1A H1A 108.9 . . ? _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL vajs_1 in Pna21 #33 CELL 1.54184 9.64914 21.497814 14.501263 90 90 90 ZERR 4 0.000193 0.000595 0.000254 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,0.5+Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H Cl N Na O Ru S UNIT 76 100 16 20 4 12 4 4 RIGU C2A H2Aa H2Ab H2Ac C3A H3Aa H3Ab H3Ac C1A H1A RIGU C3B C2B C1B EADP C3A C3B EADP C2A C2B EADP C1A C1B L.S. 22 PLAN 20 TEMP -123.15 BOND $H fmap 2 acta 133 MERG 2 OMIT 2 0 0 OMIT -2 -1 -1 OMIT -3 -4 -3 OMIT 0 3 3 OMIT 3 4 -3 OMIT 2 3 -1 OMIT 2 3 1 OMIT 1 2 3 OMIT 1 2 0 OMIT 2 1 -1 OMIT 0 3 7 REM REM REM WGHT 0.069500 FVAR 1.97397 0.51804 C4 1 0.355926 0.322312 0.050775 11.00000 0.04682 0.09497 = 0.03308 0.01470 0.00641 0.00477 C5 1 0.459580 0.303719 0.112801 11.00000 0.04471 0.08233 = 0.03610 0.00575 0.01415 0.00991 AFIX 43 H5 2 0.551465 0.297657 0.091055 11.00000 -1.20000 AFIX 0 C6 1 0.429924 0.293963 0.206059 11.00000 0.05346 0.06569 = 0.03323 0.00978 0.00719 0.01160 AFIX 43 H6 2 0.501380 0.282692 0.247914 11.00000 -1.20000 AFIX 0 C7 1 0.295009 0.300970 0.236427 11.00000 0.04581 0.04870 = 0.03133 0.01101 0.01192 0.00890 C8 1 0.193779 0.322270 0.177021 11.00000 0.04081 0.04739 = 0.03504 0.01022 0.00599 0.00763 AFIX 43 H8 2 0.103214 0.330671 0.199496 11.00000 -1.20000 AFIX 0 C9 1 0.224184 0.331386 0.084743 11.00000 0.05322 0.06646 = 0.03697 0.00978 0.00307 -0.00048 AFIX 43 H9 2 0.152625 0.344182 0.043942 11.00000 -1.20000 AFIX 0 C10 1 0.323683 0.259778 0.394127 11.00000 0.03727 0.04120 = 0.02817 0.00532 0.01108 0.00634 C11 1 0.176674 0.213232 0.610244 11.00000 0.04047 0.04146 = 0.02972 0.00866 0.00850 0.00762 C12 1 0.107268 0.143960 0.732807 11.00000 0.05092 0.06454 = 0.03312 0.01873 0.01873 0.02508 AFIX 23 H12A 2 0.010381 0.151496 0.713319 11.00000 -1.20000 H12B 2 0.126416 0.170510 0.787114 11.00000 -1.20000 AFIX 0 C13 1 0.124020 0.076963 0.759084 11.00000 0.02837 0.06325 = 0.02966 0.01792 0.00902 0.01521 C14 1 0.070248 0.029919 0.704089 11.00000 0.02833 0.08141 = 0.02928 0.01063 -0.00767 0.00101 AFIX 43 H14 2 0.025082 0.039265 0.647551 11.00000 -1.20000 AFIX 0 C15 1 0.084296 -0.031504 0.734065 11.00000 0.03621 0.06897 = 0.03428 0.00666 -0.01375 -0.00675 AFIX 43 H15 2 0.045899 -0.064681 0.699138 11.00000 -1.20000 AFIX 0 C16 1 0.154454 -0.043390 0.814833 11.00000 0.03478 0.04792 = 0.02648 0.00569 -0.00512 -0.00133 AFIX 43 H16 2 0.164748 -0.085294 0.834475 11.00000 -1.20000 AFIX 0 C17 1 0.191780 0.061557 0.840438 11.00000 0.03057 0.04166 = 0.02837 0.01031 0.00691 0.00655 AFIX 43 H17 2 0.226842 0.094012 0.878286 11.00000 -1.20000 AFIX 0 C18 1 0.552377 0.022975 1.156499 11.00000 0.05849 0.05114 = 0.03637 -0.00755 -0.01498 0.00978 AFIX 137 H18A 2 0.499225 0.061670 1.151440 11.00000 -1.50000 H18B 2 0.636194 0.026014 1.118600 11.00000 -1.50000 H18C 2 0.578475 0.016134 1.221018 11.00000 -1.50000 AFIX 0 C19 1 0.338879 -0.049988 1.214936 11.00000 0.04898 0.10257 = 0.02597 0.01270 0.00457 0.01191 AFIX 137 H19A 2 0.395126 -0.051992 1.271128 11.00000 -1.50000 H19B 2 0.285851 -0.088610 1.208319 11.00000 -1.50000 H19C 2 0.274929 -0.014677 1.218954 11.00000 -1.50000 AFIX 0 CL1 3 0.193191 0.053377 1.069301 11.00000 0.04226 0.04802 = 0.03315 0.00045 0.01140 0.01293 CL2 3 0.175892 -0.101135 1.024963 11.00000 0.04251 0.04440 = 0.03121 0.00922 0.00247 -0.00642 CL3 3 0.479734 0.060877 0.944481 11.00000 0.03477 0.05396 = 0.03006 0.00159 0.00149 -0.01244 CL4 3 0.456127 -0.087049 0.892197 11.00000 0.03954 0.04399 = 0.02272 0.00088 0.00275 0.00956 N1 4 0.254119 0.289906 0.329643 11.00000 0.03446 0.05486 = 0.03193 0.01226 0.01157 0.01164 AFIX 43 H1 2 0.172964 0.304943 0.346064 11.00000 -1.20000 AFIX 0 N2 4 0.231164 0.255840 0.476217 11.00000 0.03262 0.03972 = 0.02620 0.00492 0.00882 0.00175 N3 4 0.273889 0.217413 0.532085 11.00000 0.03659 0.04006 = 0.03158 0.00798 0.01233 0.00353 N4 4 0.200291 0.160845 0.658483 11.00000 0.03901 0.05187 = 0.03092 0.01303 0.01311 0.01679 AFIX 43 H4 2 0.271648 0.137029 0.645008 11.00000 -1.20000 AFIX 0 N5 4 0.209323 0.002572 0.867278 11.00000 0.02541 0.04213 = 0.02193 0.00432 -0.00177 -0.00173 NA1 5 0.021041 0.322478 0.518751 11.00000 0.03601 0.04014 = 0.02979 0.00333 0.00719 0.00529 O1 6 0.437530 0.237672 0.391136 11.00000 0.03300 0.06447 = 0.03810 0.01710 0.00841 0.00850 O2 6 0.085069 0.249736 0.625926 11.00000 0.05396 0.04903 = 0.04157 0.01535 0.01899 0.02009 O3 6 0.542446 -0.095685 1.113990 11.00000 0.03801 0.04374 = 0.03394 -0.00142 -0.01337 0.00733 RU1 7 0.325471 -0.018072 0.986620 11.00000 0.02305 0.03632 = 0.01760 0.00262 0.00017 0.00268 S1 8 0.449419 -0.040314 1.117390 11.00000 0.03000 0.04710 = 0.01895 -0.00023 -0.00304 0.00576 PART 2 C3B 1 0.356043 0.385341 -0.085877 -21.00000 0.05299 0.19873 = 0.03224 0.02312 0.01039 0.00594 AFIX 137 H3BA 2 0.380224 0.389808 -0.151179 -21.00000 -1.50000 H3BB 2 0.406489 0.416441 -0.049618 -21.00000 -1.50000 H3BC 2 0.256122 0.391548 -0.078013 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C2A 1 0.296718 0.305412 -0.116157 21.00000 0.10848 0.20948 = 0.03754 0.00172 0.00321 -0.01958 AFIX 137 H2AA 2 0.348964 0.271644 -0.145354 21.00000 -1.50000 H2AB 2 0.266934 0.335198 -0.163322 21.00000 -1.50000 H2AC 2 0.215185 0.288228 -0.084934 21.00000 -1.50000 AFIX 0 C3A 1 0.370176 0.422671 -0.058634 21.00000 0.05299 0.19873 = 0.03224 0.02312 0.01039 0.00594 AFIX 137 H3AA 2 0.404429 0.435045 -0.119553 21.00000 -1.50000 H3AB 2 0.423211 0.444330 -0.010772 21.00000 -1.50000 H3AC 2 0.271952 0.433666 -0.053188 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C2B 1 0.360376 0.262790 -0.095438 -21.00000 0.10848 0.20948 = 0.03754 0.00172 0.00321 -0.01958 AFIX 137 H2BA 2 0.411088 0.230168 -0.062430 -21.00000 -1.50000 H2BB 2 0.387566 0.262562 -0.160551 -21.00000 -1.50000 H2BC 2 0.260564 0.255061 -0.090452 -21.00000 -1.50000 AFIX 0 C1B 1 0.393312 0.323791 -0.054672 -21.00000 0.05891 0.19464 = 0.02336 0.01194 0.00559 0.00190 AFIX 13 H1B 2 0.496930 0.324653 -0.054786 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C1A 1 0.390496 0.339015 -0.044494 21.00000 0.05891 0.19464 = 0.02336 0.01194 0.00559 0.00190 AFIX 13 H1A 2 0.489328 0.327676 -0.056662 21.00000 -1.20000 AFIX 0 HKLF 4 REM vajs_1 in Pna21 #33 REM R1 = 0.0415 for 4382 Fo > 4sig(Fo) and 0.0455 for all 4707 data REM 323 parameters refined using 19 restraints END WGHT 0.0695 0.0000 REM Highest difference peak 0.909, deepest hole -0.462, 1-sigma level 0.115 Q1 1 0.6714 0.3857 0.3619 11.00000 0.05 0.91 Q2 1 0.3193 0.5490 -0.0750 11.00000 0.05 0.76 Q3 1 0.3284 -0.0497 0.9827 11.00000 0.05 0.73 Q4 1 0.5213 0.0213 0.9486 11.00000 0.05 0.69 Q5 1 0.3592 0.0207 1.0205 11.00000 0.05 0.59 Q6 1 0.1798 0.0488 0.5469 11.00000 0.05 0.55 Q7 1 0.4334 -0.0185 0.9817 11.00000 0.05 0.53 Q8 1 0.2357 -0.0203 1.0023 11.00000 0.05 0.50 Q9 1 0.1745 0.1135 0.6165 11.00000 0.05 0.48 Q10 1 0.3595 0.4959 -0.0727 11.00000 0.05 0.46 Q11 1 0.1453 0.0311 1.0399 11.00000 0.05 0.45 Q12 1 0.3842 -0.1222 0.9042 11.00000 0.05 0.44 Q13 1 0.1075 0.1530 0.3977 11.00000 0.05 0.43 Q14 1 0.2878 -0.1037 1.0176 11.00000 0.05 0.43 Q15 1 0.2054 -0.1311 0.9953 11.00000 0.05 0.41 Q16 1 0.1467 -0.0123 0.8402 11.00000 0.05 0.41 Q17 1 0.5639 0.0573 0.9552 11.00000 0.05 0.40 Q18 1 0.3806 0.0235 0.9573 11.00000 0.05 0.39 Q19 1 0.3468 0.0832 0.9857 11.00000 0.05 0.39 Q20 1 0.3501 -0.0906 0.9410 11.00000 0.05 0.38 ; _shelx_res_checksum 78553 _shelx_hkl_file ; 0 0 2 395729. 2012.07 1 0 0 3 12.6383 75.2219 1 0 0 4 28669.2 757.608 1 0 0 5 108.601 101.031 1 0 0 6 9117.24 527.733 1 0 0 7-89.7689 126.946 1 0 0 8 74975.6 4122.92 2 0 0 9 337.059 487.762 2 0 0 10 28066.1 870.845 4 0 0 10 19668.8 2314.77 2 0 0 11-160.585 138.647 5 0 0 11-116.938 110.669 4 0 0 11 231.565 548.936 2 0 0 12 12143.2 686.475 5 0 0 12 11822.6 618.570 4 0 0 13 66.1073 142.191 5 0 0 13-100.154 124.657 4 0 0 14 6234.26 485.131 5 0 0 14 6069.77 457.737 4 0 0 15-23.0601 120.074 5 0 0 15-168.153 138.067 4 0 0 16 3796.22 327.615 5 0 0 17-171.425 97.7847 5 0 1 1 87908.0 872.836 1 0 -1 1 87792.8 910.781 3 0 1 2 159.615 74.3205 1 0 -1 2 6.83408 79.0876 3 0 -1 3 3410.33 224.022 1 0 1 3 2956.80 245.606 1 0 -1 4 222.367 109.682 1 0 1 4 48.8630 89.2882 1 0 -1 5 6527.84 389.415 1 0 1 5 6291.29 428.745 1 0 -1 6 54.2523 80.4927 1 0 1 6-37.9679 114.770 1 0 1 7 88632.4 1912.83 1 0 -1 7 89052.5 1656.90 1 0 -1 8-73.9917 543.093 2 0 1 8-477.658 581.060 2 0 -1 9 70636.8 4661.48 2 0 1 9 53382.8 3421.15 2 0 -1 10-149.005 147.523 4 0 1 10-106.367 132.183 4 0 1 10-298.361 511.225 2 0 -1 10 79.8637 633.241 2 0 -1 11 2647.18 292.757 4 0 1 11 2369.66 290.007 4 0 -1 11 2224.03 306.575 5 0 1 11 2435.26 813.895 2 0 -1 11 1674.72 891.164 2 0 -1 12-77.2492 128.728 5 0 1 12-143.621 155.180 5 0 1 12 41.8846 107.555 4 0 -1 12 73.5076 137.090 4 0 -1 12 364.184 560.723 2 0 1 13 5889.99 505.690 5 0 1 13 5829.37 456.322 4 0 -1 13 5779.93 441.816 4 0 -1 13 5777.65 484.011 5 0 -1 14 51.9052 122.943 5 0 -1 14 165.963 152.218 4 0 1 14-126.538 124.945 4 0 1 14-257.874 176.702 5 0 -1 15 3673.50 349.620 5 0 1 15 3313.49 328.500 4 0 1 15 3866.68 371.808 5 0 -1 16-31.3917 96.8861 5 0 1 16-62.3408 88.5034 5 0 -1 17 283.313 101.975 5 0 1 17 202.210 88.0611 5 0 2 0 243086. 2372.82 1 0 2 1-50.0386 79.9979 1 0 -2 1 77.3005 61.0469 3 0 2 2 59377.5 1067.90 1 0 -2 2 62582.1 1095.42 3 0 -2 3-61.8431 104.519 3 0 2 3-43.2077 99.1600 1 0 2 4 73456.5 1424.15 1 0 2 5 65.7320 120.912 1 0 -2 5 73.7130 79.7570 1 0 -2 6 45631.9 1074.73 1 0 2 6 44100.3 1327.51 1 0 2 7-81.0601 148.831 1 0 2 8 55972.6 3262.97 2 0 -2 8 67823.9 3980.25 2 0 2 9-482.806 527.404 2 0 -2 9 55.4440 526.584 2 0 2 10 19153.4 2097.27 2 0 -2 10 21447.1 2523.13 2 0 -2 10 21131.3 826.615 5 0 2 10 19810.5 744.036 4 0 -2 10 20020.4 738.991 4 0 -2 11-93.3451 613.552 2 0 -2 11 79.0336 110.838 5 0 2 11 743.358 309.715 2 0 -2 11-18.6584 107.689 4 0 2 11 41.8867 120.215 4 0 2 12 13623.8 681.593 4 0 2 12 12464.6 1798.96 2 0 -2 12 16343.6 2298.82 2 0 -2 12 14433.0 718.881 5 0 -2 12 13464.7 669.374 4 0 -2 13 35.6711 136.283 4 0 -2 13-137.751 136.800 5 0 2 13-234.523 190.175 5 0 2 13-60.2792 147.862 4 0 -2 14 22612.5 880.676 5 0 2 14 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12-18.9637 143.878 4 0 3 13 6417.83 534.845 5 0 3 13 7326.01 514.623 4 0 -3 13 6751.31 486.875 4 0 -3 13 7301.83 506.222 5 0 3 14-114.891 134.390 4 0 3 14-205.972 159.313 5 0 -3 14 45.6834 102.739 5 0 3 15 3534.24 344.652 4 0 3 15 3786.02 371.845 5 0 -3 15 4050.39 356.768 5 0 3 16-121.620 114.527 4 0 3 16-155.145 124.306 5 0 -3 16-160.487 110.850 5 0 -3 17 1915.40 197.362 5 0 3 17 1697.76 200.985 5 0 4 -1 155.081 147.672 1 0 4 0 269699. 2937.93 1 0 4 1 5.48883 87.6004 2 0 -4 1-40.7952 98.2900 3 0 4 1 78.5035 153.589 1 0 4 2 37034.4 1234.10 1 0 -4 2 34729.3 956.103 3 0 -4 3-31.5634 106.985 3 0 4 3 1.14997 135.913 1 0 -4 4 21081.1 916.331 3 0 4 4 21648.4 995.602 1 0 4 5-182.793 180.247 1 0 -4 5-68.7008 161.497 3 0 4 6 55721.9 1934.07 1 0 -4 6 63762.2 1325.58 1 0 4 7 166.310 323.799 2 0 4 7 54.1515 161.273 1 0 -4 7 12.6329 325.389 2 0 4 8 82755.5 3841.78 2 0 -4 8 92873.6 4094.38 2 0 4 9 253.189 472.527 2 0 -4 9 322.380 479.212 2 0 -4 10 32020.4 977.785 5 0 4 10 28818.1 945.973 4 0 -4 10 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44724.2 2627.47 2 0 -5 8-326.270 368.571 2 0 5 8 331.845 316.307 1 0 5 8-438.156 372.091 2 0 -5 9 78441.6 3872.95 2 0 5 9 72729.2 3785.78 2 0 -5 10 147.104 146.297 4 0 5 10-491.237 619.408 2 0 -5 10-28.2791 83.6077 5 0 5 10 72.5301 110.011 4 0 -5 10 233.491 479.928 2 0 5 11 10616.1 603.141 4 0 -5 11 12545.5 1708.12 2 0 5 11 9141.48 1468.21 2 0 -5 11 10782.7 598.231 5 0 -5 12 196.421 126.360 5 0 5 12-124.107 135.759 4 0 5 12 736.132 481.076 2 0 -5 12 299.219 374.939 2 0 5 13 33657.4 1120.74 4 0 -5 13 34984.8 1091.26 5 0 -5 14-34.5156 110.394 5 0 5 14-147.579 147.074 4 0 5 14 121.961 152.820 5 0 -5 15 16308.8 690.065 5 0 5 15 15819.0 729.874 4 0 5 15 15262.9 747.590 5 0 5 16 142.058 119.609 4 0 5 16 71.0824 128.514 5 0 5 17 5524.17 356.700 5 0 6 -10 16420.4 644.790 9 0 6 -1-46.1725 247.165 1 0 6 0 1884.77 325.092 1 0 6 1 99.8685 189.216 1 0 6 2 41151.5 1106.56 2 0 -6 2 40532.8 1234.83 3 0 -6 2 42281.7 1159.55 2 0 6 3 34.9857 185.881 2 0 -6 3 178.947 216.547 2 0 6 3-149.898 278.445 1 0 -6 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168.953 4 0 -7 13 11774.1 636.682 5 0 7 13 11284.3 659.150 4 0 7 14 234.154 178.696 4 0 -7 14-205.269 135.007 5 0 7 15 20262.3 825.830 4 0 7 15 18775.8 846.326 5 0 -7 15 18425.3 724.480 5 0 7 16 119.260 131.882 5 0 7 16 163.167 128.797 4 0 8 -10 25921.3 878.195 9 0 8 -9-107.302 102.458 9 0 8 -1 23.4508 202.751 1 0 8 0 20823.9 1126.18 1 0 -8 1-125.761 186.345 3 0 8 1 208.068 184.467 1 0 8 2 23987.0 1240.48 1 0 -8 2 22401.8 1109.91 3 0 -8 3 72.5191 138.368 3 0 8 3 35.1518 126.607 2 0 -8 3-219.991 156.452 2 0 8 3-107.366 217.949 1 0 -8 4 14994.6 1002.96 2 0 8 4 14282.3 1077.13 1 0 -8 4 14484.3 919.206 3 0 8 4 13899.5 976.350 2 0 8 5-92.5574 210.502 1 0 8 5 373.837 262.224 2 0 -8 5-27.5406 165.055 3 0 -8 5-208.824 269.904 2 0 8 6 33412.3 1826.84 1 0 -8 6 38067.8 1673.54 3 0 8 6 39737.3 2105.94 2 0 -8 6 35197.3 1934.49 2 0 8 7-373.542 316.368 2 0 -8 7-204.182 245.176 2 0 -8 7-87.0605 170.379 3 0 8 7-80.6632 221.478 1 0 -8 8 52014.7 2811.48 2 0 8 8 53464.8 2920.23 2 0 8 8 49514.1 2268.59 1 0 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6-605.802 312.261 2 0 -9 7 59159.7 2773.14 2 0 -9 7 59504.1 2312.74 3 0 9 8 55.4480 122.524 4 0 9 8 78.4650 189.383 1 0 -9 8-93.4989 83.6138 5 0 -9 8 326.724 362.267 2 0 -9 9 37176.6 2552.35 2 0 -9 9 33950.6 1031.63 5 0 9 9 35573.8 1146.34 4 0 9 9 34312.4 2022.47 1 0 9 10-214.323 118.285 4 0 -9 10 19.1053 105.629 5 0 -9 11 3895.58 366.939 5 0 9 11 3800.98 415.791 4 0 -9 12 19.1869 102.046 5 0 9 12 165.747 138.327 4 0 -9 13 16355.0 738.553 5 0 9 13 17828.6 857.856 4 0 9 14-129.917 182.072 4 0 9 15 26675.0 968.603 4 0 9 15 25023.5 984.625 5 0 9 16 10.1788 96.7990 5 0 9 16-73.5062 125.908 4 0 10 -10 10072.5 573.486 9 0 10 -9 203.215 127.655 9 0 10 -8 27163.5 897.156 9 0 10 0 163.616 185.014 1 0 10 1 80.5300 183.256 1 0 -10 1-40.7072 187.034 3 0 -10 2 19233.6 1252.37 3 0 10 2 14889.0 1124.82 1 0 10 3 205.523 252.187 1 0 -10 3 27.6364 201.783 3 0 -10 4 17835.6 1168.41 3 0 10 4 16661.1 1247.75 1 0 -10 5 68.1453 193.757 3 0 10 5-63.8428 200.960 1 0 -10 6 43968.3 1942.04 3 0 10 6 35251.2 1973.11 1 0 -10 7 94.0228 193.190 3 0 10 7 34.7967 190.398 1 0 -10 8 25821.7 896.648 5 0 10 8 24466.6 1726.15 1 0 10 8 27710.2 1049.29 9 0 -10 9-103.483 99.7261 5 0 10 9-72.3771 133.656 4 0 10 9 8.92796 160.132 1 0 -10 10 9310.70 573.194 5 0 10 10 11513.4 704.275 4 0 10 11 51.4770 140.435 4 0 -10 11-78.6849 139.260 5 0 10 12 1998.69 364.257 4 0 10 13-151.305 157.929 4 0 10 14 765.353 220.960 4 0 10 15-191.750 160.211 5 0 10 15 278.066 160.340 4 0 10 16 1635.36 187.173 5 0 10 16 1952.28 222.910 4 0 11 -10-38.5631 105.499 9 0 11 -9 21346.6 842.787 9 0 11 -8 151.281 123.152 9 0 11 0 28.0052 179.744 1 0 11 1 93251.5 2813.98 1 0 -11 1 95870.6 2683.74 3 0 -11 2-15.1689 191.020 3 0 11 2 368.649 256.570 1 0 11 3 80670.5 2751.86 1 0 -11 3 90163.5 2856.73 3 0 11 4-34.3335 219.031 1 0 -11 4-291.292 260.435 3 0 11 5 34859.1 1907.16 1 0 -11 5 35796.9 1812.98 3 0 11 6 146.880 281.805 1 0 -11 6-124.042 183.530 3 0 -11 7 24378.3 1605.53 3 0 11 7 25364.5 1055.27 9 0 11 8 75.2175 138.732 9 0 11 8-334.643 261.842 1 0 11 9 14236.3 1470.62 1 0 11 9 17990.6 909.837 4 0 11 10-314.723 175.904 4 0 11 11 6686.91 579.623 4 0 11 12-105.922 172.514 4 0 11 13 5163.02 506.204 4 0 11 14-168.044 180.326 4 0 11 15 6190.79 426.063 5 0 11 15 7370.23 463.363 4 0 11 16-193.336 103.643 4 0 12 -10 10246.2 620.638 9 0 12 -9 27.0065 129.931 9 0 12 -8 17985.3 796.860 9 0 12 -7 15.8250 96.3357 9 0 12 0 8454.61 917.271 1 0 -12 1 39.7017 169.320 3 0 12 1 689.323 539.181 1 0 -12 2 36740.5 1819.55 3 0 12 2 33151.1 1849.36 1 0 -12 3-62.9044 185.125 3 0 12 3 130.732 223.821 1 0 -12 4 7432.00 885.340 3 0 12 4 6264.25 885.692 1 0 12 5 52.9225 181.816 1 0 -12 5-182.163 234.801 3 0 12 6 4219.00 759.628 1 0 -12 6 4560.11 698.927 3 0 12 6 5761.19 529.618 9 0 12 7-85.6317 268.661 1 0 -12 7 464.154 295.441 3 0 12 7-176.693 155.391 9 0 12 8 24826.1 1134.12 9 0 12 8 19459.8 1644.01 1 0 12 9-373.060 265.807 1 0 12 9-175.494 194.588 4 0 12 10 12057.3 815.930 4 0 12 11 207.918 188.376 4 0 12 12 1671.47 316.628 4 0 12 13 181.903 160.121 4 0 12 14 702.584 181.698 4 0 12 15-93.8820 123.904 5 0 12 15-76.3982 107.969 4 0 13 -10 248.367 147.324 9 0 13 -9 17994.2 843.062 9 0 13 -8-65.5818 127.716 9 0 13 -7 14361.1 757.585 9 0 13 -6 143.679 118.187 9 0 -13 0-9.32884 201.770 3 0 13 1 162467. 4150.41 1 0 -13 1 167639. 3845.20 3 0 13 2 108.841 267.754 1 0 -13 2 210.570 204.287 3 0 -13 3 82945.8 2907.88 3 0 13 3 64283.4 2754.64 1 0 13 4-31.0707 365.104 1 0 -13 4-181.067 301.160 3 0 13 5 13582.0 736.964 9 0 13 5 12550.3 1260.36 1 0 -13 6-54.6409 174.538 3 0 13 6-5.39548 240.915 1 0 13 6-191.316 154.825 9 0 13 7 12947.5 793.072 9 0 13 7 13650.0 1473.73 1 0 13 8-245.242 235.453 1 0 13 8-5.45022 185.938 9 0 13 9 18370.1 950.582 4 0 13 10 67.2680 184.313 4 0 13 11 9484.61 674.524 4 0 13 12-391.519 216.691 4 0 13 13 5504.72 475.642 4 0 13 14-166.428 140.633 4 0 13 15 1853.09 202.497 5 0 13 15 2139.73 215.023 4 0 14 -10 6216.53 477.439 9 0 14 -9-0.37852 109.538 9 0 14 -8 6342.94 510.872 9 0 14 -7-155.026 142.933 9 0 14 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150.250 9 2 20 -9 496.998 142.423 9 2 20 -8 1806.76 253.148 9 2 20 -7 781.495 182.227 9 2 20 -6 4455.19 411.912 9 2 -20 -5 2993.44 293.626 8 2 20 -5 2945.70 346.719 9 2 20 -4 1805.33 305.267 9 -2 20 -3 7146.56 520.100 9 2 20 -3 6480.70 525.293 9 -2 20 -2 95.8085 133.105 9 2 20 -2 50.5506 149.502 9 -2 20 -1 6816.26 540.316 9 2 20 -1 7484.35 578.611 9 -2 20 0 68.8490 136.285 9 2 20 0 274.219 194.424 9 2 20 1 6776.91 561.896 9 -2 20 1 7091.41 559.301 9 -2 20 2 477.883 194.017 9 2 20 2 347.306 191.703 9 2 20 3 7452.81 572.897 9 -2 20 3 7755.38 597.268 9 2 20 4 1057.06 233.465 9 -2 20 4 1310.00 280.399 9 2 20 5 4234.62 425.473 9 -2 20 5 4013.67 437.943 9 2 20 6 3506.34 378.109 9 -2 20 6 4047.12 442.808 9 -2 20 7 844.753 193.467 4 2 20 7 680.735 176.302 9 -2 20 8 1651.90 222.108 4 2 20 8 1534.53 244.062 4 -2 20 9 315.841 111.752 4 2 20 9 386.278 142.690 4 2 20 10 1279.37 188.839 4 2 20 11 1691.74 188.318 4 2 21 -10 1762.92 175.329 9 2 21 -9 2017.93 228.330 9 2 21 -8 2487.67 275.035 9 2 21 -7 2007.28 263.768 9 2 21 -6 2710.18 322.731 9 2 -21 -5 2607.82 265.349 8 2 21 -5 2781.99 339.515 9 2 21 -4 1317.75 260.438 9 -2 21 -3 3248.17 346.132 9 2 21 -3 3347.29 390.284 9 -2 21 -2 1213.74 231.495 9 2 21 -2 1357.07 262.575 9 2 21 -1 11623.5 700.331 9 -2 21 -1 10778.4 647.812 9 -2 21 0 774.619 229.220 9 2 21 0 666.597 235.514 9 2 21 1 11371.0 697.298 9 -2 21 1 10689.3 690.396 9 -2 21 2 1294.98 269.498 9 2 21 2 1395.80 268.889 9 2 21 3 3113.00 387.184 9 -2 21 3 3051.18 376.679 9 -2 21 4 1925.39 307.218 9 2 21 4 1642.31 278.614 9 -2 21 5 2538.04 350.124 9 2 21 5 2569.29 332.499 9 -2 21 6 2292.19 269.620 4 2 21 6 2608.44 315.479 9 2 21 7 2030.51 256.564 9 -2 21 7 2534.05 270.470 4 2 21 8 2347.30 267.415 4 2 21 9 2333.26 242.693 4 2 21 10 1991.02 200.364 4 2 22 -9 1184.16 156.957 9 2 22 -8 4663.28 329.656 9 2 22 -7 2130.16 243.974 9 2 22 -6 1546.33 235.881 9 2 22 -5 3285.99 343.086 9 2 -22 -4 418.936 140.467 8 2 22 -4 308.185 118.204 9 -2 22 -3 2281.41 277.563 9 2 22 -3 2177.91 323.434 9 -2 22 -2 2311.14 300.972 9 2 22 -2 1893.40 298.667 9 -2 22 -1 3400.82 364.084 9 2 22 -1 3814.33 409.864 9 -2 22 0 4108.28 410.450 9 2 22 0 4279.99 444.381 9 2 22 1 3629.60 410.323 9 -2 22 1 3910.14 397.571 9 -2 22 2 2177.21 309.654 9 2 22 2 2038.54 318.064 9 -2 22 3 2894.02 356.426 9 2 22 3 2097.12 312.649 9 -2 22 4 573.427 170.229 9 2 22 4 506.500 164.646 9 -2 22 5 3392.38 371.273 9 2 22 5 3443.07 358.498 9 2 22 6 1332.75 227.131 9 2 22 7 1815.96 223.751 4 2 22 8 6008.26 375.239 4 2 22 9 1227.45 162.294 4 2 23 -8 969.645 133.333 9 2 23 -7-11.6825 78.0391 9 2 23 -6-267.239 118.508 9 2 23 -5 947.880 187.716 9 2 -23 -4 1514.13 181.206 8 2 23 -4 1212.78 222.699 9 2 23 -3 1406.01 242.816 9 -2 23 -2 656.347 154.059 9 2 23 -2 509.859 176.397 9 -2 23 -1 284.277 139.441 9 2 23 -1 279.820 174.814 9 -2 23 0 126.984 125.530 9 2 23 0 256.463 146.801 9 2 23 1 235.116 147.783 9 -2 23 1 264.106 123.645 9 2 23 2 580.644 166.696 9 -2 23 2 492.278 167.708 9 -2 23 3 1061.95 210.107 9 2 23 3 972.502 198.068 9 -2 23 4 1131.01 222.998 9 2 23 4 1252.26 220.495 9 2 23 5 798.875 181.197 9 2 23 6 438.027 140.967 9 2 23 7 216.237 109.332 4 2 23 8 1018.14 157.438 4 2 24 -6 335.488 103.058 9 2 24 -5 3439.90 287.530 9 2 24 -4 280.198 113.002 9 2 -24 -3 3998.35 275.801 8 2 24 -3 3735.23 347.712 9 -2 24 -2 1378.66 195.499 9 2 24 -2 1456.46 230.915 9 -2 24 -1 831.493 163.198 9 2 24 -1 1142.18 208.653 9 -2 24 0 1574.38 217.154 9 2 24 0 1944.48 265.921 9 2 24 1 634.779 182.177 9 -2 24 1 612.272 161.818 9 2 24 2 1721.87 253.561 9 -2 24 2 1620.08 237.868 9 2 24 3 3216.16 318.042 9 -2 24 3 2964.77 312.029 9 2 24 4 331.025 138.109 9 2 24 5 3324.06 283.943 9 2 24 6 492.040 121.542 4 2 24 7 1292.64 147.994 4 2 25 -5 1113.70 155.634 9 2 25 -4 22.4985 75.4206 9 2 25 -3 53.4055 81.8011 9 2 -25 -2 1323.63 156.533 8 2 25 -2 1053.97 187.789 9 -2 25 -1-0.52804 69.3157 9 2 25 -1 233.780 125.857 9 2 25 0 1886.94 245.463 9 -2 25 0 1394.94 173.262 9 2 25 1 219.535 109.558 9 -2 25 1 58.8058 77.8932 9 -2 25 2 1313.04 181.303 9 2 25 2 988.986 174.954 9 2 25 3-8.44462 85.3008 9 2 25 4-70.5493 73.6783 9 2 25 5 986.573 139.407 4 2 26 -2 1434.32 179.348 9 2 26 -1 1723.19 192.070 9 2 26 0 1641.36 184.211 9 2 26 1 1179.86 164.383 9 2 26 2 1395.45 168.900 9 3 0 -16 198.715 115.591 9 3 0 -15-72.0908 112.422 9 3 0 -11 96.4983 140.055 8 3 0 -10 9.60099 120.628 8 -3 0 -1 110.570 83.1210 3 -3 0 0 92.4787 130.208 3 -3 0 1 118.708 112.710 3 -3 0 2 42.8115 121.070 3 -3 0 3 422.999 216.070 1 -3 0 3 133.385 120.735 3 -3 0 4 29.1909 145.928 3 -3 0 4-108.427 169.832 1 -3 0 5 219.444 223.465 1 -3 0 6 893.001 317.793 1 -3 0 7 394.133 288.788 1 -3 0 8-338.723 229.275 1 -3 0 9 165.492 237.222 1 -3 0 10 249.021 173.013 4 3 0 10 610.743 201.485 4 -3 0 11 99.0246 113.181 4 3 0 11 77.8792 110.873 4 3 0 11 0.37825 108.165 5 -3 0 12 124.298 138.854 4 3 0 12 467.427 227.805 4 3 0 12-46.2796 196.432 5 3 0 13-117.565 131.178 4 3 0 13-71.7867 161.856 5 3 0 14-45.1044 114.333 5 3 0 14-138.078 114.251 4 3 0 15-33.9367 123.741 5 3 0 16 161.830 139.241 5 3 0 17-17.7172 80.5407 5 3 -1 -16 20153.9 629.297 9 3 1 -16 20114.8 628.912 9 3 1 -15 818.925 160.922 9 3 -1 -11 2064.26 259.804 8 3 -1 -10 54654.7 1234.67 8 3 1 -10 54674.2 1243.60 8 -3 1 -3 3407.55 276.542 1 -3 1 -2 1608.08 217.246 1 -3 1 -2 1640.86 166.074 3 -3 -1 -1 12350.5 609.145 3 -3 1 -1 12375.6 416.897 3 -3 1 0 95484.7 1339.95 3 -3 -1 0 94851.1 1711.71 3 -3 -1 1 12462.1 665.924 3 -3 1 1 11369.3 709.434 1 -3 1 1 11882.9 562.589 3 -3 -1 2 4094.76 430.786 3 -3 1 2 3964.43 469.824 1 -3 1 2 3939.87 387.838 3 -3 1 3 1025.95 297.394 1 -3 -1 3 1405.76 289.454 3 -3 1 4 143922. 2970.13 1 -3 -1 4 147158. 2865.16 3 -3 -1 5 27411.3 1391.97 1 -3 1 5 25999.8 1346.20 1 -3 -1 5 27166.6 1348.79 3 -3 1 6 77319.3 2382.00 1 -3 -1 6 79785.3 2437.77 1 -3 -1 7 1517.06 389.228 1 -3 1 7 2224.72 456.602 1 -3 -1 8 54398.9 2180.37 1 -3 1 8 53909.5 2181.64 1 -3 -1 9 7089.34 847.257 1 -3 1 9 6598.82 792.636 1 -3 -1 10 52984.9 1220.27 4 3 -1 10 54486.4 1255.29 4 3 1 10 53615.6 1263.76 4 -3 1 10 57434.7 2403.06 1 -3 1 10 51487.2 1203.28 4 3 -1 10 56406.2 1438.57 5 3 -1 11 1169.66 242.014 5 -3 -1 11 1328.47 237.228 4 -3 1 11 1276.14 224.981 4 3 -1 11 1468.89 229.259 4 3 1 11 1351.20 218.036 4 -3 1 12 30928.6 991.305 4 3 1 12 31882.6 1015.14 4 3 -1 12 32800.1 1025.70 4 3 -1 12 32652.7 1137.50 5 3 1 12 30900.8 1139.56 5 3 1 13 5028.64 421.337 4 3 -1 13 5206.77 409.779 4 3 1 13 4970.50 462.678 5 3 -1 13 4824.81 452.438 5 -3 1 13 5242.95 424.439 4 3 1 14 28766.5 940.930 4 3 -1 14 28531.7 1013.45 5 3 1 14 27570.3 1004.52 5 3 -1 15 676.683 174.475 5 3 1 15 549.670 184.945 5 3 -1 16 18928.3 676.639 5 3 1 16 18183.8 677.352 5 3 -1 17 1833.09 192.240 5 3 1 17 1288.43 170.783 5 3 2 -16 650.413 141.518 9 3 -2 -16 268.109 103.481 9 3 2 -15 5292.45 360.908 9 3 2 -14 748.802 186.480 9 3 -2 -11 7604.92 468.730 8 3 -2 -10 392.780 110.378 8 3 2 -9 34278.5 953.708 8 -3 2 -3 17290.2 564.418 1 -3 2 -2 4228.42 337.602 1 -3 2 -1 12122.0 632.407 1 -3 2 0 7577.14 554.071 1 -3 -2 0 7391.30 540.091 3 -3 2 1 9961.21 667.920 1 -3 -2 1 10810.4 663.912 3 -3 -2 2 3808.56 433.035 3 -3 2 2 4248.98 480.403 1 -3 2 3 15482.2 926.455 1 -3 -2 3 15991.2 924.597 3 -3 2 4 9543.86 781.285 1 -3 -2 4 8965.07 766.173 3 -3 2 5 6967.48 708.293 1 -3 -2 5 6854.72 710.640 3 -3 2 6 687.169 306.156 1 -3 -2 6 794.308 287.678 1 -3 2 7 25384.4 1480.13 1 -3 -2 7 27185.2 1525.25 1 -3 2 8 3148.02 555.373 1 -3 -2 8 4859.45 676.203 1 -3 -2 9 35989.5 1842.06 1 -3 2 9 33508.3 1805.94 1 3 -2 9 33620.4 1063.83 5 -3 -2 10 152.495 134.753 4 3 -2 10 772.330 209.753 4 -3 2 10 166.436 115.905 4 3 2 10 215.613 106.069 4 -3 2 10 790.720 308.763 1 3 -2 10 808.529 219.241 5 -3 2 11 6098.05 428.928 4 3 2 11 5745.60 428.949 4 3 -2 11 6327.80 517.291 5 3 -2 11 6191.48 435.657 4 3 -2 12 1259.52 238.994 4 -3 2 12 976.496 196.909 4 3 2 12 790.271 197.119 4 3 -2 12 942.390 214.838 5 3 2 13 10308.6 581.675 4 3 -2 13 10212.5 578.211 4 -3 2 13 11122.8 601.200 4 3 -2 13 9931.62 617.496 5 3 2 13 9348.21 634.105 5 3 2 14 273.666 134.137 4 3 2 14-103.941 144.786 5 3 -2 14-67.8107 118.703 5 3 2 15 5639.46 398.171 4 3 -2 15 5839.40 423.317 5 3 2 15 5425.14 429.419 5 3 2 16 535.272 139.999 5 3 -2 16 328.766 139.408 5 3 -2 17 1479.39 175.210 5 3 2 17 1420.27 178.929 5 3 3 -16 7689.40 396.480 9 3 -3 -16 7115.23 382.466 9 3 3 -15 166.062 99.6910 9 3 3 -14 6506.45 430.192 9 3 -3 -11 7271.37 462.822 8 3 -3 -10 19951.8 752.323 8 3 3 -9 1314.47 204.366 8 -3 3 -3 482.917 97.1078 1 -3 3 -2 74184.1 1399.98 1 -3 3 -1 8439.29 548.563 1 -3 3 0 58205.4 1516.64 1 -3 -3 0 59082.8 1590.43 3 -3 -3 1 7590.03 605.106 3 -3 3 1 7386.42 596.553 1 -3 -3 2 72693.6 1927.81 3 -3 3 2 75099.2 1927.32 1 -3 -3 3 357.674 230.174 3 -3 3 3 178.250 188.524 1 -3 3 4 136656. 2890.21 1 -3 -3 4 128192. 2848.70 3 -3 3 5 7464.48 741.152 1 -3 -3 5 8371.78 787.770 3 -3 3 6 51527.5 1985.49 1 -3 -3 6 54587.7 2078.39 1 -3 -3 6 52580.1 2120.45 3 -3 -3 7 9056.02 870.558 1 -3 3 7 8562.73 849.020 1 -3 -3 8 54809.9 2243.72 1 -3 3 8 50127.4 2155.62 1 3 -3 9 1334.37 226.587 5 -3 -3 9 1330.61 391.404 1 -3 3 9 1158.03 343.434 1 3 -3 10 22435.2 832.719 4 -3 3 10 21369.1 780.040 4 3 3 10 21435.4 825.006 4 3 -3 10 23054.4 914.130 5 3 3 11 6469.56 471.347 4 3 -3 11 5964.86 484.640 5 3 -3 11 6719.09 457.302 4 -3 3 11 6783.29 457.955 4 3 -3 12 18930.9 783.416 4 -3 3 12 18757.9 770.309 4 3 3 12 18056.4 783.203 4 3 -3 12 18224.2 826.865 5 -3 3 13 4240.92 384.663 4 3 3 13 3484.10 397.434 5 3 3 13 3522.79 355.715 4 3 -3 13 3622.51 378.031 5 -3 3 14 7055.36 478.276 4 3 3 14 6657.54 468.238 4 3 -3 14 7104.54 496.260 5 3 3 14 6869.14 519.333 5 3 3 15 314.603 137.895 4 3 -3 15 87.4311 106.835 5 3 3 15 305.626 154.313 5 3 -3 16 5869.95 373.505 5 3 3 16 5944.71 397.645 5 3 3 17 906.191 147.762 5 3 -3 17 984.906 139.525 5 3 4 -16 286.961 106.546 9 3 4 -15 3252.82 292.024 9 3 4 -14 400.221 131.016 9 3 4 -13 11888.7 603.727 9 3 -4 -10 1740.86 228.097 8 3 -4 -9 24612.4 820.755 8 -3 4 -3 7548.05 462.428 1 -3 4 -2 8904.12 516.845 1 -3 4 -1 55344.5 1382.14 1 -3 -4 0 10913.3 766.042 3 -3 4 0 11050.3 697.513 1 -3 4 1 59484.6 1669.11 1 -3 -4 1 58394.8 1755.58 3 -3 4 2 9020.10 721.719 1 -3 -4 2 9340.59 725.828 3 -3 -4 3 15292.8 986.632 3 -3 4 3 14812.2 950.634 1 -3 -4 4 36853.2 1593.22 3 -3 4 4 35859.3 1503.42 1 -3 -4 5 28437.0 1469.67 3 -3 4 5 28071.0 1429.32 1 -3 -4 6 6609.38 761.055 3 -3 4 6 5754.26 702.507 1 -3 -4 7 5998.72 776.645 1 -3 -4 7 5058.20 733.610 3 -3 4 7 4677.55 628.307 1 -3 -4 8 2547.86 510.513 1 -3 4 8 2620.65 544.526 1 -3 4 9 24520.0 1607.98 1 3 4 9 23372.5 840.827 4 -3 -4 9 26660.7 1640.03 1 3 -4 9 26197.1 918.077 5 -3 4 10 1776.21 451.539 1 -3 4 10 1327.37 203.086 4 3 4 10 1546.50 238.289 4 3 -4 10 1531.56 212.114 4 3 -4 10 1841.02 274.416 5 3 4 11 2236.32 302.166 4 -3 4 11 2042.48 280.813 4 3 -4 11 2382.88 305.560 5 3 -4 12 5618.85 461.944 5 -3 4 12 6018.21 450.252 4 3 4 12 5716.92 455.691 4 3 4 13 13562.5 673.937 4 -3 4 13 13439.9 688.866 4 3 -4 13 14235.9 723.291 5 3 4 14 213.804 159.195 5 3 -4 14 447.532 145.705 5 3 4 14 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4262.92 698.666 1 3 -5 9 4474.12 396.766 5 3 5 10 16151.3 741.899 4 -3 5 10 16914.9 1470.52 1 -3 5 10 16074.3 721.023 4 3 -5 10 17516.0 782.651 5 3 5 11 3457.24 367.318 4 3 -5 11 3203.69 348.635 5 -3 5 11 3114.16 326.467 4 -3 5 12 7616.56 519.989 4 3 -5 12 8280.63 563.511 5 3 5 12 8214.04 541.379 4 3 5 13 2840.64 329.728 4 -3 5 13 2907.57 333.918 4 3 -5 13 2496.09 318.980 5 3 5 14 6866.95 476.330 4 3 5 14 6665.93 527.364 5 -3 5 14 7254.34 484.788 4 3 -5 14 6751.64 471.665 5 3 5 15 273.234 139.528 5 3 5 15 460.199 122.421 4 3 -5 15 250.446 121.367 5 3 5 16 1684.22 213.725 4 3 -5 16 1798.57 208.240 5 3 5 16 1827.50 234.225 5 3 5 17 453.231 122.628 5 3 6 -16 489.662 101.810 9 3 6 -15 883.460 152.496 9 3 6 -14 172.017 106.444 9 3 6 -13 9909.54 560.031 9 3 6 -12 2193.68 273.793 9 3 6 -11 10899.8 596.523 9 3 -6 -10 4265.64 374.194 8 3 6 -10 4393.59 374.549 9 3 -6 -9 10199.0 554.074 8 3 6 -9 9379.68 535.562 9 -3 6 -3 57690.3 1537.80 1 -3 6 -2 37185.8 1316.46 1 -3 6 -1 80082.6 1863.04 1 -3 -6 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1492.51 203.223 4 4 13 14 6537.63 315.839 4 4 13 14 5602.23 347.722 5 4 14 -13 1108.82 176.076 9 4 14 -12 278.399 148.509 9 4 14 -11 3420.87 383.117 9 4 14 -10 807.313 225.755 9 4 -14 -9 5286.45 425.961 8 4 14 -9 5083.42 472.823 9 4 -14 -8 1939.44 268.226 8 4 14 -8 1412.24 298.162 9 4 -14 -7 613.055 196.866 8 4 14 -7 973.099 225.879 6 4 14 -7 498.011 199.318 9 4 -14 -6 328.960 176.143 8 4 14 -6 484.338 192.262 6 4 14 -6 461.059 227.402 9 4 -14 -5 143.834 121.692 8 4 14 -5 182.551 174.296 6 4 14 -5 94.5924 142.136 9 4 14 -4 427.266 205.248 6 4 14 -4 823.665 219.274 9 4 14 -3 7231.88 670.458 6 -4 -14 -3 6046.12 935.215 3 4 14 -3 6848.75 524.364 9 -4 -14 -2 2176.27 579.622 3 4 14 -2 2012.56 287.732 9 4 14 -2 2143.95 359.871 6 4 14 -1 7703.22 588.375 6 -4 -14 -1 6314.21 975.007 3 4 14 -1 6011.45 470.374 9 4 14 0 533.706 151.919 6 4 14 0 330.526 141.317 9 -4 -14 0 422.907 245.964 3 4 14 1 7059.97 505.398 6 -4 14 1 5747.28 924.116 1 -4 -14 1 6412.82 1000.72 3 4 14 1 6914.55 492.912 9 4 14 2 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605.720 6 10 -6 -3 12313.7 582.352 6 10 -6 -2 972.188 342.650 7 10 6 -2 1075.41 216.161 6 10 -6 -2 1397.52 217.902 6 10 -6 -1 17057.7 1031.53 7 10 6 -1 15125.3 678.426 6 10 -6 0 1248.47 314.078 7 10 6 0 1134.39 225.565 6 10 -6 1 17002.7 919.909 7 10 -6 2 1459.45 268.524 7 10 -6 3 12299.5 693.898 7 10 7 -8 1661.69 192.951 6 10 -7 -8 1880.95 242.871 8 10 -7 -7 2567.55 264.699 8 10 7 -7 2816.53 264.797 6 10 -7 -7 2894.25 294.400 6 10 -7 -6 2553.57 259.859 8 10 7 -6 2957.85 273.184 6 10 -7 -6 3197.62 304.584 6 10 -7 -5 12.1017 91.7893 8 10 7 -5 144.702 116.713 6 10 -7 -5-92.3178 116.019 6 10 -7 -4 5443.34 373.503 8 10 7 -4 5722.52 401.084 6 10 -7 -4 6317.07 430.965 6 10 -7 -3 871.084 164.585 8 10 -7 -3 1171.18 272.983 7 10 7 -3 869.665 188.864 6 10 -7 -3 749.169 176.014 6 10 -7 -2 11872.4 740.257 7 10 7 -2 10280.4 560.634 6 10 -7 -1 1364.77 275.956 7 10 7 -1 1444.08 246.957 6 10 -7 0 15008.3 796.412 7 10 7 0 11975.3 644.113 6 10 -7 1 1351.62 264.175 7 10 -7 2 10318.4 609.610 7 10 8 -8 705.038 143.448 6 10 -8 -8 707.607 153.865 6 10 -8 -8 549.702 136.053 8 10 -8 -7 2672.82 292.488 8 10 8 -7 2381.46 245.996 6 10 -8 -7 3071.12 374.539 6 10 -8 -6-64.5231 113.403 8 10 8 -6 16.8006 99.9532 6 10 -8 -6 35.4074 156.734 6 10 -8 -5 2793.75 277.549 8 10 8 -5 2809.03 286.070 6 10 -8 -5 3135.30 361.083 6 10 -8 -4 935.834 181.295 8 10 -8 -4 513.663 180.567 7 10 8 -4 655.740 183.863 6 10 -8 -4 838.030 207.109 6 10 -8 -3 4116.67 335.289 8 10 -8 -3 4487.85 404.765 7 10 8 -3 4785.35 387.011 6 10 -8 -3 4486.79 411.560 6 10 -8 -2 348.121 147.942 7 10 8 -2 529.674 154.757 6 10 -8 -1 9005.73 567.694 7 10 8 -1 6966.23 489.930 6 10 -8 0 353.745 183.701 7 10 8 0 321.620 176.363 6 10 -8 1 8552.48 531.210 7 10 8 1 9942.00 529.061 6 10 -8 2 726.343 187.409 7 10 -9 -7 910.020 164.993 8 10 9 -7 865.903 166.300 6 10 -9 -7 856.000 148.279 6 10 9 -6 3934.43 325.672 6 10 -9 -6 4345.50 394.269 6 10 -9 -5-265.406 146.567 7 10 9 -5 176.941 117.126 6 10 -9 -5-244.842 267.567 6 10 -9 -4 7273.92 464.129 8 10 -9 -4 6596.65 432.415 7 10 9 -4 6884.89 453.026 6 10 -9 -3 1341.14 237.399 8 10 -9 -3 826.958 183.048 7 10 9 -3 609.817 171.260 6 10 -9 -3 968.920 228.624 6 10 -9 -2 6274.94 439.867 7 10 9 -2 5682.13 445.191 6 10 -9 -1-32.8562 136.207 7 10 9 -1 58.4047 157.864 6 10 -9 0 7527.43 471.083 7 10 9 0 9288.02 555.600 6 10 -9 1 149.640 140.995 7 10 9 1-17.6303 93.1540 6 10 -9 2 6647.49 408.074 7 10 -10 -7 1182.48 150.917 7 10 10 -7 1583.85 190.408 6 10 -10 -6 186.212 120.025 8 10 -10 -6 49.5458 98.3815 7 10 10 -6 396.935 145.051 6 10 -10 -6 269.762 105.866 6 10 -10 -5 704.058 194.681 8 10 -10 -5 418.711 114.030 7 10 10 -5 962.032 202.044 6 10 -10 -5 1065.27 177.081 6 10 -10 -4 307.159 203.065 8 10 10 -4 188.279 143.592 6 10 -10 -4-60.7757 94.6670 6 10 -10 -3 1813.13 278.061 8 10 -10 -3 1489.82 207.938 7 10 10 -3 1437.92 240.973 6 10 -10 -2 189.741 132.224 7 10 10 -2 431.586 148.410 6 10 -10 -1 3032.09 290.050 7 10 10 -1 3770.97 357.821 6 10 -10 0 1522.34 216.689 7 10 10 0 1236.07 200.065 6 10 -10 1 2852.13 268.489 7 10 10 1 2831.25 246.165 6 10 -11 -6 3584.88 244.060 8 10 -11 -6 3388.64 234.047 7 10 -11 -5-162.996 94.7290 8 10 -11 -5-88.7684 82.7838 7 10 11 -5 252.653 127.917 6 10 -11 -5 207.070 86.6591 6 10 -11 -4 2973.25 294.778 8 10 -11 -4 3226.81 259.701 7 10 -11 -4 3611.98 242.745 6 10 -11 -3 35.9114 139.892 8 10 -11 -3 232.282 103.156 7 10 11 -3 150.439 129.755 6 10 -11 -2 3906.78 297.585 7 10 11 -2 5016.00 384.646 6 10 -11 -1 111.023 99.7741 7 10 11 -1 264.185 134.250 6 10 -11 0 5747.49 344.959 7 10 11 0 5726.63 350.046 6 10 11 1 327.712 103.470 6 10 12 -5 165.406 81.9064 6 10 -12 -4 597.205 123.140 8 10 -12 -4 403.262 97.9311 7 10 12 -4 708.638 142.138 6 10 -12 -3 430.755 113.401 8 10 -12 -3 433.020 99.4787 7 10 12 -3 365.374 123.324 6 10 -12 -2 1434.16 158.472 7 10 12 -2 1959.21 210.035 6 10 -12 -1 186.433 80.1089 7 10 12 -1 136.771 88.1890 6 10 12 0 0.87556 69.5695 6 10 12 1-36.1647 70.3522 6 10 13 -4 3768.22 244.616 6 10 13 -3 940.432 138.268 6 10 13 -2 852.818 134.381 6 10 13 -1 210.570 85.1445 6 10 13 0 57.1044 61.4622 6 10 14 -2 339.506 85.5262 6 11 0 -7 106.416 69.2866 6 11 0 -6 312.249 119.104 6 11 0 -5-3.05707 104.572 7 11 0 -5 219.666 106.057 6 11 0 -4 378.449 141.932 7 11 0 -4 535.987 156.851 6 11 0 -3-50.1462 109.768 7 11 0 -3 125.013 88.4004 6 11 0 -2 213.563 149.422 7 11 0 -2 233.357 109.092 6 11 0 -1 47.6458 137.690 7 11 0 0 115.776 143.074 7 11 1 -7 4215.13 245.295 6 11 -1 -7 4540.04 261.203 6 11 -1 -6 8365.61 390.503 7 11 1 -6 9416.62 393.772 6 11 -1 -6 9888.77 408.982 6 11 1 -5 2865.44 240.092 7 11 -1 -5 3141.35 270.822 7 11 1 -5 3326.45 259.511 6 11 -1 -5 3449.73 261.723 6 11 1 -4 12320.3 525.118 7 11 -1 -4 13194.4 585.229 7 11 1 -4 14617.9 533.418 6 11 -1 -4 14687.5 535.823 6 11 1 -3 733.545 169.680 7 11 -1 -3 597.719 169.943 7 11 1 -3 583.863 132.516 6 11 -1 -3 944.361 159.831 6 11 1 -2 5124.84 391.824 7 11 -1 -2 5663.31 415.345 7 11 1 -2 6093.81 353.179 6 11 -1 -2 6327.18 355.087 6 11 1 -1 276.336 146.087 7 11 -1 -1 203.414 153.571 7 11 1 0 525.278 183.208 7 11 -1 0 488.837 167.444 7 11 -2 -6 413.280 128.092 7 11 2 -6 495.220 118.219 6 11 -2 -6 502.430 125.837 6 11 2 -5 1069.27 142.954 7 11 -2 -5 1002.29 176.942 7 11 2 -5 1216.48 165.861 6 11 -2 -5 1293.02 172.682 6 11 2 -4 241.939 106.874 7 11 -2 -4 216.920 135.044 7 11 2 -4 291.674 119.171 6 11 -2 -4 222.913 124.064 6 11 2 -3 360.878 119.837 7 11 -2 -3 527.654 177.287 7 11 2 -3 463.295 127.919 6 11 -2 -3 577.273 137.789 6 11 2 -2 373.386 147.542 7 11 -2 -2 239.912 145.830 7 11 2 -2 330.147 122.333 6 11 2 -1 887.005 204.904 7 11 -2 -1 815.684 205.206 7 11 -2 0 2299.40 295.765 7 11 -2 1 1155.50 239.090 7 11 -3 -6 4487.64 323.904 7 11 3 -6 5404.49 303.141 6 11 -3 -6 4815.60 296.427 6 11 -3 -5 2122.34 252.054 7 11 3 -5 2163.76 207.159 6 11 -3 -5 1939.07 202.233 6 11 3 -4 7164.73 360.778 7 11 -3 -4 8004.35 484.659 7 11 3 -4 8527.32 414.866 6 11 -3 -4 8923.02 423.384 6 11 3 -3 3334.15 282.753 7 11 -3 -3 3522.37 355.602 7 11 3 -3 3303.09 269.341 6 11 -3 -3 3292.79 265.809 6 11 -3 -2 9166.42 549.105 7 11 3 -2 9409.25 446.356 6 11 -3 -1 624.797 198.904 7 11 -3 0 3706.80 387.236 7 11 -3 1 982.898 227.069 7 11 -4 -6 994.706 204.163 7 11 4 -6 830.452 129.680 6 11 -4 -6 971.302 151.888 6 11 -4 -5 3355.70 343.774 7 11 4 -5 3538.42 262.125 6 11 -4 -5 3396.11 266.525 6 11 -4 -4 507.878 183.319 7 11 4 -4 438.780 122.978 6 11 -4 -4 490.938 126.941 6 11 -4 -3 1222.65 241.939 7 11 4 -3 1201.45 174.514 6 11 -4 -3 1326.72 172.112 6 11 -4 -2 2554.18 334.197 7 11 4 -2 2569.14 242.820 6 11 -4 -1 496.606 211.142 7 11 -4 0 6389.43 520.673 7 11 -4 1 271.970 182.188 7 11 -5 -6 3273.77 416.603 7 11 5 -6 3688.60 250.345 6 11 -5 -5 1490.98 382.911 7 11 5 -5 1856.92 199.423 6 11 -5 -5 2029.67 244.086 6 11 5 -4 2945.72 252.561 6 11 -5 -4 3168.86 289.602 6 11 -5 -3 553.241 257.605 7 11 5 -3 937.125 167.249 6 11 -5 -2 7672.61 639.767 7 11 5 -2 7315.21 409.278 6 11 -5 -1 1496.56 322.547 7 11 5 -1 776.772 146.063 6 11 -5 0 11540.0 729.691 7 11 -5 1 1958.27 313.058 7 11 -6 -5 4848.00 376.792 7 11 6 -5 4475.98 297.768 6 11 -6 -4 119.204 155.745 7 11 6 -4 21.3175 98.4228 6 11 -6 -3 4936.41 417.682 7 11 6 -3 3482.07 287.877 6 11 -6 -2 1839.53 281.506 7 11 6 -2 687.572 156.737 6 11 -6 -1 3112.93 337.058 7 11 6 -1 3177.70 299.848 6 11 -6 0 3676.51 362.993 7 11 -6 1 2940.91 316.549 7 11 -7 -5 1523.90 186.259 7 11 7 -5 1152.31 173.156 6 11 -7 -4 742.234 153.822 7 11 7 -4 520.277 135.749 6 11 -7 -3 1788.09 223.781 7 11 7 -3 1737.18 219.226 6 11 -7 -2 5319.05 369.465 7 11 7 -2 6698.09 434.429 6 11 -7 -1 3244.56 299.784 7 11 7 -1 3137.18 253.488 6 11 -7 0 6942.74 408.896 7 11 -8 -4 314.690 99.2256 7 11 8 -4 231.040 101.189 6 11 -8 -3 5017.41 314.214 7 11 8 -3 6224.70 365.601 6 11 -8 -2 309.759 102.137 7 11 8 -2 369.008 118.229 6 11 -8 -1 8939.89 420.496 7 11 -8 0 1174.59 174.632 7 11 -9 -2 241.220 93.0095 7 11 -9 -1 2740.02 216.422 7 0 0 0 0.00 0.00 0 TITL zajc_1 in Pna2(1) REM Pna2(1) (#33, found as Pn2(1)a in a-cb setting) CELL 1.54184 9.649140 21.497814 14.501263 90.0000 90.0000 90.0000 ZERR 7.00 0.000193 0.000595 0.000254 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y+1/2, z SYMM -x+1/2, y+1/2, z+1/2 SFAC C H N O Na S Cl Ru UNIT 56.00 168.00 35.00 21.00 7.00 7.00 28.00 7.00 TREF HKLF 4 END ; _shelx_hkl_checksum 55529 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 14 1 0.0072 0.0220 14.0004 1.0137 0.4115 -0.9206 0.0308 0 -14 -1 0.0072 -0.0220 -14.0004 -1.0137 -0.4115 0.9206 -0.0308 0 -2 9 0.0581 0.0124 -2.0166 9.0022 0.8118 0.4195 0.3180 0 2 -9 0.0581 -0.0124 2.0166 -9.0022 -0.8118 -0.4195 -0.3180 -6 0 -3 0.2578 -6.0046 0.0421 -2.9898 0.0135 0.0101 -1.0096 4 -1 7 0.1731 4.0101 -1.0373 6.9945 0.4445 0.2187 0.8497 4 2 -7 0.2142 3.9907 1.9886 -7.0090 -0.8208 -0.4262 0.3551