#------------------------------------------------------------------------------ #$Date: 2026-06-11 23:56:06 +0100 (Thu, 11 Jun 2026) $ #$Revision: 306554 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721113.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7721113 loop_ _publ_author_name 'Manimuthu, Akilesh' 'Bhuvanesh, Nattamai' 'Nallasamy, Professor Dr. Dharmaraj' _publ_section_title ; Organoruthenium(II) complexes appended with racemic pyrazoline ligands: An integrated experimental and theoretical insights revealing their apoptotic efficacy ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00737F _journal_year 2026 _chemical_absolute_configuration ad _chemical_formula_moiety 'C29 H35 Cl N3 O Ru S, Cl, H2 O' _chemical_formula_sum 'C29 H37 Cl2 N3 O2 Ru S' _chemical_formula_weight 663.64 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2025-01-15 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-01-17 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.78345(9) _cell_length_b 9.83479(5) _cell_length_c 32.04140(15) _cell_measurement_reflns_used 94820 _cell_measurement_temperature 99.98(16) _cell_measurement_theta_max 80.0600 _cell_measurement_theta_min 2.7220 _cell_volume 5919.05(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.98(16) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -24.00 53.00 0.50 0.30 -- 47.48 -48.00 -32.00 154 2 \w -84.00 -22.00 0.50 1.00 -- -91.75 123.00 179.00 124 3 \w -53.00 -19.00 0.50 1.00 -- -91.75 48.00 115.00 68 4 \w 44.00 89.00 0.50 1.00 -- 113.25-123.00 98.00 90 5 \w 44.00 89.00 0.50 1.00 -- 113.25-123.00 98.00 90 6 \w 141.00 175.00 0.50 1.00 -- 113.25 73.00 -62.00 68 7 \w -6.00 19.00 0.50 0.30 -- -47.48 19.00 -60.00 50 8 \w -12.00 13.00 0.50 0.30 -- -47.48 19.00 -30.00 50 9 \w -12.00 27.00 0.50 0.30 -- -47.48 19.00-180.00 78 10 \w -114.00 -41.00 0.50 0.30 -- -47.48 -38.00 0.00 146 11 \w -24.00 12.00 0.50 0.30 -- 47.48 -19.00-180.00 72 12 \w 45.00 75.00 0.50 1.00 -- 113.25 -61.00-180.00 60 13 \w 138.00 164.00 0.50 1.00 -- 113.25 45.00-120.00 52 14 \w 108.00 135.00 0.50 1.00 -- 113.25 45.00-120.00 54 15 \w 43.00 68.00 0.50 1.00 -- 113.25 -61.00 30.00 50 16 \w 115.00 177.00 0.50 1.00 -- 113.25 61.00 0.00 124 17 \w 42.00 67.00 0.50 1.00 -- 113.25 -61.00 150.00 50 18 \w 43.00 69.00 0.50 1.00 -- 113.25 -61.00 60.00 52 19 \w 43.00 106.00 0.50 1.00 -- 113.25 -95.00 150.00 126 20 \w 102.00 158.00 0.50 1.00 -- 113.25 48.00 115.00 112 21 \w 30.00 56.00 0.50 0.30 -- 47.48 -57.00 90.00 52 22 \w 46.00 76.00 0.50 1.00 -- 113.25-125.00 0.00 60 23 \w 81.00 107.00 0.50 1.00 -- 113.25-125.00 0.00 52 24 \w 66.00 103.00 0.50 1.00 -- 113.25 -95.00-150.00 74 25 \w 113.00 146.00 0.50 1.00 -- 113.25 61.00 30.00 66 26 \w 152.00 178.00 0.50 1.00 -- 113.25 61.00 30.00 52 27 \w 120.00 172.00 0.50 1.00 -- 113.25 15.00 0.00 104 28 \w 101.00 133.00 0.50 1.00 -- 113.25 125.00 30.00 64 29 \w 144.00 178.00 0.50 1.00 -- 113.25 125.00 30.00 68 30 \w 44.00 70.00 0.50 1.00 -- 113.25 -61.00 0.00 52 31 \w 81.00 106.00 0.50 1.00 -- 113.25 -95.00 60.00 50 32 \w 42.00 67.00 0.50 1.00 -- 113.25 -61.00 -60.00 50 33 \w 141.00 166.00 0.50 1.00 -- 113.25 61.00-180.00 50 34 \w -120.00 -34.00 0.50 0.30 -- -47.48 -38.00 150.00 172 35 \w -120.00 -34.00 0.50 0.30 -- -47.48 -38.00 60.00 172 36 \w -120.00 -50.00 0.50 0.30 -- -47.48 -38.00 -60.00 140 37 \w -120.00 -34.00 0.50 0.30 -- -47.48 -38.00-120.00 172 38 \w -4.00 34.00 0.50 0.30 -- 47.48 -73.00 168.00 76 39 \w -30.00 -5.00 0.50 0.30 -- 6.00 105.00 78.48 50 40 \w -15.00 10.00 0.50 0.30 -- 10.00 83.00 18.03 50 41 \w -1.00 25.00 0.50 0.30 -- 18.00 67.00 -35.00 52 42 \w -1.00 24.00 0.50 0.30 -- 18.00 67.00-140.59 50 43 \w 5.00 30.00 0.50 0.30 -- 22.00 62.00 -92.72 50 44 \w -37.00 -12.00 0.50 0.30 -- -26.00 -58.00 -37.81 50 45 \w -37.00 -12.00 0.50 0.30 -- -26.00 -58.00 -18.42 50 46 \w -46.00 -20.00 0.50 0.30 -- -34.00 -53.00-168.98 52 47 \w -51.00 -26.00 0.50 0.30 -- -38.00 -51.00 -52.62 50 48 \w -54.00 -28.00 0.50 0.30 -- -42.00 -50.00 6.88 52 49 \w -54.00 -28.00 0.50 0.30 -- -42.00 -50.00 55.66 52 50 \w -55.00 -29.00 0.50 0.30 -- -42.00 -49.00 162.79 52 51 \w -56.00 -30.00 0.50 0.30 -- -42.00 -49.00 20.82 52 52 \w -54.00 -28.00 0.50 0.30 -- -42.00 -50.00 94.72 52 53 \w -66.00 -26.00 0.50 0.30 -- -47.48 -73.00 168.00 80 54 \w 38.00 63.00 0.50 0.30 -- 47.48-125.00-180.00 50 55 \w 27.00 64.00 0.50 0.30 -- 47.48 73.00 -62.00 74 56 \w 68.00 93.00 0.50 0.30 -- 47.48-125.00-180.00 50 57 \w 40.00 67.00 0.50 0.30 -- 47.48 -73.00 168.00 54 58 \w -75.00 -49.00 0.50 0.30 -- -62.00 -47.00 62.58 52 59 \w -74.00 -49.00 0.50 0.30 -- -62.00 -47.00 -50.52 50 60 \w -131.00-106.00 0.50 0.30 -- -62.00 -47.00 -50.52 50 61 \w -79.00 -53.00 0.50 0.30 -- -66.00 -47.00-101.21 52 62 \w -105.00 -53.00 0.50 0.30 -- -66.00 -47.00 106.39 104 63 \w -78.00 -53.00 0.50 0.30 -- -66.00 -47.00 -81.72 50 64 \w -79.00 -53.00 0.50 0.30 -- -66.00 -46.00 -19.48 52 65 \w -82.00 -57.00 0.50 0.30 -- -70.00 -47.00 130.00 50 66 \w -84.00 -58.00 0.50 0.30 -- -70.00 -46.00 10.95 52 67 \w -83.00 -57.00 0.50 0.30 -- -70.00 -47.00 22.92 52 68 \w -83.00 -57.00 0.50 0.30 -- -70.00 -47.00 5.36 52 69 \w -84.00 -58.00 0.50 0.30 -- -70.00 -47.00 164.77 52 70 \w -83.00 -57.00 0.50 0.30 -- -70.00 -47.00-134.88 52 71 \w -84.00 -58.00 0.50 0.30 -- -70.00 -46.00 -58.99 52 72 \w -83.00 -57.00 0.50 0.30 -- -70.00 -47.00 90.59 52 73 \w -83.00 -57.00 0.50 0.30 -- -70.00 -47.00-172.35 52 74 \w -84.00 -58.00 0.50 0.30 -- -70.00 -47.00-116.91 52 75 \w -83.00 -57.00 0.50 0.30 -- -70.00 -46.00-153.34 52 76 \w -82.00 -57.00 0.50 0.30 -- -70.00 -47.00 41.26 50 77 \w -82.00 -57.00 0.50 0.30 -- -70.00 -47.00 -3.61 50 78 \w -83.00 -57.00 0.50 0.30 -- -70.00 -47.00 -29.38 52 79 \w -93.00 -64.00 0.50 0.30 -- -78.00 -43.00-162.06 58 80 \w -91.00 -65.00 0.50 0.30 -- -78.00 -46.00 -37.51 52 81 \w -90.00 -64.00 0.50 0.30 -- -78.00 -43.00 154.49 52 82 \w -95.00 -69.00 0.50 1.00 -- -82.00 -46.00 65.21 52 83 \w -93.00 -68.00 0.50 1.00 -- -82.00 -43.00 147.58 50 84 \w -97.00 -72.00 0.50 1.00 -- -86.00 -44.00 34.06 50 85 \w -101.00 -75.00 0.50 1.00 -- -86.00 -41.00 -62.94 52 86 \w -98.00 -72.00 0.50 1.00 -- -86.00 -43.00-126.53 52 87 \w -102.00 -77.00 0.50 1.00 -- -90.00 -45.00-135.03 50 88 \w -103.00 -77.00 0.50 1.00 -- -90.00 -46.00 154.13 52 89 \w -105.00 -79.00 0.50 1.00 -- -91.75 -46.00 -77.75 52 90 \w -160.00-133.00 0.50 1.00 -- -91.75 -44.00 -37.78 54 91 \w -107.00 -79.00 0.50 1.00 -- -91.75 -45.00 90.00 56 92 \w -105.00 -79.00 0.50 1.00 -- -91.75 -46.00 -97.12 52 93 \w -109.00 -82.00 0.50 1.00 -- -91.75 -45.00 120.00 54 94 \w -105.00 -79.00 0.50 1.00 -- -91.75 -46.00 24.34 52 95 \w -105.00 -79.00 0.50 1.00 -- -91.75 -45.00 -9.59 52 96 \w -105.00 -79.00 0.50 1.00 -- -91.75 -45.00 -60.00 52 97 \w -97.00 -71.00 0.50 1.00 -- -91.75 -73.00 168.00 52 98 \w -105.00 -79.00 0.50 1.00 -- -91.75 -45.00 60.00 52 99 \w -162.00-136.00 0.50 1.00 -- -91.75 -45.00 60.00 52 100 \w -105.00 -79.00 0.50 1.00 -- -91.75 -45.00 104.10 52 101 \w -105.00 -79.00 0.50 1.00 -- -91.75 -46.00 3.50 52 102 \w -103.00 -78.00 0.50 1.00 -- -91.75 -44.00 -37.78 50 103 \w 75.00 106.00 0.50 1.00 -- 113.25 -95.00 30.00 62 104 \w 44.00 70.00 0.50 1.00 -- 113.25 -95.00 30.00 52 105 \w 149.00 178.00 0.50 1.00 -- 113.25 45.00 90.00 58 106 \w 101.00 134.00 0.50 1.00 -- 113.25 45.00 90.00 66 107 \w 42.00 69.00 0.50 1.00 -- 113.25 -95.00 -60.00 54 108 \w 146.00 173.00 0.50 1.00 -- 113.25 45.00 30.00 54 109 \w 102.00 129.00 0.50 1.00 -- 113.25 45.00 30.00 54 110 \w 110.00 175.00 0.50 1.00 -- 113.25 125.00 90.00 130 111 \w 81.00 106.00 0.50 1.00 -- 113.25 -95.00-150.00 50 112 \w 43.00 63.00 0.50 1.00 -- 113.25 -95.00-150.00 40 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0614417000 _diffrn_orient_matrix_UB_12 -0.0704693000 _diffrn_orient_matrix_UB_13 -0.0233776000 _diffrn_orient_matrix_UB_21 -0.0537103000 _diffrn_orient_matrix_UB_22 -0.0614934000 _diffrn_orient_matrix_UB_23 -0.0310328000 _diffrn_orient_matrix_UB_31 0.0081708000 _diffrn_orient_matrix_UB_32 0.1256876000 _diffrn_orient_matrix_UB_33 -0.0283114000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0362 _diffrn_reflns_av_unetI/netI 0.0156 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 136523 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.502 _diffrn_reflns_theta_min 2.758 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current '1 mA' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 6.854 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_correction_T_min 0.638 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.489 _exptl_crystal_description block _exptl_crystal_F_000 2736 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.059 _exptl_crystal_size_min 0.044 _refine_diff_density_max 0.579 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.049 _refine_ls_abs_structure_details ; Flack x determined using 5550 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.021(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 725 _refine_ls_number_reflns 12036 _refine_ls_number_restraints 98 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0204 _refine_ls_R_factor_gt 0.0195 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+2.7862P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.0517 _reflns_Friedel_coverage 0.953 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.989 _reflns_number_gt 11687 _reflns_number_total 12036 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00737f1.cif _cod_data_source_block nd_ruc2s7 _cod_database_code 7721113 _shelx_shelxl_version_number 2019/1 _chemical_oxdiff_formula 'C29 H37 Cl2 N3 O2 Ru1 S1 ' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.752 _shelx_estimated_absorpt_t_min 0.519 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C26C-C20B \\sim C26B-C20B with sigma of 0.01 C27B-C26B \\sim C26C-C28C \\sim C28B-C26B \\sim C26C-C27C with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C26B \\sim C26C \\sim C27B \\sim C27C \\sim C28B \\sim C28C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C26C) = Uanis(C26B) 4. Rigid body (RIGU) restrains C26B, C26C, C27B, C27C, C28B, C28C with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Others Sof(C26C)=Sof(H26C)=Sof(C27C)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28C)= Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1) Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28B)= Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1) 6.a Free rotating group: O2(H2C,H2D), O2B(H2BC,H2BD) 6.b Ternary CH refined with riding coordinates: C1(H1), C26(H26), C1B(H1B), C26B(H26B), C26C(H26C) 6.c Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C18(H18C,H18D), C2B(H2BA,H2BB), C18B(H18A,H18B) 6.d Aromatic/amide H refined with riding coordinates: N3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24), C25(H25), N3B(H3B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B), C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B) 6.e Idealised Me refined as rotating group: C16(H16D,H16E,H16F), C19(H19D,H19E,H19F), C27(H27G,H27H,H27I), C28(H28G,H28H, H28I), C29(H29D,H29E,H29F), C16B(H16A,H16B,H16C), C19B(H19A,H19B,H19C), C27B(H27A,H27B,H27C), C27C(H27D,H27E,H27F), C28B(H28A,H28B,H28C), C28C(H28D, H28E,H28F), C29B(H29A,H29B,H29C) ; _shelx_res_file ; TITL nd_ruc2s7_a.res in Pna2(1) nd_ruc2s7.res created by SHELXL-2019/1 at 14:02:19 on 15-Jan-2025 REM Old TITL ND_RuC2S7 in Pnma REM SHELXT solution in Pna2(1): R1 0.065, Rweak 0.005, Alpha 0.010 REM 0.513 for 581 systematic absences, Orientation a'=-a, b'=c, c'=b REM Flack x = -0.006 ( 0.003 ) from 5503 Parsons' quotients REM Formula found by SHELXT: C56 N9 O2 S2 Cl4 Ru2 CELL 1.54184 18.78345 9.834792 32.041402 90 90 90 ZERR 8 0.000092 0.000048 0.000153 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H Cl N O Ru S UNIT 232 296 16 24 16 8 8 SADI 0.01 C26C C20B C26B C20B SADI 0.01 C27B C26B C26C C28C C28B C26B C26C C27C SIMU 0.01 0.02 2 C26B > C28C RIGU 0.01 0.01 C26B > C28C EADP C26C C26B L.S. 8 PLAN 10 SIZE 0.044 0.059 0.11 TEMP -173.17(16) CONF HTAB N3 Cl2 HTAB N3B Cl2B HTAB O2 Cl2 HTAB O2 Cl2B HTAB O2B Cl2 HTAB O2B Cl2B BOND list 4 MORE -1 BOND $H wpdb -1 fmap 2 53 acta REM REM REM WGHT 0.028600 2.786200 FVAR 1.44451 0.63568 RU1 6 0.333055 0.996224 0.614041 11.00000 0.01353 0.01111 = 0.02073 -0.00064 -0.00201 -0.00093 CL1 3 0.261488 0.899350 0.668790 11.00000 0.01979 0.02642 = 0.02390 -0.00022 0.00320 -0.00199 S1 7 0.231923 0.980271 0.570415 11.00000 0.01609 0.01270 = 0.02704 -0.00112 -0.00516 0.00112 O1 5 0.078904 0.290358 0.646010 11.00000 0.02331 0.02060 = 0.07226 -0.00679 0.01184 -0.00588 N1 4 0.344925 0.791265 0.596363 11.00000 0.01233 0.01447 = 0.02045 -0.00182 -0.00084 -0.00114 N2 4 0.291824 0.736120 0.570665 11.00000 0.01530 0.01304 = 0.02656 -0.00288 -0.00853 0.00034 N3 4 0.195670 0.756795 0.528363 11.00000 0.01908 0.01516 = 0.02830 -0.00456 -0.00641 0.00313 AFIX 43 H3 2 0.206543 0.674844 0.519367 11.00000 -1.20000 AFIX 0 C1 1 0.297979 0.586386 0.565943 11.00000 0.01959 0.01238 = 0.02906 -0.00370 -0.00622 0.00258 AFIX 13 H1 2 0.301292 0.561878 0.535716 11.00000 -1.20000 AFIX 0 C2 1 0.370070 0.560861 0.587638 11.00000 0.01614 0.01425 = 0.02977 -0.00298 -0.00434 0.00181 AFIX 23 H2A 2 0.365563 0.490316 0.609521 11.00000 -1.20000 H2B 2 0.406629 0.531891 0.567235 11.00000 -1.20000 AFIX 0 C3 1 0.388508 0.695310 0.606246 11.00000 0.01418 0.01684 = 0.01797 -0.00058 0.00076 0.00051 C4 1 0.450730 0.710436 0.634084 11.00000 0.01756 0.01203 = 0.02269 0.00076 -0.00449 -0.00093 C5 1 0.442620 0.751195 0.675272 11.00000 0.02034 0.02657 = 0.02698 -0.00279 -0.00209 0.00198 AFIX 43 H5 2 0.397026 0.775674 0.685674 11.00000 -1.20000 AFIX 0 C6 1 0.502094 0.755797 0.701180 11.00000 0.03298 0.03355 = 0.02698 -0.00447 -0.00831 0.00267 AFIX 43 H6 2 0.497052 0.782879 0.729486 11.00000 -1.20000 AFIX 0 C7 1 0.568530 0.721052 0.685833 11.00000 0.02442 0.02747 = 0.04137 -0.00457 -0.01625 0.00191 AFIX 43 H7 2 0.608926 0.724962 0.703632 11.00000 -1.20000 AFIX 0 C8 1 0.576444 0.680844 0.644919 11.00000 0.01551 0.02016 = 0.04474 -0.00287 -0.00360 0.00293 AFIX 43 H8 2 0.622305 0.658444 0.634478 11.00000 -1.20000 AFIX 0 C9 1 0.517473 0.673029 0.618934 11.00000 0.01577 0.01819 = 0.03077 0.00007 0.00023 0.00215 AFIX 43 H9 2 0.522569 0.642356 0.590979 11.00000 -1.20000 AFIX 0 C10 1 0.236103 0.512746 0.585925 11.00000 0.01850 0.01279 = 0.03258 -0.00175 -0.00680 0.00398 C11 1 0.203962 0.404716 0.565134 11.00000 0.02301 0.01718 = 0.03832 -0.00276 -0.01190 0.00197 AFIX 43 H11 2 0.218593 0.383089 0.537540 11.00000 -1.20000 AFIX 0 C12 1 0.150772 0.327787 0.584036 11.00000 0.02055 0.01586 = 0.05186 -0.00158 -0.01195 -0.00037 AFIX 43 H12 2 0.129374 0.254241 0.569471 11.00000 -1.20000 AFIX 0 C13 1 0.129288 0.359266 0.624225 11.00000 0.01728 0.01655 = 0.06070 -0.00612 0.00354 0.00258 C14 1 0.159735 0.470846 0.644798 11.00000 0.02894 0.02301 = 0.05947 -0.01414 0.01375 -0.00242 AFIX 43 H14 2 0.143836 0.494885 0.671959 11.00000 -1.20000 AFIX 0 C15 1 0.212692 0.545968 0.625800 11.00000 0.02605 0.01656 = 0.04959 -0.01290 0.00585 -0.00395 AFIX 43 H15 2 0.233288 0.620923 0.640082 11.00000 -1.20000 AFIX 0 C16 1 0.053645 0.165726 0.628528 11.00000 0.03078 0.02019 = 0.08817 -0.00715 0.01191 -0.00724 AFIX 137 H16D 2 0.018979 0.124343 0.647531 11.00000 -1.50000 H16E 2 0.093757 0.103388 0.624476 11.00000 -1.50000 H16F 2 0.030874 0.183959 0.601584 11.00000 -1.50000 AFIX 0 C17 1 0.239640 0.814779 0.555167 11.00000 0.01477 0.01473 = 0.02361 0.00138 -0.00004 0.00102 C18 1 0.130273 0.818759 0.512545 11.00000 0.01576 0.01843 = 0.02591 0.00104 -0.00482 0.00205 AFIX 23 H18C 2 0.139602 0.863562 0.485423 11.00000 -1.20000 H18D 2 0.112984 0.888416 0.532415 11.00000 -1.20000 AFIX 0 C19 1 0.074536 0.708431 0.507193 11.00000 0.01814 0.02288 = 0.04024 0.00120 -0.00784 -0.00185 AFIX 137 H19D 2 0.068576 0.659369 0.533584 11.00000 -1.50000 H19E 2 0.089909 0.644851 0.485435 11.00000 -1.50000 H19F 2 0.029127 0.749823 0.499103 11.00000 -1.50000 AFIX 0 C20 1 0.367541 1.161826 0.656961 11.00000 0.04839 0.01554 = 0.02511 -0.00384 -0.00520 -0.01177 C21 1 0.426189 1.072043 0.650203 11.00000 0.03006 0.02312 = 0.04050 0.00444 -0.02125 -0.01290 AFIX 43 H21 2 0.451105 1.034712 0.673321 11.00000 -1.20000 AFIX 0 C22 1 0.446839 1.039235 0.609599 11.00000 0.01380 0.01711 = 0.05270 0.00698 -0.00584 -0.00689 AFIX 43 H22 2 0.484596 0.976194 0.605759 11.00000 -1.20000 AFIX 0 C23 1 0.413696 1.096273 0.573702 11.00000 0.02008 0.01278 = 0.03673 0.00452 0.00405 -0.00683 C24 1 0.355829 1.184149 0.580811 11.00000 0.02188 0.01301 = 0.02595 0.00248 -0.00035 -0.00421 AFIX 43 H24 2 0.331744 1.223041 0.557633 11.00000 -1.20000 AFIX 0 C25 1 0.332625 1.216003 0.621817 11.00000 0.02786 0.01177 = 0.02805 -0.00289 -0.00066 -0.00408 AFIX 43 H25 2 0.292980 1.274701 0.625602 11.00000 -1.20000 AFIX 0 C26 1 0.340267 1.198089 0.700288 11.00000 0.09380 0.03102 = 0.02209 -0.00574 0.00059 -0.01771 AFIX 13 H26 2 0.287276 1.188337 0.700015 11.00000 -1.20000 AFIX 0 C27 1 0.357666 1.348722 0.709017 11.00000 0.11798 0.03282 = 0.03484 -0.01146 -0.00329 -0.01630 AFIX 137 H27G 2 0.333712 1.406125 0.688332 11.00000 -1.50000 H27H 2 0.409234 1.362687 0.707220 11.00000 -1.50000 H27I 2 0.341106 1.373049 0.737043 11.00000 -1.50000 AFIX 0 C28 1 0.369140 1.105894 0.734310 11.00000 0.16451 0.04331 = 0.02499 0.00255 -0.01623 -0.01800 AFIX 137 H28G 2 0.420389 1.121383 0.737516 11.00000 -1.50000 H28H 2 0.360707 1.010754 0.726678 11.00000 -1.50000 H28I 2 0.344964 1.126030 0.760700 11.00000 -1.50000 AFIX 0 C29 1 0.437011 1.059059 0.530188 11.00000 0.03324 0.02376 = 0.04935 -0.00038 0.01744 0.00013 AFIX 137 H29D 2 0.400928 1.089073 0.510109 11.00000 -1.50000 H29E 2 0.442835 0.960246 0.528206 11.00000 -1.50000 H29F 2 0.482437 1.103650 0.523943 11.00000 -1.50000 AFIX 0 RU1B 6 0.409775 -0.006726 0.357900 11.00000 0.01479 0.01173 = 0.01995 0.00021 -0.00064 -0.00149 CL1B 3 0.480084 0.084277 0.301726 11.00000 0.02705 0.02616 = 0.02685 0.00039 0.00733 -0.00619 S1B 7 0.512380 0.012039 0.400411 11.00000 0.01663 0.01220 = 0.02961 -0.00111 -0.00488 0.00161 O1B 5 0.663396 0.709082 0.328951 11.00000 0.02419 0.01845 = 0.03013 -0.00016 0.00466 -0.00295 N1B 4 0.398596 0.198542 0.374396 11.00000 0.01456 0.01367 = 0.02051 0.00003 -0.00173 -0.00156 N2B 4 0.450532 0.254644 0.400702 11.00000 0.01561 0.01148 = 0.02722 -0.00121 -0.00467 0.00045 N3B 4 0.547454 0.236443 0.443079 11.00000 0.01774 0.01375 = 0.02831 -0.00175 -0.00473 0.00295 AFIX 43 H3B 2 0.535460 0.317244 0.452553 11.00000 -1.20000 AFIX 0 C1B 1 0.443266 0.404101 0.405406 11.00000 0.01791 0.01241 = 0.02564 -0.00278 -0.00119 0.00287 AFIX 13 H1B 2 0.438523 0.428150 0.435602 11.00000 -1.20000 AFIX 0 C2B 1 0.372278 0.428774 0.382838 11.00000 0.01857 0.01626 = 0.02984 -0.00051 -0.00304 0.00266 AFIX 23 H2BA 2 0.334908 0.457600 0.402749 11.00000 -1.20000 H2BB 2 0.377496 0.499313 0.361008 11.00000 -1.20000 AFIX 0 C3B 1 0.354578 0.293924 0.363935 11.00000 0.01530 0.01540 = 0.02027 0.00378 0.00182 -0.00026 C4B 1 0.293668 0.278726 0.335543 11.00000 0.01852 0.01368 = 0.02814 0.00439 -0.00393 -0.00244 C5B 1 0.226935 0.321244 0.349597 11.00000 0.01947 0.01794 = 0.03791 0.00354 -0.00373 0.00160 AFIX 43 H5B 2 0.221704 0.355988 0.377091 11.00000 -1.20000 AFIX 0 C6B 1 0.168059 0.312761 0.323348 11.00000 0.01992 0.02068 = 0.05565 0.00815 -0.01224 0.00002 AFIX 43 H6B 2 0.122289 0.339044 0.333046 11.00000 -1.20000 AFIX 0 C7B 1 0.176876 0.265630 0.282963 11.00000 0.03319 0.02464 = 0.04985 0.01330 -0.02278 -0.00616 AFIX 43 H7B 2 0.136831 0.259789 0.264942 11.00000 -1.20000 AFIX 0 C8B 1 0.242875 0.227155 0.268599 11.00000 0.04529 0.03036 = 0.02799 0.00815 -0.01476 -0.00766 AFIX 43 H8B 2 0.248123 0.196622 0.240639 11.00000 -1.20000 AFIX 0 C9B 1 0.302125 0.232609 0.294744 11.00000 0.02771 0.02671 = 0.02601 0.00542 -0.00229 -0.00251 AFIX 43 H9B 2 0.347617 0.205264 0.284875 11.00000 -1.20000 AFIX 0 C10B 1 0.505702 0.479400 0.386490 11.00000 0.01611 0.01214 = 0.02524 0.00002 -0.00430 0.00289 C11B 1 0.530588 0.448752 0.346465 11.00000 0.02496 0.01714 = 0.02589 -0.00311 -0.00235 0.00007 AFIX 43 H11B 2 0.510935 0.374190 0.331547 11.00000 -1.20000 AFIX 0 C12B 1 0.583728 0.526586 0.328499 11.00000 0.02977 0.01987 = 0.02284 -0.00247 0.00425 0.00203 AFIX 43 H12B 2 0.600516 0.505053 0.301323 11.00000 -1.20000 AFIX 0 C13B 1 0.612845 0.636780 0.350140 11.00000 0.01877 0.01537 = 0.02697 0.00413 0.00045 0.00293 C14B 1 0.590209 0.665842 0.390373 11.00000 0.02132 0.01579 = 0.02677 -0.00174 -0.00489 0.00032 AFIX 43 H14B 2 0.610708 0.738968 0.405567 11.00000 -1.20000 AFIX 0 C15B 1 0.536901 0.586028 0.408151 11.00000 0.01923 0.01932 = 0.02045 -0.00150 -0.00268 0.00185 AFIX 43 H15B 2 0.521553 0.605124 0.435787 11.00000 -1.20000 AFIX 0 C16B 1 0.688668 0.830862 0.348493 11.00000 0.02838 0.02019 = 0.03888 -0.00138 0.00500 -0.00473 AFIX 137 H16A 2 0.710963 0.808135 0.375251 11.00000 -1.50000 H16B 2 0.648609 0.892784 0.353265 11.00000 -1.50000 H16C 2 0.723721 0.874985 0.330333 11.00000 -1.50000 AFIX 0 C17B 1 0.503607 0.177231 0.415933 11.00000 0.01490 0.01530 = 0.02113 0.00074 0.00032 -0.00062 C18B 1 0.613742 0.177679 0.458284 11.00000 0.01662 0.01717 = 0.03088 0.00126 -0.00468 0.00099 AFIX 23 H18A 2 0.630933 0.107548 0.438543 11.00000 -1.20000 H18B 2 0.605872 0.134073 0.485748 11.00000 -1.20000 AFIX 0 C19B 1 0.668093 0.289309 0.462291 11.00000 0.02018 0.02381 = 0.04094 -0.00141 -0.00662 0.00043 AFIX 137 H19A 2 0.651654 0.356211 0.482807 11.00000 -1.50000 H19B 2 0.674485 0.333806 0.435182 11.00000 -1.50000 H19C 2 0.713538 0.250616 0.471493 11.00000 -1.50000 AFIX 0 C20B 1 0.372667 -0.175463 0.316248 11.00000 0.03090 0.01780 = 0.02673 -0.00526 0.00020 -0.00978 C21B 1 0.315578 -0.083733 0.322811 11.00000 0.02001 0.02171 = 0.03081 0.00147 -0.00641 -0.00901 AFIX 43 H21B 2 0.290437 -0.047526 0.299608 11.00000 -1.20000 AFIX 0 C22B 1 0.296006 -0.046088 0.363650 11.00000 0.01643 0.01761 = 0.03729 0.00324 -0.00083 -0.00602 AFIX 43 H22B 2 0.258979 0.018631 0.367302 11.00000 -1.20000 AFIX 0 C23B 1 0.329744 -0.101581 0.399741 11.00000 0.02019 0.01527 = 0.02873 0.00089 0.00218 -0.00664 C24B 1 0.386754 -0.191466 0.392369 11.00000 0.02421 0.01215 = 0.02899 0.00324 -0.00201 -0.00517 AFIX 43 H24B 2 0.411258 -0.229022 0.415603 11.00000 -1.20000 AFIX 0 C25B 1 0.409020 -0.228124 0.351490 11.00000 0.02538 0.00977 = 0.03687 -0.00206 0.00005 -0.00432 AFIX 43 H25B 2 0.448248 -0.287891 0.347788 11.00000 -1.20000 AFIX 0 PART 1 C26B 1 0.388001 -0.205052 0.270264 21.00000 0.02776 0.02775 = 0.02355 -0.00346 -0.00497 0.00357 AFIX 13 H26B 2 0.387423 -0.117301 0.254501 21.00000 -1.20000 AFIX 0 PART 2 C26C 1 0.406117 -0.228957 0.275613 -21.00000 0.02776 0.02775 = 0.02355 -0.00346 -0.00497 0.00357 AFIX 13 H26C 2 0.459163 -0.223367 0.277632 -21.00000 -1.20000 AFIX 0 PART 1 C27B 1 0.460978 -0.269890 0.265423 21.00000 0.04403 0.04795 = 0.02648 -0.00521 -0.00251 0.00862 AFIX 137 H27A 2 0.461507 -0.358133 0.279627 21.00000 -1.50000 H27B 2 0.497130 -0.210437 0.277805 21.00000 -1.50000 H27C 2 0.471354 -0.282910 0.235716 21.00000 -1.50000 AFIX 0 PART 2 C27C 1 0.380312 -0.138467 0.240148 -21.00000 0.06239 0.03310 = 0.02235 -0.00596 -0.00726 0.00051 AFIX 137 H27D 2 0.328273 -0.142936 0.238425 -21.00000 -1.50000 H27E 2 0.401026 -0.169801 0.213775 -21.00000 -1.50000 H27F 2 0.395026 -0.044419 0.245416 -21.00000 -1.50000 AFIX 0 PART 1 C28B 1 0.329930 -0.297313 0.252800 21.00000 0.04586 0.06891 = 0.03539 -0.01997 -0.00638 -0.01405 AFIX 137 H28A 2 0.340611 -0.319027 0.223613 21.00000 -1.50000 H28B 2 0.283895 -0.250721 0.254428 21.00000 -1.50000 H28C 2 0.327971 -0.381471 0.269136 21.00000 -1.50000 AFIX 0 PART 2 C28C 1 0.383869 -0.377190 0.268611 -21.00000 0.06388 0.02936 = 0.03015 -0.01244 0.00312 0.00207 AFIX 137 H28D 2 0.408200 -0.435598 0.288875 -21.00000 -1.50000 H28E 2 0.396935 -0.405060 0.240263 -21.00000 -1.50000 H28F 2 0.332251 -0.385669 0.272221 -21.00000 -1.50000 AFIX 0 PART 0 C29B 1 0.307489 -0.060925 0.442865 11.00000 0.03219 0.02692 = 0.03038 -0.00039 0.00830 -0.00148 AFIX 137 H29A 2 0.300840 0.037843 0.443965 11.00000 -1.50000 H29B 2 0.344411 -0.087732 0.462847 11.00000 -1.50000 H29C 2 0.262656 -0.106289 0.449995 11.00000 -1.50000 AFIX 0 CL2 3 0.250091 0.566196 0.455546 11.00000 0.02079 0.02251 = 0.02640 -0.00217 -0.00263 0.00051 CL2B 3 0.496005 0.430176 0.515573 11.00000 0.02094 0.02180 = 0.02534 -0.00268 -0.00014 0.00043 AFIX 6 O2 5 0.400590 0.684578 0.488051 11.00000 0.02886 0.03390 = 0.05047 0.01137 -0.00703 -0.00525 H2C 2 0.358713 0.657243 0.479808 11.00000 -1.50000 H2D 2 0.420292 0.612480 0.498631 11.00000 -1.50000 AFIX 6 O2B 5 0.343251 0.312632 0.485905 11.00000 0.02729 0.03114 = 0.04899 0.01240 -0.00614 -0.00543 H2BC 2 0.321806 0.386966 0.478184 11.00000 -1.50000 H2BD 2 0.382222 0.340493 0.497852 11.00000 -1.50000 AFIX 0 HKLF 4 REM nd_ruc2s7_a.res in Pna2(1) REM wR2 = 0.0517, GooF = S = 1.045, Restrained GooF = 1.043 for all data REM R1 = 0.0195 for 11687 Fo > 4sig(Fo) and 0.0204 for all 12036 data REM 725 parameters refined using 98 restraints END WGHT 0.0286 2.7859 REM Highest difference peak 0.579, deepest hole -0.678, 1-sigma level 0.049 Q1 1 0.3344 0.9739 0.6398 11.00000 0.05 0.58 Q2 1 0.3834 0.6261 0.5979 11.00000 0.05 0.24 Q3 1 0.2416 0.8946 0.5624 11.00000 0.05 0.24 Q4 1 0.2469 0.4448 0.4607 11.00000 0.05 0.23 Q5 1 0.3374 1.0195 0.5767 11.00000 0.05 0.22 Q6 1 0.4178 -0.0396 0.3372 11.00000 0.05 0.22 Q7 1 0.3412 0.9865 0.5781 11.00000 0.05 0.22 Q8 1 0.4955 0.5628 0.5194 11.00000 0.05 0.22 Q9 1 0.5782 0.7443 0.6607 11.00000 0.05 0.21 Q10 1 0.3527 1.1928 0.6808 11.00000 0.05 0.21 ; _shelx_res_checksum 72907 _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a MITIGEN holder' _olex2_submission_original_sample_id NDB_250114_Sc_RuC2S7b _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_diffrn_reflns_filtered 73957 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.550 _oxdiff_exptl_absorpt_empirical_full_min 0.789 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' 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 Ru1 Ru 0.33305(2) 0.99622(2) 0.61404(2) 0.01512(6) Uani 1 1 d . . . . . Cl1 Cl 0.26149(4) 0.89935(8) 0.66879(2) 0.02337(15) Uani 1 1 d . . . . . S1 S 0.23192(4) 0.98027(7) 0.57041(2) 0.01861(15) Uani 1 1 d . . . . . O1 O 0.07890(13) 0.2904(3) 0.64601(10) 0.0387(7) Uani 1 1 d . . . . . N1 N 0.34492(12) 0.7913(2) 0.59636(8) 0.0158(5) Uani 1 1 d . . . . . N2 N 0.29182(13) 0.7361(2) 0.57067(9) 0.0183(5) Uani 1 1 d . . . . . N3 N 0.19567(13) 0.7568(3) 0.52836(9) 0.0208(6) Uani 1 1 d . . . . . H3 H 0.206543 0.674844 0.519367 0.025 Uiso 1 1 calc R U . . . C1 C 0.29798(16) 0.5864(3) 0.56594(10) 0.0203(6) Uani 1 1 d . . . . . H1 H 0.301292 0.561878 0.535716 0.024 Uiso 1 1 calc R U . . . C2 C 0.37007(15) 0.5609(3) 0.58764(10) 0.0201(6) Uani 1 1 d . . . . . H2A H 0.365563 0.490316 0.609521 0.024 Uiso 1 1 calc R U . . . H2B H 0.406629 0.531891 0.567235 0.024 Uiso 1 1 calc R U . . . C3 C 0.38851(14) 0.6953(3) 0.60625(9) 0.0163(6) Uani 1 1 d . . . . . C4 C 0.45073(15) 0.7104(3) 0.63408(10) 0.0174(6) Uani 1 1 d . . . . . C5 C 0.44262(17) 0.7512(3) 0.67527(11) 0.0246(7) Uani 1 1 d . . . . . H5 H 0.397026 0.775674 0.685674 0.030 Uiso 1 1 calc R U . . . C6 C 0.5021(2) 0.7558(4) 0.70118(13) 0.0312(8) Uani 1 1 d . . . . . H6 H 0.497052 0.782879 0.729486 0.037 Uiso 1 1 calc R U . . . C7 C 0.56853(19) 0.7211(4) 0.68583(12) 0.0311(8) Uani 1 1 d . . . . . H7 H 0.608926 0.724962 0.703632 0.037 Uiso 1 1 calc R U . . . C8 C 0.57644(17) 0.6808(3) 0.64492(12) 0.0268(7) Uani 1 1 d . . . . . H8 H 0.622305 0.658444 0.634478 0.032 Uiso 1 1 calc R U . . . C9 C 0.51747(15) 0.6730(3) 0.61893(11) 0.0216(6) Uani 1 1 d . . . . . H9 H 0.522569 0.642356 0.590979 0.026 Uiso 1 1 calc R U . . . C10 C 0.23610(17) 0.5127(3) 0.58592(12) 0.0213(7) Uani 1 1 d . . . . . C11 C 0.20396(17) 0.4047(3) 0.56513(11) 0.0262(7) Uani 1 1 d . . . . . H11 H 0.218593 0.383089 0.537540 0.031 Uiso 1 1 calc R U . . . C12 C 0.15077(17) 0.3278(3) 0.58404(12) 0.0294(7) Uani 1 1 d . . . . . H12 H 0.129374 0.254241 0.569471 0.035 Uiso 1 1 calc R U . . . C13 C 0.12929(17) 0.3593(3) 0.62422(13) 0.0315(8) Uani 1 1 d . . . . . C14 C 0.1597(2) 0.4708(4) 0.64480(15) 0.0371(9) Uani 1 1 d . . . . . H14 H 0.143836 0.494885 0.671959 0.045 Uiso 1 1 calc R U . . . C15 C 0.21269(18) 0.5460(3) 0.62580(12) 0.0307(8) Uani 1 1 d . . . . . H15 H 0.233288 0.620923 0.640082 0.037 Uiso 1 1 calc R U . . . C16 C 0.0536(2) 0.1657(4) 0.62853(17) 0.0464(11) Uani 1 1 d . . . . . H16D H 0.018979 0.124343 0.647531 0.070 Uiso 1 1 calc R U . . . H16E H 0.093757 0.103388 0.624476 0.070 Uiso 1 1 calc R U . . . H16F H 0.030874 0.183959 0.601584 0.070 Uiso 1 1 calc R U . . . C17 C 0.23964(15) 0.8148(3) 0.55517(10) 0.0177(6) Uani 1 1 d . . . . . C18 C 0.13027(15) 0.8188(3) 0.51255(10) 0.0200(6) Uani 1 1 d . . . . . H18C H 0.139602 0.863562 0.485423 0.024 Uiso 1 1 calc R U . . . H18D H 0.112984 0.888416 0.532415 0.024 Uiso 1 1 calc R U . . . C19 C 0.07454(17) 0.7084(3) 0.50719(12) 0.0271(7) Uani 1 1 d . . . . . H19D H 0.068576 0.659369 0.533584 0.041 Uiso 1 1 calc R U . . . H19E H 0.089909 0.644851 0.485435 0.041 Uiso 1 1 calc R U . . . H19F H 0.029127 0.749823 0.499103 0.041 Uiso 1 1 calc R U . . . C20 C 0.3675(2) 1.1618(3) 0.65696(11) 0.0297(7) Uani 1 1 d . . . . . C21 C 0.42619(19) 1.0720(4) 0.65020(12) 0.0312(8) Uani 1 1 d . . . . . H21 H 0.451105 1.034712 0.673321 0.037 Uiso 1 1 calc R U . . . C22 C 0.44684(15) 1.0392(3) 0.60960(12) 0.0279(7) Uani 1 1 d . . . . . H22 H 0.484596 0.976194 0.605759 0.033 Uiso 1 1 calc R U . . . C23 C 0.41370(16) 1.0963(3) 0.57370(11) 0.0232(7) Uani 1 1 d . . . . . C24 C 0.35583(16) 1.1841(3) 0.58081(10) 0.0203(6) Uani 1 1 d . . . . . H24 H 0.331744 1.223041 0.557633 0.024 Uiso 1 1 calc R U . . . C25 C 0.33263(17) 1.2160(3) 0.62182(11) 0.0226(7) Uani 1 1 d . . . . . H25 H 0.292980 1.274701 0.625602 0.027 Uiso 1 1 calc R U . . . C26 C 0.3403(3) 1.1981(4) 0.70029(12) 0.0490(12) Uani 1 1 d . . . . . H26 H 0.287276 1.188337 0.700015 0.059 Uiso 1 1 calc R U . . . C27 C 0.3577(3) 1.3487(5) 0.70902(15) 0.0619(15) Uani 1 1 d . . . . . H27G H 0.333712 1.406125 0.688332 0.093 Uiso 1 1 calc R U . . . H27H H 0.409234 1.362687 0.707220 0.093 Uiso 1 1 calc R U . . . H27I H 0.341106 1.373049 0.737043 0.093 Uiso 1 1 calc R U . . . C28 C 0.3691(4) 1.1059(5) 0.73431(14) 0.078(2) Uani 1 1 d . . . . . H28G H 0.420389 1.121383 0.737516 0.116 Uiso 1 1 calc R U . . . H28H H 0.360707 1.010754 0.726678 0.116 Uiso 1 1 calc R U . . . H28I H 0.344964 1.126030 0.760700 0.116 Uiso 1 1 calc R U . . . C29 C 0.4370(2) 1.0591(4) 0.53019(13) 0.0355(8) Uani 1 1 d . . . . . H29D H 0.400928 1.089073 0.510109 0.053 Uiso 1 1 calc R U . . . H29E H 0.442835 0.960246 0.528206 0.053 Uiso 1 1 calc R U . . . H29F H 0.482437 1.103650 0.523943 0.053 Uiso 1 1 calc R U . . . Ru1B Ru 0.40977(2) -0.00673(2) 0.35790(2) 0.01549(6) Uani 1 1 d . . . . . Cl1B Cl 0.48008(4) 0.08428(8) 0.30173(3) 0.02669(16) Uani 1 1 d . . . . . S1B S 0.51238(4) 0.01204(7) 0.40041(3) 0.01948(16) Uani 1 1 d . . . . . O1B O 0.66340(12) 0.7091(2) 0.32895(7) 0.0243(5) Uani 1 1 d . . . . . N1B N 0.39860(13) 0.1985(2) 0.37440(8) 0.0162(5) Uani 1 1 d . . . . . N2B N 0.45053(13) 0.2546(2) 0.40070(9) 0.0181(5) Uani 1 1 d . . . . . N3B N 0.54745(14) 0.2364(3) 0.44308(9) 0.0199(5) Uani 1 1 d . . . . . H3B H 0.535460 0.317244 0.452553 0.024 Uiso 1 1 calc R U . . . C1B C 0.44327(15) 0.4041(3) 0.40541(10) 0.0187(6) Uani 1 1 d . . . . . H1B H 0.438523 0.428150 0.435602 0.022 Uiso 1 1 calc R U . . . C2B C 0.37228(16) 0.4288(3) 0.38284(10) 0.0216(6) Uani 1 1 d . . . . . H2BA H 0.334908 0.457600 0.402749 0.026 Uiso 1 1 calc R U . . . H2BB H 0.377496 0.499313 0.361008 0.026 Uiso 1 1 calc R U . . . C3B C 0.35458(15) 0.2939(3) 0.36393(9) 0.0170(6) Uani 1 1 d . . . . . C4B C 0.29367(16) 0.2787(3) 0.33554(10) 0.0201(6) Uani 1 1 d . . . . . C5B C 0.22694(16) 0.3212(3) 0.34960(11) 0.0251(7) Uani 1 1 d . . . . . H5B H 0.221704 0.355988 0.377091 0.030 Uiso 1 1 calc R U . . . C6B C 0.16806(18) 0.3128(3) 0.32335(13) 0.0321(8) Uani 1 1 d . . . . . H6B H 0.122289 0.339044 0.333046 0.039 Uiso 1 1 calc R U . . . C7B C 0.1769(2) 0.2656(4) 0.28296(13) 0.0359(9) Uani 1 1 d . . . . . H7B H 0.136831 0.259789 0.264942 0.043 Uiso 1 1 calc R U . . . C8B C 0.2429(2) 0.2272(4) 0.26860(13) 0.0345(8) Uani 1 1 d . . . . . H8B H 0.248123 0.196622 0.240639 0.041 Uiso 1 1 calc R U . . . C9B C 0.30212(18) 0.2326(3) 0.29474(11) 0.0268(7) Uani 1 1 d . . . . . H9B H 0.347617 0.205264 0.284875 0.032 Uiso 1 1 calc R U . . . C10B C 0.50570(16) 0.4794(3) 0.38649(10) 0.0178(6) Uani 1 1 d . . . . . C11B C 0.53059(17) 0.4488(3) 0.34647(10) 0.0227(6) Uani 1 1 d . . . . . H11B H 0.510935 0.374190 0.331547 0.027 Uiso 1 1 calc R U . . . C12B C 0.58373(18) 0.5266(3) 0.32850(11) 0.0242(6) Uani 1 1 d . . . . . H12B H 0.600516 0.505053 0.301323 0.029 Uiso 1 1 calc R U . . . C13B C 0.61285(15) 0.6368(3) 0.35014(10) 0.0204(6) Uani 1 1 d . . . . . C14B C 0.59021(16) 0.6658(3) 0.39037(10) 0.0213(6) Uani 1 1 d . . . . . H14B H 0.610708 0.738968 0.405567 0.026 Uiso 1 1 calc R U . . . C15B C 0.53690(15) 0.5860(3) 0.40815(9) 0.0197(6) Uani 1 1 d . . . . . H15B H 0.521553 0.605124 0.435787 0.024 Uiso 1 1 calc R U . . . C16B C 0.68867(18) 0.8309(3) 0.34849(12) 0.0292(7) Uani 1 1 d . . . . . H16A H 0.710963 0.808135 0.375251 0.044 Uiso 1 1 calc R U . . . H16B H 0.648609 0.892784 0.353265 0.044 Uiso 1 1 calc R U . . . H16C H 0.723721 0.874985 0.330333 0.044 Uiso 1 1 calc R U . . . C17B C 0.50361(15) 0.1772(3) 0.41593(9) 0.0171(6) Uani 1 1 d . . . . . C18B C 0.61374(15) 0.1777(3) 0.45828(11) 0.0216(6) Uani 1 1 d . . . . . H18A H 0.630933 0.107548 0.438543 0.026 Uiso 1 1 calc R U . . . H18B H 0.605872 0.134073 0.485748 0.026 Uiso 1 1 calc R U . . . C19B C 0.66809(16) 0.2893(3) 0.46229(12) 0.0283(7) Uani 1 1 d . . . . . H19A H 0.651654 0.356211 0.482807 0.042 Uiso 1 1 calc R U . . . H19B H 0.674485 0.333806 0.435182 0.042 Uiso 1 1 calc R U . . . H19C H 0.713538 0.250616 0.471493 0.042 Uiso 1 1 calc R U . . . C20B C 0.37267(18) -0.1755(3) 0.31625(10) 0.0251(7) Uani 1 1 d D . . . . C21B C 0.31558(17) -0.0837(3) 0.32281(11) 0.0242(7) Uani 1 1 d . . . . . H21B H 0.290437 -0.047526 0.299608 0.029 Uiso 1 1 calc R U . . . C22B C 0.29601(15) -0.0461(3) 0.36365(11) 0.0238(6) Uani 1 1 d . . . . . H22B H 0.258979 0.018631 0.367302 0.029 Uiso 1 1 calc R U . . . C23B C 0.32974(16) -0.1016(3) 0.39974(10) 0.0214(6) Uani 1 1 d . . . . . C24B C 0.38675(17) -0.1915(3) 0.39237(10) 0.0218(6) Uani 1 1 d . . . . . H24B H 0.411258 -0.229022 0.415603 0.026 Uiso 1 1 calc R U . . . C25B C 0.40902(16) -0.2281(3) 0.35149(12) 0.0240(7) Uani 1 1 d . . . . . H25B H 0.448248 -0.287891 0.347788 0.029 Uiso 1 1 calc R U . . . C26B C 0.3880(3) -0.2051(7) 0.27026(19) 0.0263(15) Uani 0.636(7) 1 d D U P A 1 H26B H 0.387423 -0.117301 0.254501 0.032 Uiso 0.636(7) 1 calc R U P A 1 C26C C 0.4061(7) -0.2290(10) 0.2756(3) 0.0263(15) Uani 0.364(7) 1 d D U P A 2 H26C H 0.459163 -0.223367 0.277632 0.032 Uiso 0.364(7) 1 calc R U P A 2 C27B C 0.4610(3) -0.2699(7) 0.26542(18) 0.0395(15) Uani 0.636(7) 1 d D U P A 1 H27A H 0.461507 -0.358133 0.279627 0.059 Uiso 0.636(7) 1 calc R U P A 1 H27B H 0.497130 -0.210437 0.277805 0.059 Uiso 0.636(7) 1 calc R U P A 1 H27C H 0.471354 -0.282910 0.235716 0.059 Uiso 0.636(7) 1 calc R U P A 1 C27C C 0.3803(7) -0.1385(10) 0.2401(3) 0.039(3) Uani 0.364(7) 1 d D U P A 2 H27D H 0.328273 -0.142936 0.238425 0.059 Uiso 0.364(7) 1 calc R U P A 2 H27E H 0.401026 -0.169801 0.213775 0.059 Uiso 0.364(7) 1 calc R U P A 2 H27F H 0.395026 -0.044419 0.245416 0.059 Uiso 0.364(7) 1 calc R U P A 2 C28B C 0.3299(4) -0.2973(8) 0.2528(2) 0.0501(19) Uani 0.636(7) 1 d D U P A 1 H28A H 0.340611 -0.319027 0.223613 0.075 Uiso 0.636(7) 1 calc R U P A 1 H28B H 0.283895 -0.250721 0.254428 0.075 Uiso 0.636(7) 1 calc R U P A 1 H28C H 0.327971 -0.381471 0.269136 0.075 Uiso 0.636(7) 1 calc R U P A 1 C28C C 0.3839(7) -0.3772(10) 0.2686(3) 0.041(3) Uani 0.364(7) 1 d D U P A 2 H28D H 0.408200 -0.435598 0.288875 0.062 Uiso 0.364(7) 1 calc R U P A 2 H28E H 0.396935 -0.405060 0.240263 0.062 Uiso 0.364(7) 1 calc R U P A 2 H28F H 0.332251 -0.385669 0.272221 0.062 Uiso 0.364(7) 1 calc R U P A 2 C29B C 0.3075(2) -0.0609(4) 0.44286(11) 0.0298(7) Uani 1 1 d . . . . . H29A H 0.300840 0.037843 0.443965 0.045 Uiso 1 1 calc R U . . . H29B H 0.344411 -0.087732 0.462847 0.045 Uiso 1 1 calc R U . . . H29C H 0.262656 -0.106289 0.449995 0.045 Uiso 1 1 calc R U . . . Cl2 Cl 0.25009(4) 0.56620(8) 0.45555(2) 0.02324(14) Uani 1 1 d . . . . . Cl2B Cl 0.49600(4) 0.43018(7) 0.51557(2) 0.02269(14) Uani 1 1 d . . . . . O2 O 0.40059(14) 0.6846(3) 0.48805(10) 0.0377(6) Uani 1 1 d G . . . . H2C H 0.358713 0.657243 0.479808 0.057 Uiso 1 1 d G U . . . H2D H 0.420292 0.612480 0.498631 0.057 Uiso 1 1 d G U . . . O2B O 0.34325(13) 0.3126(3) 0.48590(9) 0.0358(6) Uani 1 1 d G . . . . H2BC H 0.321806 0.386966 0.478184 0.054 Uiso 1 1 d G U . . . H2BD H 0.382222 0.340493 0.497852 0.054 Uiso 1 1 d G U . . . 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 0.01353(10) 0.01111(10) 0.02073(11) -0.00064(8) -0.00201(8) -0.00093(7) Cl1 0.0198(3) 0.0264(4) 0.0239(3) -0.0002(3) 0.0032(3) -0.0020(3) S1 0.0161(3) 0.0127(3) 0.0270(4) -0.0011(3) -0.0052(3) 0.0011(3) O1 0.0233(12) 0.0206(12) 0.072(2) -0.0068(13) 0.0118(12) -0.0059(10) N1 0.0123(10) 0.0145(12) 0.0205(12) -0.0018(10) -0.0008(9) -0.0011(9) N2 0.0153(11) 0.0130(11) 0.0266(14) -0.0029(10) -0.0085(10) 0.0003(9) N3 0.0191(12) 0.0152(12) 0.0283(15) -0.0046(10) -0.0064(11) 0.0031(10) C1 0.0196(14) 0.0124(13) 0.0291(16) -0.0037(12) -0.0062(12) 0.0026(11) C2 0.0161(13) 0.0142(14) 0.0298(16) -0.0030(12) -0.0043(12) 0.0018(11) C3 0.0142(12) 0.0168(13) 0.0180(14) -0.0006(11) 0.0008(11) 0.0005(10) C4 0.0176(13) 0.0120(13) 0.0227(15) 0.0008(11) -0.0045(11) -0.0009(11) C5 0.0203(15) 0.0266(17) 0.0270(18) -0.0028(13) -0.0021(13) 0.0020(12) C6 0.0330(18) 0.0336(19) 0.0270(18) -0.0045(14) -0.0083(15) 0.0027(15) C7 0.0244(16) 0.0275(17) 0.041(2) -0.0046(15) -0.0162(15) 0.0019(14) C8 0.0155(14) 0.0202(16) 0.045(2) -0.0029(14) -0.0036(14) 0.0029(12) C9 0.0158(13) 0.0182(14) 0.0308(17) 0.0001(13) 0.0002(12) 0.0022(11) C10 0.0185(15) 0.0128(14) 0.0326(19) -0.0018(12) -0.0068(13) 0.0040(11) C11 0.0230(15) 0.0172(15) 0.0383(18) -0.0028(13) -0.0119(13) 0.0020(12) C12 0.0205(15) 0.0159(15) 0.052(2) -0.0016(14) -0.0119(15) -0.0004(12) C13 0.0173(14) 0.0166(15) 0.061(2) -0.0061(15) 0.0035(15) 0.0026(12) C14 0.0289(18) 0.0230(16) 0.059(3) -0.0141(18) 0.0138(17) -0.0024(14) C15 0.0260(16) 0.0166(15) 0.050(2) -0.0129(15) 0.0059(15) -0.0040(13) C16 0.0308(19) 0.0202(17) 0.088(3) -0.007(2) 0.012(2) -0.0072(15) C17 0.0148(13) 0.0147(14) 0.0236(14) 0.0014(11) 0.0000(11) 0.0010(11) C18 0.0158(13) 0.0184(14) 0.0259(15) 0.0010(12) -0.0048(12) 0.0021(11) C19 0.0181(14) 0.0229(16) 0.0402(19) 0.0012(14) -0.0078(14) -0.0018(12) C20 0.048(2) 0.0155(15) 0.0251(16) -0.0038(13) -0.0052(15) -0.0118(14) C21 0.0301(16) 0.0231(17) 0.040(2) 0.0044(15) -0.0212(15) -0.0129(14) C22 0.0138(13) 0.0171(14) 0.053(2) 0.0070(16) -0.0058(14) -0.0069(11) C23 0.0201(14) 0.0128(14) 0.0367(18) 0.0045(13) 0.0040(12) -0.0068(11) C24 0.0219(14) 0.0130(14) 0.0260(16) 0.0025(12) -0.0003(12) -0.0042(11) C25 0.0279(16) 0.0118(13) 0.0280(19) -0.0029(12) -0.0007(12) -0.0041(11) C26 0.094(4) 0.031(2) 0.0221(19) -0.0057(16) 0.001(2) -0.018(2) C27 0.118(5) 0.033(2) 0.035(2) -0.0115(18) -0.003(3) -0.016(3) C28 0.165(7) 0.043(3) 0.025(2) 0.003(2) -0.016(3) -0.018(3) C29 0.0332(19) 0.0238(18) 0.049(2) -0.0004(16) 0.0174(17) 0.0001(14) Ru1B 0.01479(10) 0.01173(10) 0.01995(11) 0.00021(9) -0.00064(8) -0.00149(7) Cl1B 0.0270(4) 0.0262(4) 0.0269(4) 0.0004(3) 0.0073(3) -0.0062(3) S1B 0.0166(3) 0.0122(3) 0.0296(4) -0.0011(3) -0.0049(3) 0.0016(2) O1B 0.0242(11) 0.0185(11) 0.0301(12) -0.0002(9) 0.0047(9) -0.0030(9) N1B 0.0146(11) 0.0137(12) 0.0205(12) 0.0000(10) -0.0017(9) -0.0016(9) N2B 0.0156(11) 0.0115(11) 0.0272(14) -0.0012(10) -0.0047(10) 0.0004(9) N3B 0.0177(12) 0.0137(12) 0.0283(14) -0.0018(10) -0.0047(10) 0.0030(10) C1B 0.0179(13) 0.0124(14) 0.0256(15) -0.0028(11) -0.0012(12) 0.0029(11) C2B 0.0186(13) 0.0163(14) 0.0298(16) -0.0005(12) -0.0030(12) 0.0027(11) C3B 0.0153(12) 0.0154(13) 0.0203(15) 0.0038(11) 0.0018(11) -0.0003(10) C4B 0.0185(13) 0.0137(14) 0.0281(17) 0.0044(12) -0.0039(12) -0.0024(11) C5B 0.0195(14) 0.0179(14) 0.0379(19) 0.0035(13) -0.0037(13) 0.0016(11) C6B 0.0199(15) 0.0207(16) 0.056(2) 0.0081(16) -0.0122(15) 0.0000(12) C7B 0.0332(18) 0.0246(17) 0.050(2) 0.0133(16) -0.0228(17) -0.0062(14) C8B 0.045(2) 0.0304(18) 0.0280(19) 0.0082(15) -0.0148(16) -0.0077(16) C9B 0.0277(17) 0.0267(17) 0.0260(18) 0.0054(13) -0.0023(13) -0.0025(13) C10B 0.0161(14) 0.0121(13) 0.0252(16) 0.0000(11) -0.0043(12) 0.0029(11) C11B 0.0250(15) 0.0171(15) 0.0259(16) -0.0031(12) -0.0024(12) 0.0001(12) C12B 0.0298(17) 0.0199(14) 0.0228(15) -0.0025(13) 0.0042(13) 0.0020(13) C13B 0.0188(13) 0.0154(13) 0.0270(16) 0.0041(12) 0.0004(12) 0.0029(11) C14B 0.0213(14) 0.0158(14) 0.0268(16) -0.0017(12) -0.0049(12) 0.0003(11) C15B 0.0192(14) 0.0193(14) 0.0204(15) -0.0015(12) -0.0027(11) 0.0019(11) C16B 0.0284(17) 0.0202(15) 0.0389(19) -0.0014(14) 0.0050(14) -0.0047(13) C17B 0.0149(13) 0.0153(14) 0.0211(14) 0.0007(11) 0.0003(11) -0.0006(10) C18B 0.0166(13) 0.0172(14) 0.0309(16) 0.0013(13) -0.0047(12) 0.0010(11) C19B 0.0202(15) 0.0238(16) 0.041(2) -0.0014(15) -0.0066(14) 0.0004(12) C20B 0.0309(16) 0.0178(15) 0.0267(16) -0.0053(13) 0.0002(13) -0.0098(13) C21B 0.0200(15) 0.0217(15) 0.0308(17) 0.0015(13) -0.0064(13) -0.0090(12) C22B 0.0164(13) 0.0176(14) 0.0373(18) 0.0032(14) -0.0008(13) -0.0060(11) C23B 0.0202(14) 0.0153(15) 0.0287(16) 0.0009(12) 0.0022(12) -0.0066(11) C24B 0.0242(15) 0.0121(14) 0.0290(17) 0.0032(12) -0.0020(13) -0.0052(12) C25B 0.0254(15) 0.0098(12) 0.037(2) -0.0021(13) 0.0000(13) -0.0043(11) C26B 0.028(4) 0.028(3) 0.024(2) -0.003(2) -0.005(2) 0.004(2) C26C 0.028(4) 0.028(3) 0.024(2) -0.003(2) -0.005(2) 0.004(2) C27B 0.044(3) 0.048(4) 0.026(3) -0.005(2) -0.003(2) 0.009(3) C27C 0.062(7) 0.033(5) 0.022(5) -0.006(4) -0.007(4) 0.001(5) C28B 0.046(4) 0.069(5) 0.035(3) -0.020(3) -0.006(3) -0.014(3) C28C 0.064(7) 0.029(5) 0.030(5) -0.012(4) 0.003(5) 0.002(5) C29B 0.0322(17) 0.0269(17) 0.0304(18) -0.0004(14) 0.0083(14) -0.0015(14) Cl2 0.0208(3) 0.0225(4) 0.0264(3) -0.0022(3) -0.0026(3) 0.0005(3) Cl2B 0.0209(3) 0.0218(3) 0.0253(3) -0.0027(3) -0.0001(3) 0.0004(3) O2 0.0289(12) 0.0339(14) 0.0505(17) 0.0114(13) -0.0070(12) -0.0052(11) O2B 0.0273(12) 0.0311(13) 0.0490(16) 0.0124(12) -0.0061(11) -0.0054(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 2 0 -1 0.0176 -2 0 1 0.0265 0 1 -2 0.0163 0 -1 2 0.0764 0 0 -1 0.0073 0 0 1 0.0367 -1 -2 -2 0.0458 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 S1 Ru1 Cl1 87.47(3) . . ? N1 Ru1 Cl1 82.89(7) . . ? N1 Ru1 S1 82.09(7) . . ? N1 Ru1 C20 146.63(12) . . ? N1 Ru1 C21 112.17(12) . . ? N1 Ru1 C22 93.69(11) . . ? N1 Ru1 C23 101.26(11) . . ? N1 Ru1 C24 131.36(11) . . ? N1 Ru1 C25 169.17(11) . . ? C20 Ru1 Cl1 90.11(9) . . ? C20 Ru1 S1 130.33(10) . . ? C21 Ru1 Cl1 101.07(10) . . ? C21 Ru1 S1 164.00(9) . . ? C21 Ru1 C20 37.40(14) . . ? C22 Ru1 Cl1 132.14(10) . . ? C22 Ru1 S1 139.55(11) . . ? C22 Ru1 C20 67.29(14) . . ? C22 Ru1 C21 36.87(15) . . ? C22 Ru1 C23 37.69(13) . . ? C23 Ru1 Cl1 168.66(9) . . ? C23 Ru1 S1 103.49(9) . . ? C23 Ru1 C20 80.62(13) . . ? C23 Ru1 C21 67.59(13) . . ? C24 Ru1 Cl1 143.41(9) . . ? C24 Ru1 S1 85.70(8) . . ? C24 Ru1 C20 67.91(12) . . ? C24 Ru1 C21 79.38(12) . . ? C24 Ru1 C22 67.11(12) . . ? C24 Ru1 C23 37.32(11) . . ? C24 Ru1 C25 38.07(12) . . ? C25 Ru1 Cl1 107.92(9) . . ? C25 Ru1 S1 97.51(9) . . ? C25 Ru1 C20 37.27(13) . . ? C25 Ru1 C21 67.09(13) . . ? C25 Ru1 C22 79.55(12) . . ? C25 Ru1 C23 68.23(12) . . ? C17 S1 Ru1 99.47(10) . . ? C13 O1 C16 117.3(3) . . ? N2 N1 Ru1 116.92(17) . . ? C3 N1 Ru1 134.6(2) . . ? C3 N1 N2 108.2(2) . . ? N1 N2 C1 112.8(2) . . ? C17 N2 N1 120.9(2) . . ? C17 N2 C1 126.2(2) . . ? C17 N3 H3 117.6 . . ? C17 N3 C18 124.8(3) . . ? C18 N3 H3 117.6 . . ? N2 C1 H1 110.0 . . ? N2 C1 C2 100.6(2) . . ? N2 C1 C10 111.8(2) . . ? C2 C1 H1 110.0 . . ? C10 C1 H1 110.0 . . ? C10 C1 C2 114.0(3) . . ? C1 C2 H2A 111.0 . . ? C1 C2 H2B 111.0 . . ? H2A C2 H2B 109.0 . . ? C3 C2 C1 103.9(2) . . ? C3 C2 H2A 111.0 . . ? C3 C2 H2B 111.0 . . ? N1 C3 C2 113.8(2) . . ? N1 C3 C4 125.2(3) . . ? C4 C3 C2 120.9(2) . . ? C5 C4 C3 121.1(3) . . ? C5 C4 C9 120.4(3) . . ? C9 C4 C3 118.3(3) . . ? C4 C5 H5 120.4 . . ? C4 C5 C6 119.2(3) . . ? C6 C5 H5 120.4 . . ? C5 C6 H6 119.9 . . ? C7 C6 C5 120.2(4) . . ? C7 C6 H6 119.9 . . ? C6 C7 H7 119.8 . . ? C8 C7 C6 120.4(3) . . ? C8 C7 H7 119.8 . . ? C7 C8 H8 120.0 . . ? C7 C8 C9 120.0(3) . . ? C9 C8 H8 120.0 . . ? C4 C9 H9 120.2 . . ? C8 C9 C4 119.6(3) . . ? C8 C9 H9 120.2 . . ? C11 C10 C1 119.8(3) . . ? C15 C10 C1 121.3(3) . . ? C15 C10 C11 118.8(3) . . ? C10 C11 H11 119.4 . . ? C10 C11 C12 121.2(3) . . ? C12 C11 H11 119.4 . . ? C11 C12 H12 120.3 . . ? C13 C12 C11 119.5(3) . . ? C13 C12 H12 120.3 . . ? O1 C13 C12 124.7(3) . . ? O1 C13 C14 115.7(3) . . ? C12 C13 C14 119.6(3) . . ? C13 C14 H14 119.8 . . ? C15 C14 C13 120.4(4) . . ? C15 C14 H14 119.8 . . ? C10 C15 H15 119.8 . . ? C14 C15 C10 120.5(3) . . ? C14 C15 H15 119.8 . . ? O1 C16 H16D 109.5 . . ? O1 C16 H16E 109.5 . . ? O1 C16 H16F 109.5 . . ? H16D C16 H16E 109.5 . . ? H16D C16 H16F 109.5 . . ? H16E C16 H16F 109.5 . . ? N2 C17 S1 120.4(2) . . ? N3 C17 S1 123.0(2) . . ? N3 C17 N2 116.6(3) . . ? N3 C18 H18C 109.9 . . ? N3 C18 H18D 109.9 . . ? N3 C18 C19 108.7(2) . . ? H18C C18 H18D 108.3 . . ? C19 C18 H18C 109.9 . . ? C19 C18 H18D 109.9 . . ? C18 C19 H19D 109.5 . . ? C18 C19 H19E 109.5 . . ? C18 C19 H19F 109.5 . . ? H19D C19 H19E 109.5 . . ? H19D C19 H19F 109.5 . . ? H19E C19 H19F 109.5 . . ? C21 C20 Ru1 71.26(18) . . ? C21 C20 C26 122.9(4) . . ? C25 C20 Ru1 69.36(18) . . ? C25 C20 C21 118.2(3) . . ? C25 C20 C26 118.9(4) . . ? C26 C20 Ru1 129.5(3) . . ? Ru1 C21 H21 131.6 . . ? C20 C21 Ru1 71.34(18) . . ? C20 C21 H21 120.0 . . ? C22 C21 Ru1 69.87(17) . . ? C22 C21 C20 119.9(3) . . ? C22 C21 H21 120.0 . . ? Ru1 C22 H22 127.8 . . ? C21 C22 Ru1 73.26(19) . . ? C21 C22 H22 118.6 . . ? C21 C22 C23 122.7(3) . . ? C23 C22 Ru1 72.59(17) . . ? C23 C22 H22 118.6 . . ? C22 C23 Ru1 69.72(17) . . ? C22 C23 C29 121.7(3) . . ? C24 C23 Ru1 69.58(17) . . ? C24 C23 C22 116.7(3) . . ? C24 C23 C29 121.6(3) . . ? C29 C23 Ru1 129.0(2) . . ? Ru1 C24 H24 129.1 . . ? C23 C24 Ru1 73.10(17) . . ? C23 C24 H24 119.2 . . ? C23 C24 C25 121.5(3) . . ? C25 C24 Ru1 70.98(18) . . ? C25 C24 H24 119.2 . . ? Ru1 C25 H25 128.4 . . ? C20 C25 Ru1 73.37(18) . . ? C20 C25 C24 120.9(3) . . ? C20 C25 H25 119.5 . . ? C24 C25 Ru1 70.95(18) . . ? C24 C25 H25 119.5 . . ? C20 C26 H26 107.7 . . ? C20 C26 C27 108.6(3) . . ? C27 C26 H26 107.7 . . ? C28 C26 C20 113.2(4) . . ? C28 C26 H26 107.7 . . ? C28 C26 C27 111.6(4) . . ? C26 C27 H27G 109.5 . . ? C26 C27 H27H 109.5 . . ? C26 C27 H27I 109.5 . . ? H27G C27 H27H 109.5 . . ? H27G C27 H27I 109.5 . . ? H27H C27 H27I 109.5 . . ? C26 C28 H28G 109.5 . . ? C26 C28 H28H 109.5 . . ? C26 C28 H28I 109.5 . . ? H28G C28 H28H 109.5 . . ? H28G C28 H28I 109.5 . . ? H28H C28 H28I 109.5 . . ? C23 C29 H29D 109.5 . . ? C23 C29 H29E 109.5 . . ? C23 C29 H29F 109.5 . . ? H29D C29 H29E 109.5 . . ? H29D C29 H29F 109.5 . . ? H29E C29 H29F 109.5 . . ? S1B Ru1B Cl1B 87.39(3) . . ? N1B Ru1B Cl1B 83.42(7) . . ? N1B Ru1B S1B 82.04(7) . . ? N1B Ru1B C20B 146.29(11) . . ? N1B Ru1B C21B 112.01(11) . . ? N1B Ru1B C22B 92.95(11) . . ? N1B Ru1B C23B 100.63(11) . . ? N1B Ru1B C24B 131.13(11) . . ? N1B Ru1B C25B 168.89(11) . . ? C20B Ru1B Cl1B 90.04(9) . . ? C20B Ru1B S1B 130.82(9) . . ? C21B Ru1B Cl1B 100.65(9) . . ? C21B Ru1B S1B 164.37(9) . . ? C21B Ru1B C20B 36.97(12) . . ? C22B Ru1B Cl1B 131.89(9) . . ? C22B Ru1B S1B 139.77(10) . . ? C22B Ru1B C20B 67.28(13) . . ? C22B Ru1B C21B 37.25(13) . . ? C22B Ru1B C23B 37.84(12) . . ? C22B Ru1B C25B 79.91(12) . . ? C23B Ru1B Cl1B 168.58(9) . . ? C23B Ru1B S1B 103.69(9) . . ? C23B Ru1B C20B 80.67(12) . . ? C23B Ru1B C21B 67.93(12) . . ? C24B Ru1B Cl1B 143.32(9) . . ? C24B Ru1B S1B 86.25(8) . . ? C24B Ru1B C20B 67.73(12) . . ? C24B Ru1B C21B 79.28(12) . . ? C24B Ru1B C22B 67.22(12) . . ? C24B Ru1B C23B 37.41(12) . . ? C24B Ru1B C25B 38.08(13) . . ? C25B Ru1B Cl1B 107.68(10) . . ? C25B Ru1B S1B 97.87(9) . . ? C25B Ru1B C20B 37.32(13) . . ? C25B Ru1B C21B 67.00(12) . . ? C25B Ru1B C23B 68.53(12) . . ? C17B S1B Ru1B 99.40(10) . . ? C13B O1B C16B 116.6(3) . . ? N2B N1B Ru1B 117.42(17) . . ? C3B N1B Ru1B 134.1(2) . . ? C3B N1B N2B 108.3(2) . . ? N1B N2B C1B 112.8(2) . . ? C17B N2B N1B 120.7(2) . . ? C17B N2B C1B 126.3(3) . . ? C17B N3B H3B 117.5 . . ? C17B N3B C18B 125.0(3) . . ? C18B N3B H3B 117.5 . . ? N2B C1B H1B 109.9 . . ? N2B C1B C2B 100.9(2) . . ? N2B C1B C10B 111.9(2) . . ? C2B C1B H1B 109.9 . . ? C10B C1B H1B 109.9 . . ? C10B C1B C2B 114.0(3) . . ? C1B C2B H2BA 110.9 . . ? C1B C2B H2BB 110.9 . . ? H2BA C2B H2BB 109.0 . . ? C3B C2B C1B 104.1(2) . . ? C3B C2B H2BA 110.9 . . ? C3B C2B H2BB 110.9 . . ? N1B C3B C2B 113.3(3) . . ? N1B C3B C4B 125.7(3) . . ? C4B C3B C2B 120.9(2) . . ? C5B C4B C3B 118.0(3) . . ? C9B C4B C3B 121.7(3) . . ? C9B C4B C5B 120.2(3) . . ? C4B C5B H5B 120.0 . . ? C6B C5B C4B 120.0(3) . . ? C6B C5B H5B 120.0 . . ? C5B C6B H6B 120.3 . . ? C7B C6B C5B 119.3(3) . . ? C7B C6B H6B 120.3 . . ? C6B C7B H7B 119.6 . . ? C8B C7B C6B 120.8(3) . . ? C8B C7B H7B 119.6 . . ? C7B C8B H8B 119.7 . . ? C7B C8B C9B 120.5(4) . . ? C9B C8B H8B 119.7 . . ? C4B C9B C8B 119.0(3) . . ? C4B C9B H9B 120.5 . . ? C8B C9B H9B 120.5 . . ? C11B C10B C1B 121.4(3) . . ? C15B C10B C1B 119.8(3) . . ? C15B C10B C11B 118.7(3) . . ? C10B C11B H11B 119.9 . . ? C12B C11B C10B 120.2(3) . . ? C12B C11B H11B 119.9 . . ? C11B C12B H12B 119.8 . . ? C11B C12B C13B 120.3(3) . . ? C13B C12B H12B 119.8 . . ? O1B C13B C12B 115.4(3) . . ? O1B C13B C14B 124.6(3) . . ? C14B C13B C12B 120.0(3) . . ? C13B C14B H14B 120.5 . . ? C13B C14B C15B 118.9(3) . . ? C15B C14B H14B 120.5 . . ? C10B C15B C14B 121.6(3) . . ? C10B C15B H15B 119.2 . . ? C14B C15B H15B 119.2 . . ? O1B C16B H16A 109.5 . . ? O1B C16B H16B 109.5 . . ? O1B C16B H16C 109.5 . . ? H16A C16B H16B 109.5 . . ? H16A C16B H16C 109.5 . . ? H16B C16B H16C 109.5 . . ? N2B C17B S1B 120.3(2) . . ? N3B C17B S1B 123.1(2) . . ? N3B C17B N2B 116.6(3) . . ? N3B C18B H18A 110.0 . . ? N3B C18B H18B 110.0 . . ? N3B C18B C19B 108.6(2) . . ? H18A C18B H18B 108.4 . . ? C19B C18B H18A 110.0 . . ? C19B C18B H18B 110.0 . . ? C18B C19B H19A 109.5 . . ? C18B C19B H19B 109.5 . . ? C18B C19B H19C 109.5 . . ? H19A C19B H19B 109.5 . . ? H19A C19B H19C 109.5 . . ? H19B C19B H19C 109.5 . . ? C21B C20B Ru1B 71.07(18) . . ? C21B C20B C25B 118.6(3) . . ? C21B C20B C26B 114.0(4) . . ? C21B C20B C26C 130.7(5) . . ? C25B C20B Ru1B 69.29(17) . . ? C25B C20B C26B 127.4(4) . . ? C25B C20B C26C 110.6(5) . . ? C26B C20B Ru1B 131.0(3) . . ? C26C C20B Ru1B 129.1(5) . . ? Ru1B C21B H21B 131.5 . . ? C20B C21B Ru1B 71.97(17) . . ? C20B C21B H21B 119.9 . . ? C22B C21B Ru1B 69.47(17) . . ? C22B C21B C20B 120.2(3) . . ? C22B C21B H21B 119.9 . . ? Ru1B C22B H22B 127.5 . . ? C21B C22B Ru1B 73.28(18) . . ? C21B C22B H22B 118.8 . . ? C21B C22B C23B 122.4(3) . . ? C23B C22B Ru1B 72.60(17) . . ? C23B C22B H22B 118.8 . . ? C22B C23B Ru1B 69.55(17) . . ? C22B C23B C29B 121.4(3) . . ? C24B C23B Ru1B 69.37(17) . . ? C24B C23B C22B 116.2(3) . . ? C24B C23B C29B 122.3(3) . . ? C29B C23B Ru1B 129.3(2) . . ? Ru1B C24B H24B 128.9 . . ? C23B C24B Ru1B 73.22(18) . . ? C23B C24B H24B 118.7 . . ? C23B C24B C25B 122.5(3) . . ? C25B C24B Ru1B 71.62(18) . . ? C25B C24B H24B 118.7 . . ? Ru1B C25B H25B 128.5 . . ? C20B C25B Ru1B 73.39(18) . . ? C20B C25B C24B 120.0(3) . . ? C20B C25B H25B 120.0 . . ? C24B C25B Ru1B 70.30(18) . . ? C24B C25B H25B 120.0 . . ? C20B C26B H26B 108.7 . . ? C27B C26B C20B 110.4(4) . . ? C27B C26B H26B 108.7 . . ? C27B C26B C28B 111.0(5) . . ? C28B C26B C20B 109.4(5) . . ? C28B C26B H26B 108.7 . . ? C20B C26C H26C 109.5 . . ? C27C C26C C20B 107.6(8) . . ? C27C C26C H26C 109.5 . . ? C27C C26C C28C 111.1(9) . . ? C28C C26C C20B 109.7(8) . . ? C28C C26C H26C 109.5 . . ? C26B C27B H27A 109.5 . . ? C26B C27B H27B 109.5 . . ? C26B C27B H27C 109.5 . . ? H27A C27B H27B 109.5 . . ? H27A C27B H27C 109.5 . . ? H27B C27B H27C 109.5 . . ? C26C C27C H27D 109.5 . . ? C26C C27C H27E 109.5 . . ? C26C C27C H27F 109.5 . . ? H27D C27C H27E 109.5 . . ? H27D C27C H27F 109.5 . . ? H27E C27C H27F 109.5 . . ? C26B C28B H28A 109.5 . . ? C26B C28B H28B 109.5 . . ? C26B C28B H28C 109.5 . . ? H28A C28B H28B 109.5 . . ? H28A C28B H28C 109.5 . . ? H28B C28B H28C 109.5 . . ? C26C C28C H28D 109.5 . . ? C26C C28C H28E 109.5 . . ? C26C C28C H28F 109.5 . . ? H28D C28C H28E 109.5 . . ? H28D C28C H28F 109.5 . . ? H28E C28C H28F 109.5 . . ? C23B C29B H29A 109.5 . . ? C23B C29B H29B 109.5 . . ? C23B C29B H29C 109.5 . . ? H29A C29B H29B 109.5 . . ? H29A C29B H29C 109.5 . . ? H29B C29B H29C 109.5 . . ? H2C O2 H2D 104.5 . . ? H2BC O2B H2BD 104.5 . . ? 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 Cl1 2.4067(8) . ? Ru1 S1 2.3637(7) . ? Ru1 N1 2.106(2) . ? Ru1 C20 2.228(3) . ? Ru1 C21 2.227(3) . ? Ru1 C22 2.183(3) . ? Ru1 C23 2.221(3) . ? Ru1 C24 2.175(3) . ? Ru1 C25 2.176(3) . ? S1 C17 1.705(3) . ? O1 C13 1.357(4) . ? O1 C16 1.429(4) . ? N1 N2 1.402(3) . ? N1 C3 1.289(4) . ? N2 C1 1.485(4) . ? N2 C17 1.344(4) . ? N3 H3 0.8800 . ? N3 C17 1.321(4) . ? N3 C18 1.462(4) . ? C1 H1 1.0000 . ? C1 C2 1.543(4) . ? C1 C10 1.512(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.491(4) . ? C3 C4 1.478(4) . ? C4 C5 1.388(5) . ? C4 C9 1.394(4) . ? C5 H5 0.9500 . ? C5 C6 1.393(5) . ? C6 H6 0.9500 . ? C6 C7 1.384(5) . ? C7 H7 0.9500 . ? C7 C8 1.377(5) . ? C8 H8 0.9500 . ? C8 C9 1.388(4) . ? C9 H9 0.9500 . ? C10 C11 1.392(4) . ? C10 C15 1.390(5) . ? C11 H11 0.9500 . ? C11 C12 1.392(5) . ? C12 H12 0.9500 . ? C12 C13 1.385(6) . ? C13 C14 1.402(5) . ? C14 H14 0.9500 . ? C14 C15 1.381(5) . ? C15 H15 0.9500 . ? C16 H16D 0.9800 . ? C16 H16E 0.9800 . ? C16 H16F 0.9800 . ? C18 H18C 0.9900 . ? C18 H18D 0.9900 . ? C18 C19 1.518(4) . ? C19 H19D 0.9800 . ? C19 H19E 0.9800 . ? C19 H19F 0.9800 . ? C20 C21 1.428(5) . ? C20 C25 1.408(5) . ? C20 C26 1.522(5) . ? C21 H21 0.9500 . ? C21 C22 1.395(6) . ? C22 H22 0.9500 . ? C22 C23 1.423(5) . ? C23 C24 1.407(4) . ? C23 C29 1.507(5) . ? C24 H24 0.9500 . ? C24 C25 1.419(5) . ? C25 H25 0.9500 . ? C26 H26 1.0000 . ? C26 C27 1.543(5) . ? C26 C28 1.518(7) . ? C27 H27G 0.9800 . ? C27 H27H 0.9800 . ? C27 H27I 0.9800 . ? C28 H28G 0.9800 . ? C28 H28H 0.9800 . ? C28 H28I 0.9800 . ? C29 H29D 0.9800 . ? C29 H29E 0.9800 . ? C29 H29F 0.9800 . ? Ru1B Cl1B 2.4051(8) . ? Ru1B S1B 2.3672(8) . ? Ru1B N1B 2.097(2) . ? Ru1B C20B 2.241(3) . ? Ru1B C21B 2.229(3) . ? Ru1B C22B 2.180(3) . ? Ru1B C23B 2.220(3) . ? Ru1B C24B 2.170(3) . ? Ru1B C25B 2.187(3) . ? S1B C17B 1.707(3) . ? O1B C13B 1.367(4) . ? O1B C16B 1.432(4) . ? N1B N2B 1.402(3) . ? N1B C3B 1.295(4) . ? N2B C1B 1.484(4) . ? N2B C17B 1.346(4) . ? N3B H3B 0.8800 . ? N3B C17B 1.332(4) . ? N3B C18B 1.457(4) . ? C1B H1B 1.0000 . ? C1B C2B 1.536(4) . ? C1B C10B 1.514(4) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C2B C3B 1.495(4) . ? C3B C4B 1.469(4) . ? C4B C5B 1.396(4) . ? C4B C9B 1.393(5) . ? C5B H5B 0.9500 . ? C5B C6B 1.392(5) . ? C6B H6B 0.9500 . ? C6B C7B 1.384(6) . ? C7B H7B 0.9500 . ? C7B C8B 1.375(6) . ? C8B H8B 0.9500 . ? C8B C9B 1.394(5) . ? C9B H9B 0.9500 . ? C10B C11B 1.398(5) . ? C10B C15B 1.387(4) . ? C11B H11B 0.9500 . ? C11B C12B 1.383(5) . ? C12B H12B 0.9500 . ? C12B C13B 1.398(5) . ? C13B C14B 1.387(4) . ? C14B H14B 0.9500 . ? C14B C15B 1.394(4) . ? C15B H15B 0.9500 . ? C16B H16A 0.9800 . ? C16B H16B 0.9800 . ? C16B H16C 0.9800 . ? C18B H18A 0.9900 . ? C18B H18B 0.9900 . ? C18B C19B 1.505(4) . ? C19B H19A 0.9800 . ? C19B H19B 0.9800 . ? C19B H19C 0.9800 . ? C20B C21B 1.417(5) . ? C20B C25B 1.418(5) . ? C20B C26B 1.529(7) . ? C20B C26C 1.538(10) . ? C21B H21B 0.9500 . ? C21B C22B 1.409(5) . ? C22B H22B 0.9500 . ? C22B C23B 1.427(5) . ? C23B C24B 1.409(4) . ? C23B C29B 1.498(5) . ? C24B H24B 0.9500 . ? C24B C25B 1.421(5) . ? C25B H25B 0.9500 . ? C26B H26B 1.0000 . ? C26B C27B 1.520(7) . ? C26B C28B 1.525(7) . ? C26C H26C 1.0000 . ? C26C C27C 1.523(10) . ? C26C C28C 1.533(10) . ? C27B H27A 0.9800 . ? C27B H27B 0.9800 . ? C27B H27C 0.9800 . ? C27C H27D 0.9800 . ? C27C H27E 0.9800 . ? C27C H27F 0.9800 . ? C28B H28A 0.9800 . ? C28B H28B 0.9800 . ? C28B H28C 0.9800 . ? C28C H28D 0.9800 . ? C28C H28E 0.9800 . ? C28C H28F 0.9800 . ? C29B H29A 0.9800 . ? C29B H29B 0.9800 . ? C29B H29C 0.9800 . ? O2 H2C 0.8722 . ? O2 H2D 0.8687 . ? O2B H2BC 0.8706 . ? O2B H2BD 0.8703 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N3 H3 Cl2 0.88 2.45 3.163(3) 138.7 . yes N3B H3B Cl2B 0.88 2.42 3.156(3) 141.3 . yes O2 H2C Cl2 0.87 2.36 3.230(3) 175.1 . yes O2 H2D Cl2B 0.87 2.35 3.202(3) 165.9 . yes O2B H2BC Cl2 0.87 2.33 3.198(3) 171.7 . yes O2B H2BD Cl2B 0.87 2.38 3.236(3) 167.6 . yes 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 Ru1 S1 C17 N2 3.3(3) . . . . ? Ru1 S1 C17 N3 -177.2(3) . . . . ? Ru1 N1 N2 C1 -170.0(2) . . . . ? Ru1 N1 N2 C17 5.9(4) . . . . ? Ru1 N1 C3 C2 174.5(2) . . . . ? Ru1 N1 C3 C4 -4.1(5) . . . . ? Ru1 C20 C21 C22 52.2(3) . . . . ? Ru1 C20 C25 C24 -54.8(3) . . . . ? Ru1 C20 C26 C27 -156.9(4) . . . . ? Ru1 C20 C26 C28 78.5(5) . . . . ? Ru1 C21 C22 C23 55.6(3) . . . . ? Ru1 C22 C23 C24 53.0(2) . . . . ? Ru1 C22 C23 C29 -124.1(3) . . . . ? Ru1 C23 C24 C25 54.1(3) . . . . ? Ru1 C24 C25 C20 56.0(3) . . . . ? O1 C13 C14 C15 178.5(3) . . . . ? N1 N2 C1 C2 -8.0(3) . . . . ? N1 N2 C1 C10 113.3(3) . . . . ? N1 N2 C17 S1 -6.3(4) . . . . ? N1 N2 C17 N3 174.2(3) . . . . ? N1 C3 C4 C5 60.4(4) . . . . ? N1 C3 C4 C9 -124.3(3) . . . . ? N2 N1 C3 C2 0.6(3) . . . . ? N2 N1 C3 C4 -178.0(3) . . . . ? N2 C1 C2 C3 7.5(3) . . . . ? N2 C1 C10 C11 136.8(3) . . . . ? N2 C1 C10 C15 -46.6(4) . . . . ? C1 N2 C17 S1 169.1(2) . . . . ? C1 N2 C17 N3 -10.4(5) . . . . ? C1 C2 C3 N1 -5.5(3) . . . . ? C1 C2 C3 C4 173.1(3) . . . . ? C1 C10 C11 C12 174.7(3) . . . . ? C1 C10 C15 C14 -175.0(3) . . . . ? C2 C1 C10 C11 -109.9(3) . . . . ? C2 C1 C10 C15 66.7(4) . . . . ? C2 C3 C4 C5 -118.0(3) . . . . ? C2 C3 C4 C9 57.2(4) . . . . ? C3 N1 N2 C1 5.1(3) . . . . ? C3 N1 N2 C17 -179.0(3) . . . . ? C3 C4 C5 C6 175.9(3) . . . . ? C3 C4 C9 C8 -177.4(3) . . . . ? C4 C5 C6 C7 0.5(5) . . . . ? C5 C4 C9 C8 -2.1(5) . . . . ? C5 C6 C7 C8 -0.4(6) . . . . ? C6 C7 C8 C9 -0.9(5) . . . . ? C7 C8 C9 C4 2.1(5) . . . . ? C9 C4 C5 C6 0.7(5) . . . . ? C10 C1 C2 C3 -112.3(3) . . . . ? C10 C11 C12 C13 0.1(5) . . . . ? C11 C10 C15 C14 1.6(5) . . . . ? C11 C12 C13 O1 -178.9(3) . . . . ? C11 C12 C13 C14 2.1(5) . . . . ? C12 C13 C14 C15 -2.4(6) . . . . ? C13 C14 C15 C10 0.5(6) . . . . ? C15 C10 C11 C12 -2.0(5) . . . . ? C16 O1 C13 C12 9.2(5) . . . . ? C16 O1 C13 C14 -171.7(3) . . . . ? C17 N2 C1 C2 176.3(3) . . . . ? C17 N2 C1 C10 -62.3(4) . . . . ? C17 N3 C18 C19 -144.2(3) . . . . ? C18 N3 C17 S1 -8.4(5) . . . . ? C18 N3 C17 N2 171.1(3) . . . . ? C20 C21 C22 Ru1 -52.8(3) . . . . ? C20 C21 C22 C23 2.8(5) . . . . ? C21 C20 C25 Ru1 53.8(3) . . . . ? C21 C20 C25 C24 -1.1(5) . . . . ? C21 C20 C26 C27 110.9(4) . . . . ? C21 C20 C26 C28 -13.6(6) . . . . ? C21 C22 C23 Ru1 -55.9(3) . . . . ? C21 C22 C23 C24 -2.9(4) . . . . ? C21 C22 C23 C29 -180.0(3) . . . . ? C22 C23 C24 Ru1 -53.0(2) . . . . ? C22 C23 C24 C25 1.1(4) . . . . ? C23 C24 C25 Ru1 -55.1(3) . . . . ? C23 C24 C25 C20 0.9(5) . . . . ? C25 C20 C21 Ru1 -52.9(3) . . . . ? C25 C20 C21 C22 -0.7(5) . . . . ? C25 C20 C26 C27 -70.7(5) . . . . ? C25 C20 C26 C28 164.8(4) . . . . ? C26 C20 C21 Ru1 125.5(3) . . . . ? C26 C20 C21 C22 177.7(3) . . . . ? C26 C20 C25 Ru1 -124.7(3) . . . . ? C26 C20 C25 C24 -179.5(3) . . . . ? C29 C23 C24 Ru1 124.0(3) . . . . ? C29 C23 C24 C25 178.1(3) . . . . ? Ru1B S1B C17B N2B -4.1(3) . . . . ? Ru1B S1B C17B N3B 176.0(2) . . . . ? Ru1B N1B N2B C1B 171.77(19) . . . . ? Ru1B N1B N2B C17B -2.6(4) . . . . ? Ru1B N1B C3B C2B -176.3(2) . . . . ? Ru1B N1B C3B C4B 1.9(5) . . . . ? Ru1B C20B C21B C22B -52.0(3) . . . . ? Ru1B C20B C25B C24B 54.7(2) . . . . ? Ru1B C20B C26B C27B 78.8(6) . . . . ? Ru1B C20B C26B C28B -158.8(4) . . . . ? Ru1B C20B C26C C27C -83.8(10) . . . . ? Ru1B C20B C26C C28C 155.2(7) . . . . ? Ru1B C21B C22B C23B -55.9(3) . . . . ? Ru1B C22B C23B C24B -52.9(2) . . . . ? Ru1B C22B C23B C29B 124.4(3) . . . . ? Ru1B C23B C24B C25B -54.4(3) . . . . ? Ru1B C24B C25B C20B -56.2(2) . . . . ? O1B C13B C14B C15B 178.5(3) . . . . ? N1B N2B C1B C2B 7.7(3) . . . . ? N1B N2B C1B C10B -113.9(3) . . . . ? N1B N2B C17B S1B 4.8(4) . . . . ? N1B N2B C17B N3B -175.2(3) . . . . ? N1B C3B C4B C5B 127.2(3) . . . . ? N1B C3B C4B C9B -57.4(4) . . . . ? N2B N1B C3B C2B -0.4(3) . . . . ? N2B N1B C3B C4B 177.9(3) . . . . ? N2B C1B C2B C3B -7.1(3) . . . . ? N2B C1B C10B C11B 47.8(4) . . . . ? N2B C1B C10B C15B -135.6(3) . . . . ? C1B N2B C17B S1B -168.8(2) . . . . ? C1B N2B C17B N3B 11.2(5) . . . . ? C1B C2B C3B N1B 5.1(3) . . . . ? C1B C2B C3B C4B -173.2(3) . . . . ? C1B C10B C11B C12B 174.5(3) . . . . ? C1B C10B C15B C14B -174.2(3) . . . . ? C2B C1B C10B C11B -65.8(4) . . . . ? C2B C1B C10B C15B 110.7(3) . . . . ? C2B C3B C4B C5B -54.7(4) . . . . ? C2B C3B C4B C9B 120.8(3) . . . . ? C3B N1B N2B C1B -5.0(3) . . . . ? C3B N1B N2B C17B -179.4(3) . . . . ? C3B C4B C5B C6B 178.0(3) . . . . ? C3B C4B C9B C8B -176.6(3) . . . . ? C4B C5B C6B C7B -1.9(5) . . . . ? C5B C4B C9B C8B -1.2(5) . . . . ? C5B C6B C7B C8B 0.1(5) . . . . ? C6B C7B C8B C9B 1.2(5) . . . . ? C7B C8B C9B C4B -0.6(5) . . . . ? C9B C4B C5B C6B 2.5(5) . . . . ? C10B C1B C2B C3B 112.9(3) . . . . ? C10B C11B C12B C13B -0.2(5) . . . . ? C11B C10B C15B C14B 2.5(4) . . . . ? C11B C12B C13B O1B -178.1(3) . . . . ? C11B C12B C13B C14B 2.2(5) . . . . ? C12B C13B C14B C15B -1.8(4) . . . . ? C13B C14B C15B C10B -0.5(4) . . . . ? C15B C10B C11B C12B -2.1(4) . . . . ? C16B O1B C13B C12B 173.5(3) . . . . ? C16B O1B C13B C14B -6.7(4) . . . . ? C17B N2B C1B C2B -178.3(3) . . . . ? C17B N2B C1B C10B 60.1(4) . . . . ? C17B N3B C18B C19B 141.9(3) . . . . ? C18B N3B C17B S1B 9.6(5) . . . . ? C18B N3B C17B N2B -170.3(3) . . . . ? C20B C21B C22B Ru1B 53.1(3) . . . . ? C20B C21B C22B C23B -2.8(4) . . . . ? C21B C20B C25B Ru1B -53.0(3) . . . . ? C21B C20B C25B C24B 1.7(4) . . . . ? C21B C20B C26B C27B 164.0(4) . . . . ? C21B C20B C26B C28B -73.6(6) . . . . ? C21B C20B C26C C27C 14.6(12) . . . . ? C21B C20B C26C C28C -106.3(8) . . . . ? C21B C22B C23B Ru1B 56.2(3) . . . . ? C21B C22B C23B C24B 3.3(4) . . . . ? C21B C22B C23B C29B -179.4(3) . . . . ? C22B C23B C24B Ru1B 53.0(2) . . . . ? C22B C23B C24B C25B -1.3(4) . . . . ? C23B C24B C25B Ru1B 55.1(3) . . . . ? C23B C24B C25B C20B -1.1(4) . . . . ? C25B C20B C21B Ru1B 52.2(2) . . . . ? C25B C20B C21B C22B 0.2(4) . . . . ? C25B C20B C26B C27B -15.5(7) . . . . ? C25B C20B C26B C28B 106.9(5) . . . . ? C25B C20B C26C C27C -163.4(7) . . . . ? C25B C20B C26C C28C 75.6(9) . . . . ? C26B C20B C21B Ru1B -127.3(4) . . . . ? C26B C20B C21B C22B -179.3(4) . . . . ? C26B C20B C25B Ru1B 126.4(4) . . . . ? C26B C20B C25B C24B -178.9(4) . . . . ? C26C C20B C21B Ru1B -125.7(7) . . . . ? C26C C20B C21B C22B -177.7(7) . . . . ? C26C C20B C25B Ru1B 125.3(5) . . . . ? C26C C20B C25B C24B 180.0(6) . . . . ? C29B C23B C24B Ru1B -124.3(3) . . . . ? C29B C23B C24B C25B -178.7(3) . . . . ? loop_ _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 1.9944 -0.0003 -0.9973 0.1459 -0.0762 0.0445 -1.9994 0.0017 0.9956 -0.1462 0.0764 -0.0443 0.0007 0.9985 -2.0061 -0.0234 0.0008 0.1823 -0.0007 -0.9985 2.0061 0.0234 -0.0008 -0.1823 -0.0007 -0.0007 -0.9984 0.0233 0.0311 0.0282 0.0007 0.0007 0.9984 -0.0233 -0.0311 -0.0282 -1.0055 -2.0015 -1.9795 0.1255 0.2385 -0.2037