data_LeLe-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H20 N4 O5 Ru S' _chemical_formula_weight 577.57 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' 'N' 'N' 0.0061 0.0033 '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' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7507(6) _cell_length_b 10.3497(5) _cell_length_c 14.1618(9) _cell_angle_alpha 79.212(4) _cell_angle_beta 73.228(5) _cell_angle_gamma 77.234(5) _cell_volume 1187.17(12) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 0.792 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9393 _exptl_absorpt_correction_T_max 0.9540 _exptl_absorpt_process_details ? _exptl_special_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.5467 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14847 _diffrn_reflns_av_R_equivalents 0.0786 _diffrn_reflns_av_sigmaI/netI 0.0889 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 26.37 _reflns_number_total 4841 _reflns_number_gt 3849 _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 ? _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^)+(0.0714P)^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_number_reflns 4841 _refine_ls_number_parameters 314 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0752 _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1471 _refine_ls_wR_factor_gt 0.1382 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.81145(5) 0.29345(4) 0.26338(3) 0.02202(16) Uani 1 1 d . . . S1 S 0.87678(16) 0.49131(13) 0.18394(10) 0.0279(3) Uani 1 1 d . . . O1 O 0.8957(5) 0.3271(4) 0.3785(3) 0.0337(9) Uani 1 1 d . . . O2 O 0.9145(6) 0.2561(5) 0.5320(3) 0.0526(12) Uani 1 1 d . . . O3 O 0.5737(6) 0.0098(6) 0.2463(4) 0.0663(15) Uani 1 1 d . . . O4 O 0.8421(6) -0.0533(4) 0.2009(3) 0.0503(12) Uani 1 1 d . . . O5 O 1.0498(5) 0.4903(4) 0.1336(3) 0.0412(10) Uani 1 1 d . . . N1 N 0.7783(5) 0.1178(4) 0.3671(3) 0.0268(10) Uani 1 1 d . . . N2 N 1.0205(5) 0.1969(4) 0.1736(3) 0.0262(10) Uani 1 1 d . . . N3 N 0.7298(5) 0.2737(4) 0.1529(3) 0.0246(9) Uani 1 1 d . . . N4 N 0.5663(5) 0.3686(4) 0.3147(3) 0.0265(10) Uani 1 1 d . . . C1 C 0.8779(7) 0.2448(6) 0.4572(4) 0.0325(13) Uani 1 1 d . . . C2 C 0.8050(7) 0.1262(5) 0.4549(4) 0.0317(13) Uani 1 1 d . . . C3 C 0.7717(8) 0.0325(6) 0.5364(5) 0.0429(15) Uani 1 1 d . . . H3 H 0.7885 0.0429 0.5963 0.052 Uiso 1 1 calc R . . C4 C 0.7131(9) -0.0776(7) 0.5294(5) 0.0519(18) Uani 1 1 d . . . H4 H 0.6893 -0.1424 0.5839 0.062 Uiso 1 1 calc R . . C5 C 0.6909(8) -0.0884(6) 0.4384(5) 0.0447(16) Uani 1 1 d . . . H5 H 0.6527 -0.1621 0.4312 0.054 Uiso 1 1 calc R . . C6 C 0.7246(6) 0.0083(5) 0.3589(4) 0.0286(12) Uani 1 1 d . . . C7 C 0.7101(8) -0.0127(5) 0.2598(5) 0.0358(14) Uani 1 1 d . . . C8 C 1.1654(7) 0.1555(5) 0.1924(4) 0.0338(13) Uani 1 1 d . . . H8 H 1.1794 0.1696 0.2521 0.041 Uiso 1 1 calc R . . C9 C 1.2947(7) 0.0924(6) 0.1255(5) 0.0421(16) Uani 1 1 d . . . H9 H 1.3949 0.0641 0.1401 0.051 Uiso 1 1 calc R . . C10 C 1.2755(7) 0.0716(6) 0.0383(5) 0.0405(15) Uani 1 1 d . . . H10 H 1.3625 0.0294 -0.0074 0.049 Uiso 1 1 calc R . . C11 C 1.1274(7) 0.1131(5) 0.0180(4) 0.0329(13) Uani 1 1 d . . . H11 H 1.1131 0.0996 -0.0417 0.039 Uiso 1 1 calc R . . C12 C 0.9989(6) 0.1755(5) 0.0870(4) 0.0261(11) Uani 1 1 d . . . C13 C 0.8366(6) 0.2252(5) 0.0722(4) 0.0273(12) Uani 1 1 d . . . C14 C 0.7872(8) 0.2299(6) -0.0121(4) 0.0378(14) Uani 1 1 d . . . H14 H 0.8601 0.1972 -0.0682 0.045 Uiso 1 1 calc R . . C15 C 0.6281(8) 0.2835(6) -0.0132(5) 0.0404(15) Uani 1 1 d . . . H15 H 0.5945 0.2890 -0.0707 0.048 Uiso 1 1 calc R . . C16 C 0.5184(7) 0.3291(6) 0.0716(5) 0.0375(14) Uani 1 1 d . . . H16 H 0.4103 0.3626 0.0724 0.045 Uiso 1 1 calc R . . C17 C 0.5736(6) 0.3235(5) 0.1543(4) 0.0268(12) Uani 1 1 d . . . C18 C 0.4789(6) 0.3735(5) 0.2480(4) 0.0290(12) Uani 1 1 d . . . C19 C 0.3117(7) 0.4193(6) 0.2716(5) 0.0459(16) Uani 1 1 d . . . H19 H 0.2527 0.4223 0.2258 0.055 Uiso 1 1 calc R . . C20 C 0.2353(7) 0.4599(7) 0.3632(6) 0.0500(18) Uani 1 1 d . . . H20 H 0.1243 0.4923 0.3793 0.060 Uiso 1 1 calc R . . C21 C 0.3221(7) 0.4528(6) 0.4308(5) 0.0458(16) Uani 1 1 d . . . H21 H 0.2707 0.4786 0.4934 0.055 Uiso 1 1 calc R . . C22 C 0.4874(7) 0.4067(5) 0.4048(4) 0.0346(13) Uani 1 1 d . . . H22 H 0.5463 0.4018 0.4510 0.042 Uiso 1 1 calc R . . C23 C 0.7656(7) 0.5731(5) 0.0962(4) 0.0431(15) Uani 1 1 d . . . H23A H 0.7876 0.6623 0.0745 0.065 Uiso 1 1 calc R . . H23B H 0.6518 0.5766 0.1265 0.065 Uiso 1 1 calc R . . H23C H 0.7974 0.5246 0.0400 0.065 Uiso 1 1 calc R . . C24 C 0.8155(7) 0.6088(5) 0.2700(4) 0.0452(16) Uani 1 1 d R . . H24A H 0.8681 0.5768 0.3229 0.068 Uiso 1 1 calc R . . H24B H 0.7000 0.6203 0.2970 0.068 Uiso 1 1 calc R . . H24C H 0.8450 0.6929 0.2368 0.068 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 Ru1 0.0254(2) 0.0203(2) 0.0223(2) -0.00516(16) -0.00926(17) -0.00198(16) S1 0.0308(7) 0.0241(7) 0.0309(7) -0.0052(6) -0.0104(6) -0.0049(6) O1 0.044(2) 0.031(2) 0.033(2) -0.0058(18) -0.0173(18) -0.0089(18) O2 0.083(4) 0.048(3) 0.039(3) -0.010(2) -0.037(3) -0.005(2) O3 0.061(3) 0.082(4) 0.072(4) -0.010(3) -0.037(3) -0.020(3) O4 0.071(3) 0.047(3) 0.038(3) -0.019(2) -0.015(2) -0.007(2) O5 0.034(2) 0.041(2) 0.048(3) -0.002(2) -0.007(2) -0.0125(19) N1 0.026(2) 0.031(2) 0.021(2) -0.004(2) -0.0056(19) -0.0015(19) N2 0.026(2) 0.026(2) 0.023(2) -0.0019(19) -0.0055(19) -0.0011(19) N3 0.028(2) 0.018(2) 0.028(2) -0.0046(19) -0.0077(19) -0.0027(18) N4 0.024(2) 0.023(2) 0.033(3) -0.003(2) -0.012(2) -0.0015(18) C1 0.039(3) 0.033(3) 0.029(3) -0.009(3) -0.015(3) -0.001(3) C2 0.036(3) 0.029(3) 0.026(3) -0.005(2) -0.007(2) 0.003(2) C3 0.062(4) 0.036(3) 0.028(3) -0.002(3) -0.015(3) -0.001(3) C4 0.073(5) 0.039(4) 0.037(4) 0.005(3) -0.008(3) -0.014(3) C5 0.061(4) 0.030(3) 0.045(4) -0.003(3) -0.014(3) -0.013(3) C6 0.031(3) 0.025(3) 0.029(3) -0.006(2) -0.006(2) -0.004(2) C7 0.052(4) 0.021(3) 0.042(4) 0.001(3) -0.022(3) -0.012(3) C8 0.034(3) 0.030(3) 0.037(3) 0.000(3) -0.012(3) -0.005(2) C9 0.024(3) 0.032(3) 0.063(5) -0.006(3) -0.005(3) 0.003(2) C10 0.033(3) 0.035(3) 0.045(4) -0.019(3) 0.006(3) -0.001(3) C11 0.038(3) 0.029(3) 0.028(3) -0.013(2) 0.002(3) -0.005(2) C12 0.032(3) 0.021(3) 0.026(3) -0.004(2) -0.006(2) -0.007(2) C13 0.034(3) 0.022(3) 0.027(3) -0.005(2) -0.008(2) -0.007(2) C14 0.052(4) 0.038(3) 0.029(3) -0.009(3) -0.015(3) -0.009(3) C15 0.056(4) 0.039(3) 0.036(3) -0.003(3) -0.026(3) -0.009(3) C16 0.040(3) 0.040(3) 0.041(4) -0.005(3) -0.027(3) -0.003(3) C17 0.031(3) 0.021(3) 0.033(3) -0.002(2) -0.016(2) -0.004(2) C18 0.025(3) 0.024(3) 0.039(3) -0.006(2) -0.011(2) 0.000(2) C19 0.035(4) 0.041(4) 0.065(5) -0.013(3) -0.022(3) 0.002(3) C20 0.024(3) 0.054(4) 0.071(5) -0.027(4) -0.005(3) 0.001(3) C21 0.036(4) 0.047(4) 0.051(4) -0.019(3) -0.001(3) -0.004(3) C22 0.034(3) 0.035(3) 0.035(3) -0.011(3) -0.006(3) -0.006(3) C23 0.050(4) 0.034(3) 0.043(4) 0.006(3) -0.018(3) -0.006(3) C24 0.062(4) 0.031(3) 0.050(4) -0.018(3) -0.019(3) -0.006(3) _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 Ru1 N3 1.957(4) . ? Ru1 N2 2.071(4) . ? Ru1 N4 2.076(4) . ? Ru1 O1 2.084(4) . ? Ru1 N1 2.130(4) . ? Ru1 S1 2.2516(14) . ? S1 O5 1.474(4) . ? S1 C24 1.772(4) . ? S1 C23 1.774(5) . ? O1 C1 1.262(7) . ? O2 C1 1.224(7) . ? O3 C7 1.228(7) . ? O4 C7 1.252(7) . ? N1 C2 1.350(7) . ? N1 C6 1.354(7) . ? N2 C8 1.332(7) . ? N2 C12 1.357(7) . ? N3 C17 1.346(6) . ? N3 C13 1.350(7) . ? N4 C18 1.365(7) . ? N4 C22 1.349(7) . ? C1 C2 1.513(8) . ? C2 C3 1.368(8) . ? C3 C4 1.378(9) . ? C3 H3 0.9300 . ? C4 C5 1.386(9) . ? C4 H4 0.9300 . ? C5 C6 1.369(8) . ? C5 H5 0.9300 . ? C6 C7 1.504(8) . ? C8 C9 1.375(8) . ? C8 H8 0.9300 . ? C9 C10 1.354(9) . ? C9 H9 0.9300 . ? C10 C11 1.367(8) . ? C10 H10 0.9300 . ? C11 C12 1.385(7) . ? C11 H11 0.9300 . ? C12 C13 1.460(7) . ? C13 C14 1.372(8) . ? C14 C15 1.383(8) . ? C14 H14 0.9300 . ? C15 C16 1.390(8) . ? C15 H15 0.9300 . ? C16 C17 1.377(7) . ? C16 H16 0.9300 . ? C17 C18 1.466(7) . ? C18 C19 1.395(8) . ? C19 C20 1.374(9) . ? C19 H19 0.9300 . ? C20 C21 1.366(10) . ? C20 H20 0.9300 . ? C21 C22 1.382(8) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? 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 N3 Ru1 N2 79.49(17) . . ? N3 Ru1 N4 79.04(17) . . ? N2 Ru1 N4 158.11(18) . . ? N3 Ru1 O1 176.52(16) . . ? N2 Ru1 O1 101.92(16) . . ? N4 Ru1 O1 99.76(16) . . ? N3 Ru1 N1 105.51(17) . . ? N2 Ru1 N1 92.76(16) . . ? N4 Ru1 N1 88.90(16) . . ? O1 Ru1 N1 77.68(16) . . ? N3 Ru1 S1 90.00(13) . . ? N2 Ru1 S1 89.38(12) . . ? N4 Ru1 S1 94.82(12) . . ? O1 Ru1 S1 86.84(11) . . ? N1 Ru1 S1 164.48(12) . . ? O5 S1 C24 108.0(3) . . ? O5 S1 C23 107.0(3) . . ? C24 S1 C23 100.4(2) . . ? O5 S1 Ru1 115.88(17) . . ? C24 S1 Ru1 109.1(2) . . ? C23 S1 Ru1 115.1(2) . . ? C1 O1 Ru1 117.9(3) . . ? C2 N1 C6 118.1(5) . . ? C2 N1 Ru1 112.4(4) . . ? C6 N1 Ru1 129.3(4) . . ? C8 N2 C12 119.6(5) . . ? C8 N2 Ru1 127.6(4) . . ? C12 N2 Ru1 112.8(3) . . ? C17 N3 C13 121.8(5) . . ? C17 N3 Ru1 119.1(3) . . ? C13 N3 Ru1 118.6(4) . . ? C18 N4 C22 118.7(5) . . ? C18 N4 Ru1 113.5(4) . . ? C22 N4 Ru1 127.8(4) . . ? O2 C1 O1 124.6(5) . . ? O2 C1 C2 120.1(6) . . ? O1 C1 C2 115.3(5) . . ? N1 C2 C3 122.6(5) . . ? N1 C2 C1 115.8(5) . . ? C3 C2 C1 121.6(5) . . ? C2 C3 C4 119.6(6) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 117.8(6) . . ? C5 C4 H4 121.1 . . ? C3 C4 H4 121.1 . . ? C4 C5 C6 120.6(6) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? N1 C6 C5 121.2(5) . . ? N1 C6 C7 120.1(5) . . ? C5 C6 C7 118.6(5) . . ? O3 C7 O4 127.9(6) . . ? O3 C7 C6 117.6(6) . . ? O4 C7 C6 114.4(5) . . ? N2 C8 C9 121.4(6) . . ? N2 C8 H8 119.3 . . ? C9 C8 H8 119.3 . . ? C10 C9 C8 119.7(6) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C11 C10 C9 119.6(5) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 119.6(6) . . ? C10 C11 H11 120.2 . . ? C12 C11 H11 120.2 . . ? N2 C12 C11 120.1(5) . . ? N2 C12 C13 115.9(4) . . ? C11 C12 C13 124.0(5) . . ? N3 C13 C14 119.6(5) . . ? N3 C13 C12 112.7(5) . . ? C14 C13 C12 127.6(5) . . ? C13 C14 C15 119.6(6) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C15 C16 120.0(5) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C17 C16 C15 118.4(5) . . ? C17 C16 H16 120.8 . . ? C15 C16 H16 120.8 . . ? N3 C17 C16 120.5(5) . . ? N3 C17 C18 113.2(5) . . ? C16 C17 C18 126.3(5) . . ? N4 C18 C19 120.8(5) . . ? N4 C18 C17 114.7(5) . . ? C19 C18 C17 124.4(5) . . ? C20 C19 C18 119.1(6) . . ? C20 C19 H19 120.4 . . ? C18 C19 H19 120.4 . . ? C19 C20 C21 120.1(6) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C22 C21 C20 119.0(6) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? N4 C22 C21 122.2(6) . . ? N4 C22 H22 118.9 . . ? C21 C22 H22 118.9 . . ? S1 C23 H23A 109.5 . . ? S1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? S1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? S1 C24 H24A 109.5 . . ? S1 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? S1 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Ru1 S1 O5 -102.0(2) . . . . ? N2 Ru1 S1 O5 -22.5(2) . . . . ? N4 Ru1 S1 O5 179.0(2) . . . . ? O1 Ru1 S1 O5 79.5(2) . . . . ? N1 Ru1 S1 O5 75.6(5) . . . . ? N3 Ru1 S1 C24 135.9(2) . . . . ? N2 Ru1 S1 C24 -144.6(2) . . . . ? N4 Ru1 S1 C24 56.9(2) . . . . ? O1 Ru1 S1 C24 -42.7(2) . . . . ? N1 Ru1 S1 C24 -46.5(5) . . . . ? N3 Ru1 S1 C23 24.0(2) . . . . ? N2 Ru1 S1 C23 103.4(2) . . . . ? N4 Ru1 S1 C23 -55.0(2) . . . . ? O1 Ru1 S1 C23 -154.6(2) . . . . ? N1 Ru1 S1 C23 -158.4(5) . . . . ? N3 Ru1 O1 C1 150(3) . . . . ? N2 Ru1 O1 C1 -96.8(4) . . . . ? N4 Ru1 O1 C1 80.1(4) . . . . ? N1 Ru1 O1 C1 -6.6(4) . . . . ? S1 Ru1 O1 C1 174.5(4) . . . . ? N3 Ru1 N1 C2 -170.0(3) . . . . ? N2 Ru1 N1 C2 110.1(4) . . . . ? N4 Ru1 N1 C2 -91.7(4) . . . . ? O1 Ru1 N1 C2 8.5(3) . . . . ? S1 Ru1 N1 C2 12.5(7) . . . . ? N3 Ru1 N1 C6 4.7(5) . . . . ? N2 Ru1 N1 C6 -75.2(4) . . . . ? N4 Ru1 N1 C6 83.0(4) . . . . ? O1 Ru1 N1 C6 -176.8(5) . . . . ? S1 Ru1 N1 C6 -172.8(3) . . . . ? N3 Ru1 N2 C8 -176.8(5) . . . . ? N4 Ru1 N2 C8 -165.5(4) . . . . ? O1 Ru1 N2 C8 6.4(5) . . . . ? N1 Ru1 N2 C8 -71.5(5) . . . . ? S1 Ru1 N2 C8 93.1(4) . . . . ? N3 Ru1 N2 C12 2.7(3) . . . . ? N4 Ru1 N2 C12 14.0(7) . . . . ? O1 Ru1 N2 C12 -174.0(3) . . . . ? N1 Ru1 N2 C12 108.0(4) . . . . ? S1 Ru1 N2 C12 -87.4(3) . . . . ? N2 Ru1 N3 C17 -178.4(4) . . . . ? N4 Ru1 N3 C17 5.9(4) . . . . ? O1 Ru1 N3 C17 -64(3) . . . . ? N1 Ru1 N3 C17 91.6(4) . . . . ? S1 Ru1 N3 C17 -89.0(4) . . . . ? N2 Ru1 N3 C13 -6.4(4) . . . . ? N4 Ru1 N3 C13 177.8(4) . . . . ? O1 Ru1 N3 C13 108(3) . . . . ? N1 Ru1 N3 C13 -96.4(4) . . . . ? S1 Ru1 N3 C13 82.9(4) . . . . ? N3 Ru1 N4 C18 -3.4(4) . . . . ? N2 Ru1 N4 C18 -14.8(7) . . . . ? O1 Ru1 N4 C18 173.3(4) . . . . ? N1 Ru1 N4 C18 -109.4(4) . . . . ? S1 Ru1 N4 C18 85.6(4) . . . . ? N3 Ru1 N4 C22 174.0(5) . . . . ? N2 Ru1 N4 C22 162.7(5) . . . . ? O1 Ru1 N4 C22 -9.3(5) . . . . ? N1 Ru1 N4 C22 68.0(5) . . . . ? S1 Ru1 N4 C22 -96.9(4) . . . . ? Ru1 O1 C1 O2 -176.3(5) . . . . ? Ru1 O1 C1 C2 3.5(6) . . . . ? C6 N1 C2 C3 -3.6(8) . . . . ? Ru1 N1 C2 C3 171.8(5) . . . . ? C6 N1 C2 C1 175.2(5) . . . . ? Ru1 N1 C2 C1 -9.5(6) . . . . ? O2 C1 C2 N1 -175.9(5) . . . . ? O1 C1 C2 N1 4.4(7) . . . . ? O2 C1 C2 C3 2.9(9) . . . . ? O1 C1 C2 C3 -176.9(5) . . . . ? N1 C2 C3 C4 2.0(9) . . . . ? C1 C2 C3 C4 -176.7(6) . . . . ? C2 C3 C4 C5 0.2(10) . . . . ? C3 C4 C5 C6 -0.7(10) . . . . ? C2 N1 C6 C5 3.0(8) . . . . ? Ru1 N1 C6 C5 -171.5(4) . . . . ? C2 N1 C6 C7 -173.5(5) . . . . ? Ru1 N1 C6 C7 12.1(7) . . . . ? C4 C5 C6 N1 -0.9(9) . . . . ? C4 C5 C6 C7 175.6(6) . . . . ? N1 C6 C7 O3 -104.0(7) . . . . ? C5 C6 C7 O3 79.5(7) . . . . ? N1 C6 C7 O4 76.7(7) . . . . ? C5 C6 C7 O4 -99.8(7) . . . . ? C12 N2 C8 C9 0.6(8) . . . . ? Ru1 N2 C8 C9 -179.9(4) . . . . ? N2 C8 C9 C10 0.1(9) . . . . ? C8 C9 C10 C11 -0.3(9) . . . . ? C9 C10 C11 C12 -0.2(9) . . . . ? C8 N2 C12 C11 -1.1(8) . . . . ? Ru1 N2 C12 C11 179.3(4) . . . . ? C8 N2 C12 C13 -179.5(5) . . . . ? Ru1 N2 C12 C13 1.0(6) . . . . ? C10 C11 C12 N2 0.9(8) . . . . ? C10 C11 C12 C13 179.1(5) . . . . ? C17 N3 C13 C14 1.9(8) . . . . ? Ru1 N3 C13 C14 -169.8(4) . . . . ? C17 N3 C13 C12 -179.6(4) . . . . ? Ru1 N3 C13 C12 8.6(6) . . . . ? N2 C12 C13 N3 -6.0(7) . . . . ? C11 C12 C13 N3 175.7(5) . . . . ? N2 C12 C13 C14 172.3(5) . . . . ? C11 C12 C13 C14 -6.0(9) . . . . ? N3 C13 C14 C15 -0.3(8) . . . . ? C12 C13 C14 C15 -178.6(5) . . . . ? C13 C14 C15 C16 -1.7(9) . . . . ? C14 C15 C16 C17 2.2(9) . . . . ? C13 N3 C17 C16 -1.4(8) . . . . ? Ru1 N3 C17 C16 170.3(4) . . . . ? C13 N3 C17 C18 -178.7(5) . . . . ? Ru1 N3 C17 C18 -7.0(6) . . . . ? C15 C16 C17 N3 -0.7(8) . . . . ? C15 C16 C17 C18 176.3(5) . . . . ? C22 N4 C18 C19 1.1(8) . . . . ? Ru1 N4 C18 C19 178.9(4) . . . . ? C22 N4 C18 C17 -176.9(5) . . . . ? Ru1 N4 C18 C17 0.8(6) . . . . ? N3 C17 C18 N4 3.7(7) . . . . ? C16 C17 C18 N4 -173.4(5) . . . . ? N3 C17 C18 C19 -174.2(5) . . . . ? C16 C17 C18 C19 8.6(9) . . . . ? N4 C18 C19 C20 0.1(9) . . . . ? C17 C18 C19 C20 177.9(6) . . . . ? C18 C19 C20 C21 -1.3(10) . . . . ? C19 C20 C21 C22 1.2(10) . . . . ? C18 N4 C22 C21 -1.3(8) . . . . ? Ru1 N4 C22 C21 -178.6(4) . . . . ? C20 C21 C22 N4 0.1(9) . . . . ? # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.308 0.771 0.267 53 17 'H2O ' 2 0.692 0.229 0.733 53 17 'H2O ' _platon_squeeze_details ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.308 _refine_diff_density_min -1.206 _refine_diff_density_rms 0.168