#------------------------------------------------------------------------------ #$Date: 2026-06-11 23:56:06 +0100 (Thu, 11 Jun 2026) $ #$Revision: 306554 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721115.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_7721115 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_formula_moiety 'C33 H35 Cl N3 O Ru S, Cl, 0.88[C6H14]' _chemical_formula_sum 'C33 H35 Cl2 N3 O Ru S' _chemical_formula_weight 693.67 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2025-01-23 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-01-25 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.9839(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.69341(4) _cell_length_b 16.40926(6) _cell_length_c 24.07466(9) _cell_measurement_reflns_used 110716 _cell_measurement_temperature 99.9(3) _cell_measurement_theta_max 79.8210 _cell_measurement_theta_min 2.6900 _cell_volume 3782.38(3) _computing_cell_refinement 'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.9(3) _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 0.995 _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 -62.00 25.00 0.50 0.20 -- -47.48 55.00 -89.00 174 2 \w -24.00 62.00 0.50 0.20 -- 47.48 -55.00 127.00 172 3 \w 33.00 120.00 0.50 0.20 -- 47.48 55.00 -89.00 174 4 \w -64.00 -19.00 0.50 0.80 -- -91.75 55.00 -89.00 90 5 \w -163.00 -77.00 0.50 0.80 -- -91.75 -55.00 127.00 172 6 \w 99.00 178.00 0.50 0.80 -- 113.25 55.00 -89.00 158 7 \w 99.00 178.00 0.50 0.80 -- 113.25 55.00 -89.00 158 8 \w -84.00 -22.00 0.50 0.20 -- -47.48 125.00 30.00 124 9 \w -81.00 -55.00 0.50 0.20 -- -47.48 125.00 30.00 52 10 \w -12.00 16.00 0.50 0.20 -- -47.48 19.00 60.00 56 11 \w -119.00 -34.00 0.50 0.20 -- -47.48 -55.00 127.00 170 12 \w -45.00 -20.00 0.50 0.80 -- -91.75 45.00 90.00 50 13 \w -46.00 -21.00 0.50 0.80 -- -91.75 45.00 120.00 50 14 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00 90.00 50 15 \w 59.00 104.00 0.50 0.80 -- 113.25 -95.00 -60.00 90 16 \w 113.00 177.00 0.50 0.80 -- 113.25 77.00 150.00 128 17 \w 61.00 96.00 0.50 0.80 -- 113.25 -95.00 120.00 70 18 \w 46.00 75.00 0.50 0.80 -- 113.25 -61.00 120.00 58 19 \w 42.00 69.00 0.50 0.80 -- 113.25 -61.00 -90.00 54 20 \w 137.00 178.00 0.50 0.80 -- 113.25 61.00 0.00 82 21 \w 43.00 75.00 0.50 0.80 -- 113.25 -61.00-120.00 64 22 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00 0.00 50 23 \w 57.00 98.00 0.50 0.80 -- 113.25 -95.00-180.00 82 24 \w 101.00 177.00 0.50 0.80 -- 113.25 45.00 -60.00 152 25 \w 42.00 97.00 0.50 0.80 -- 113.25 -95.00-150.00 110 26 \w 102.00 134.00 0.50 0.80 -- 113.25 15.00 60.00 64 27 \w 138.00 175.00 0.50 0.80 -- 113.25 15.00 60.00 74 28 \w 102.00 134.00 0.50 0.80 -- 113.25 15.00 30.00 64 29 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00-180.00 50 30 \w 43.00 103.00 0.50 0.80 -- 113.25 -95.00 -30.00 120 31 \w 73.00 111.00 0.50 0.80 -- 113.25-125.00 90.00 76 32 \w 44.00 71.00 0.50 0.80 -- 113.25 -61.00 -60.00 54 33 \w 49.00 74.00 0.50 0.80 -- 113.25 -61.00-150.00 50 34 \w -43.00 -18.00 0.50 0.20 -- -47.48 55.00 -89.00 50 35 \w -43.00 -17.00 0.50 0.20 -- -47.48 125.00 120.00 52 36 \w -12.00 15.00 0.50 0.20 -- -47.48 19.00 150.00 54 37 \w -10.00 27.00 0.50 0.20 -- -47.48 19.00 -90.00 74 38 \w -87.00 -38.00 0.50 0.20 -- -47.48 -46.00 29.66 98 39 \w -23.00 5.00 0.50 0.20 -- 47.48 -38.00-120.00 56 40 \w -116.00 -89.00 0.50 0.80 -- -91.75 -47.00 43.74 54 41 \w -106.00 -80.00 0.50 0.80 -- -91.75 -46.00 19.84 52 42 \w -103.00 -78.00 0.50 0.80 -- -91.75 -44.00 18.33 50 43 \w -105.00 -79.00 0.50 0.80 -- -91.75 -46.00 -14.93 52 44 \w -105.00 -79.00 0.50 0.80 -- -91.75 -46.00 -11.25 52 45 \w -106.00 -80.00 0.50 0.80 -- -91.75 -45.00 -30.00 52 46 \w -105.00 -79.00 0.50 0.80 -- -91.75 -45.00 6.20 52 47 \w -114.00 -81.00 0.50 0.80 -- -91.75 -46.00 -47.54 66 48 \w -156.00-130.00 0.50 0.80 -- -91.75 -47.00 43.74 52 49 \w -111.00 -85.00 0.50 0.80 -- -91.75 -47.00 -15.49 52 50 \w -106.00 -81.00 0.50 0.80 -- -91.75 -47.00 19.20 50 51 \w -107.00 -81.00 0.50 0.80 -- -91.75 -47.00 -31.22 52 52 \w -112.00 -83.00 0.50 0.80 -- -91.75 -47.00 -40.80 58 53 \w -153.00-128.00 0.50 0.80 -- -91.75 -77.00 150.00 50 54 \w -106.00 -80.00 0.50 0.80 -- -91.75 -45.00 0.00 52 55 \w 107.00 133.00 0.50 0.80 -- 113.25 61.00 0.00 52 56 \w 108.00 133.00 0.50 0.80 -- 113.25 45.00 0.00 50 57 \w 46.00 72.00 0.50 0.80 -- 113.25 -95.00 -90.00 52 58 \w 116.00 145.00 0.50 0.80 -- 113.25 125.00 -90.00 58 59 \w 142.00 172.00 0.50 0.80 -- 113.25 45.00-180.00 60 60 \w 75.00 100.00 0.50 0.80 -- 113.25 -95.00 -90.00 50 61 \w 81.00 106.00 0.50 0.80 -- 113.25 -95.00-120.00 50 62 \w 106.00 146.00 0.50 0.80 -- 113.25 61.00 60.00 80 63 \w 86.00 111.00 0.50 0.80 -- 113.25-125.00 -90.00 50 64 \w 46.00 76.00 0.50 0.80 -- 113.25-125.00 -90.00 60 65 \w 106.00 150.00 0.50 0.80 -- 113.25 45.00 30.00 88 66 \w 142.00 170.00 0.50 0.80 -- 113.25 61.00 -30.00 56 67 \w 111.00 160.00 0.50 0.80 -- 113.25 77.00 30.00 98 68 \w 109.00 135.00 0.50 0.80 -- 113.25 61.00 -30.00 52 69 \w 138.00 164.00 0.50 0.80 -- 113.25 77.00-180.00 52 70 \w 47.00 73.00 0.50 0.80 -- 113.25 -61.00-180.00 52 71 \w 105.00 133.00 0.50 0.80 -- 113.25 45.00 150.00 56 72 \w 106.00 132.00 0.50 0.80 -- 113.25 61.00 30.00 52 73 \w 143.00 171.00 0.50 0.80 -- 113.25 45.00 90.00 56 74 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00 150.00 50 75 \w 83.00 109.00 0.50 0.80 -- 113.25-125.00 150.00 52 76 \w 79.00 105.00 0.50 0.80 -- 113.25 -95.00 60.00 52 77 \w 70.00 96.00 0.50 0.80 -- 113.25 -95.00 150.00 52 78 \w 47.00 73.00 0.50 0.80 -- 113.25-125.00 150.00 52 79 \w 101.00 135.00 0.50 0.80 -- 113.25 45.00 90.00 68 80 \w 114.00 140.00 0.50 0.80 -- 113.25 125.00 -60.00 52 81 \w 42.00 68.00 0.50 0.80 -- 113.25 -61.00 60.00 52 82 \w 101.00 139.00 0.50 0.80 -- 113.25 45.00 60.00 76 83 \w 119.00 145.00 0.50 0.80 -- 113.25 45.00 -30.00 52 84 \w -82.00 -56.00 0.50 0.20 -- -47.48 -71.00 -13.00 52 85 \w -7.00 18.00 0.50 0.20 -- 14.00 74.00 148.92 50 86 \w 6.00 31.00 0.50 0.20 -- 22.00 62.00 47.92 50 87 \w 5.00 31.00 0.50 0.20 -- 22.00 62.00 -97.03 52 88 \w -36.00 -11.00 0.50 0.20 -- -26.00 -58.00-161.38 50 89 \w -42.00 -17.00 0.50 0.20 -- -30.00 -55.00 -24.26 50 90 \w -42.00 -16.00 0.50 0.20 -- -30.00 -55.00 18.43 52 91 \w -54.00 -29.00 0.50 0.20 -- -42.00 -50.00-148.35 50 92 \w -54.00 -29.00 0.50 0.20 -- -42.00 -50.00 121.39 50 93 \w -54.00 -29.00 0.50 0.20 -- -42.00 -50.00 -94.55 50 94 \w -55.00 -29.00 0.50 0.20 -- -42.00 -49.00 -24.12 52 95 \w -68.00 -21.00 0.50 0.20 -- -47.48 77.00 30.00 94 96 \w -55.00 -27.00 0.50 0.20 -- -47.48 -71.00 -13.00 56 97 \w 27.00 63.00 0.50 0.20 -- 47.48 71.00 117.00 72 98 \w 64.00 91.00 0.50 0.20 -- 47.48 71.00 117.00 54 99 \w -76.00 -50.00 0.50 0.20 -- -62.00 -47.00-106.94 52 100 \w -74.00 -49.00 0.50 0.20 -- -62.00 -47.00-146.74 50 101 \w -77.00 -49.00 0.50 0.20 -- -62.00 -46.00 171.96 56 102 \w -125.00 -99.00 0.50 0.20 -- -62.00 -47.00-106.94 52 103 \w -86.00 -53.00 0.50 0.20 -- -66.00 -47.00 106.17 66 104 \w -78.00 -53.00 0.50 0.20 -- -66.00 -46.00 -20.40 50 105 \w -78.00 -53.00 0.50 0.20 -- -66.00 -47.00 10.63 50 106 \w -82.00 -57.00 0.50 0.20 -- -70.00 -47.00 27.36 50 107 \w -141.00-115.00 0.50 0.20 -- -70.00 -47.00 27.36 52 108 \w -86.00 -57.00 0.50 0.20 -- -70.00 -47.00 -60.38 58 109 \w -82.00 -57.00 0.50 0.20 -- -70.00 -47.00 80.08 50 110 \w -85.00 -59.00 0.50 0.20 -- -70.00 -47.00 170.44 52 111 \w -82.00 -57.00 0.50 0.20 -- -70.00 -46.00 46.55 50 112 \w -83.00 -57.00 0.50 0.20 -- -70.00 -47.00-111.89 52 113 \w -86.00 -57.00 0.50 0.20 -- -70.00 -47.00 145.50 58 114 \w -83.00 -57.00 0.50 0.20 -- -70.00 -46.00 -44.81 52 115 \w -82.00 -57.00 0.50 0.20 -- -70.00 -46.00-163.40 50 116 \w -82.00 -57.00 0.50 0.20 -- -70.00 -47.00 130.62 50 117 \w -87.00 -61.00 0.50 0.20 -- -74.00 -46.00 -77.45 52 118 \w -90.00 -65.00 0.50 0.20 -- -78.00 -45.00-121.14 50 119 \w -94.00 -69.00 0.50 0.80 -- -82.00 -45.00 114.71 50 120 \w -102.00 -76.00 0.50 0.80 -- -90.00 -44.00 28.49 52 121 \w -102.00 -76.00 0.50 0.80 -- -90.00 -43.00 50.88 52 122 \w -108.00 -82.00 0.50 0.80 -- -91.75 -47.00-135.91 52 123 \w -105.00 -79.00 0.50 0.80 -- -91.75 -45.00-150.00 52 124 \w -105.00 -79.00 0.50 0.80 -- -91.75 -45.00-161.51 52 125 \w -107.00 -81.00 0.50 0.80 -- -91.75 -47.00 151.14 52 126 \w -97.00 -71.00 0.50 0.80 -- -91.75 -71.00 -13.00 52 127 \w -104.00 -79.00 0.50 0.80 -- -91.75 -45.00-180.00 50 128 \w -105.00 -79.00 0.50 0.80 -- -91.75 -45.00 97.03 52 129 \w -104.00 -79.00 0.50 0.80 -- -91.75 -45.00 -90.00 50 130 \w -107.00 -81.00 0.50 0.80 -- -91.75 -47.00 140.74 52 131 \w -105.00 -79.00 0.50 0.80 -- -91.75 -46.00 167.71 52 132 \w -106.00 -81.00 0.50 0.80 -- -91.75 -47.00 88.54 50 133 \w -108.00 -82.00 0.50 0.80 -- -91.75 -47.00 76.31 52 134 \w -105.00 -79.00 0.50 0.80 -- -91.75 -46.00 44.43 52 135 \w -104.00 -79.00 0.50 0.80 -- -91.75 -46.00 -73.95 50 136 \w -105.00 -79.00 0.50 0.80 -- -91.75 -45.00-120.00 52 137 \w -163.00-137.00 0.50 0.80 -- -91.75 -45.00-180.00 52 138 \w -72.00 -38.00 0.50 0.80 -- -91.75 61.00 60.00 68 139 \w 107.00 133.00 0.50 0.80 -- 113.25 61.00 -90.00 52 140 \w 115.00 142.00 0.50 0.80 -- 113.25 125.00 30.00 54 141 \w 141.00 167.00 0.50 0.80 -- 113.25 61.00-150.00 52 142 \w 108.00 135.00 0.50 0.80 -- 113.25 61.00-150.00 54 143 \w 77.00 106.00 0.50 0.80 -- 113.25 -95.00 0.00 58 144 \w 93.00 120.00 0.50 0.80 -- 113.25 71.00 117.00 54 145 \w 104.00 130.00 0.50 0.80 -- 113.25 45.00 -30.00 52 146 \w 104.00 142.00 0.50 0.80 -- 113.25 45.00-180.00 76 147 \w 106.00 177.00 0.50 0.80 -- 113.25 61.00-120.00 142 148 \w 86.00 111.00 0.50 0.80 -- 113.25-125.00 120.00 50 149 \w 42.00 70.00 0.50 0.80 -- 113.25 -95.00 0.00 56 150 \w 44.00 81.00 0.50 0.80 -- 113.25-125.00 120.00 74 151 \w 153.00 178.00 0.50 0.80 -- 113.25 45.00 -90.00 50 152 \w 102.00 134.00 0.50 0.80 -- 113.25 45.00 -90.00 64 153 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00 30.00 50 154 \w 152.00 178.00 0.50 0.80 -- 113.25 125.00 60.00 52 155 \w 116.00 142.00 0.50 0.80 -- 113.25 125.00 60.00 52 156 \w 153.00 178.00 0.50 0.80 -- 113.25 61.00-180.00 50 157 \w 137.00 163.00 0.50 0.80 -- 113.25 61.00 150.00 52 158 \w 102.00 128.00 0.50 0.80 -- 113.25 45.00-150.00 52 159 \w 107.00 134.00 0.50 0.80 -- 113.25 61.00-180.00 54 160 \w 106.00 132.00 0.50 0.80 -- 113.25 61.00 150.00 52 161 \w 80.00 106.00 0.50 0.80 -- 113.25 -95.00 120.00 52 162 \w 79.00 105.00 0.50 0.80 -- 113.25 -95.00-180.00 52 163 \w 151.00 177.00 0.50 0.80 -- 113.25 61.00 90.00 52 164 \w 153.00 178.00 0.50 0.80 -- 113.25 45.00 120.00 50 165 \w 111.00 144.00 0.50 0.80 -- 113.25 61.00 90.00 66 166 \w 102.00 134.00 0.50 0.80 -- 113.25 45.00 120.00 64 167 \w 124.00 158.00 0.50 0.80 -- 113.25 125.00 150.00 68 168 \w 51.00 77.00 0.50 0.80 -- 113.25-125.00-180.00 52 169 \w 106.00 131.00 0.50 0.80 -- 113.25 61.00 -60.00 50 170 \w 141.00 173.00 0.50 0.80 -- 113.25 71.00 117.00 64 171 \w 101.00 163.00 0.50 0.80 -- 113.25 45.00-120.00 124 ; _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 0.1076629000 _diffrn_orient_matrix_UB_12 -0.0591057000 _diffrn_orient_matrix_UB_13 0.0320230000 _diffrn_orient_matrix_UB_21 -0.1027955000 _diffrn_orient_matrix_UB_22 -0.0202255000 _diffrn_orient_matrix_UB_23 0.0407915000 _diffrn_orient_matrix_UB_31 -0.0612397000 _diffrn_orient_matrix_UB_32 -0.0700723000 _diffrn_orient_matrix_UB_33 -0.0388047000 _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 0.0343 _diffrn_reflns_av_unetI/netI 0.0105 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 145251 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.208 _diffrn_reflns_theta_min 3.272 _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 5.368 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.572 _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 red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.218 _exptl_crystal_description block _exptl_crystal_F_000 1424 _exptl_crystal_size_max 0.252 _exptl_crystal_size_mid 0.142 _exptl_crystal_size_min 0.047 _refine_diff_density_max 0.404 _refine_diff_density_min -0.587 _refine_diff_density_rms 0.058 _refine_ls_extinction_coef 0.00022(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/1 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 381 _refine_ls_number_reflns 8230 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.120 _refine_ls_R_factor_all 0.0244 _refine_ls_R_factor_gt 0.0241 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+2.3072P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0648 _refine_ls_wR_factor_ref 0.0650 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8076 _reflns_number_total 8230 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00737f1.cif _cod_data_source_block nd_ruc2s4 _cod_database_code 7721115 _shelx_shelxl_version_number 2019/1 _chemical_oxdiff_formula RuCHNOSCl _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 0.786 _shelx_estimated_absorpt_t_min 0.345 _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 2.a Riding coordinates: N3(H3) 2.b Ternary CH refined with riding coordinates: C3(H3A), C30(H30) 2.c Secondary CH2 refined with riding coordinates: C2(H2A,H2B) 2.d Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29) 2.e Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B, H33C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 174 electrons were found in a volume of 1044\%A^3^ in 1 void per unit cell. This is consistent with the presence of 0.88[C6H14] per Asymmetric Unit which account for 176 electrons per unit cell. Dichloromethane, methanol, and n-hexane mixture was used for synthesis and subsequent crystallization. n-hexane was found solvated. Thermal ellipsoids on the solvated hexane and nearby residual electron density peaks suggested partial occupancy and disorder. Our efforts to model the solvent was not successful. For the final refinement cycles, the solvent was MASKed using Olex2, resulting in 44 electrons per asymmetric unit assumed to be 0.88 molecules of hexane. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL nd_ruc2s4_a.res in P2(1)/n nd_ruc2s4.res created by SHELXL-2019/1 at 09:30:43 on 23-Jan-2025 REM Old TITL ND_RuC2S4 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.076, Rweak 0.004, Alpha 0.020 REM 1.294 for 292 systematic absences, Orientation as input REM Formula found by SHELXT: C66 N9 S2 Cl4 Ru2 CELL 1.54184 9.693411 16.409255 24.07466 90 98.9839 90 ZERR 4 0.000037 0.000063 0.000093 0 0.0004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O Ru S UNIT 132 140 8 12 4 4 4 L.S. 8 PLAN 10 SIZE 0.047 0.142 0.252 TEMP -173.2(3) CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ABIN acta wpdb -1 OMIT -4 17 16 OMIT 0 0 2 OMIT 0 1 3 REM REM REM WGHT 0.032700 2.307200 EXTI 0.000221 FVAR 0.24777 RU1 6 0.443469 0.603656 0.912179 11.00000 0.01651 0.01891 = 0.01607 0.00039 0.00002 0.00056 CL1 3 0.678288 0.552717 0.927524 11.00000 0.01762 0.03066 = 0.02914 0.00584 0.00102 0.00217 S1 7 0.372120 0.466628 0.915399 11.00000 0.02272 0.02080 = 0.01761 -0.00014 0.00108 -0.00151 O1 5 -0.224119 0.562658 0.653566 11.00000 0.03450 0.04863 = 0.06116 0.00007 -0.01533 -0.00198 N1 4 0.438326 0.574518 0.827088 11.00000 0.01922 0.02110 = 0.01825 -0.00112 0.00105 0.00000 N2 4 0.370119 0.501324 0.808075 11.00000 0.02836 0.02352 = 0.01706 -0.00276 -0.00032 -0.00434 N3 4 0.295182 0.372881 0.824915 11.00000 0.03159 0.02224 = 0.02052 -0.00353 0.00482 -0.00330 AFIX 3 H3 2 0.303722 0.359951 0.785345 11.00000 -1.20000 AFIX 0 C1 1 0.477708 0.610267 0.784698 11.00000 0.01983 0.02851 = 0.01974 0.00054 0.00234 0.00156 C2 1 0.437973 0.564423 0.730441 11.00000 0.03097 0.03371 = 0.02084 -0.00019 0.00465 -0.00252 AFIX 23 H2A 2 0.521302 0.540492 0.717605 11.00000 -1.20000 H2B 2 0.389867 0.600530 0.700596 11.00000 -1.20000 AFIX 0 C3 1 0.339342 0.497568 0.745466 11.00000 0.03224 0.02612 = 0.01650 -0.00151 0.00171 -0.00166 AFIX 13 H3A 2 0.367340 0.443383 0.731819 11.00000 -1.20000 AFIX 0 C4 1 0.186671 0.513687 0.724374 11.00000 0.03184 0.02529 = 0.01973 0.00215 0.00050 -0.00293 C5 1 0.120848 0.582028 0.741415 11.00000 0.03001 0.03158 = 0.02230 -0.00195 0.00142 -0.00247 AFIX 43 H5 2 0.170569 0.617021 0.768980 11.00000 -1.20000 AFIX 0 C6 1 -0.016679 0.600536 0.719000 11.00000 0.02972 0.03521 = 0.02987 0.00145 0.00481 0.00015 AFIX 43 H6 2 -0.060531 0.647689 0.731076 11.00000 -1.20000 AFIX 0 C7 1 -0.088870 0.549281 0.678823 11.00000 0.03035 0.03627 = 0.03739 0.00585 -0.00625 -0.00504 C8 1 -0.024732 0.480127 0.661918 11.00000 0.04491 0.03268 = 0.04293 -0.00432 -0.01573 -0.00724 H8 2 -0.075547 0.446275 0.634518 11.00000 -1.20000 C9 1 0.112234 0.462180 0.684578 11.00000 0.04146 0.02610 = 0.03331 -0.00376 -0.00789 -0.00029 H9 2 0.159787 0.416807 0.671148 11.00000 -1.20000 C10 1 -0.276778 0.643057 0.656181 11.00000 0.03162 0.05601 = 0.04022 0.00559 0.00208 0.00576 AFIX 137 H10A 2 -0.370565 0.646129 0.634116 11.00000 -1.50000 H10B 2 -0.214881 0.681332 0.640826 11.00000 -1.50000 H10C 2 -0.281241 0.657214 0.695407 11.00000 -1.50000 AFIX 0 C11 1 0.561878 0.685200 0.786443 11.00000 0.02249 0.02818 = 0.02275 0.00200 0.00652 -0.00132 C12 1 0.509025 0.752382 0.754559 11.00000 0.02676 0.03426 = 0.03364 0.00838 0.00428 0.00068 AFIX 43 H12 2 0.415296 0.752112 0.735719 11.00000 -1.20000 AFIX 0 C13 1 0.593342 0.819440 0.750412 11.00000 0.04180 0.03294 = 0.04497 0.01203 0.00481 -0.00216 AFIX 43 H13 2 0.556681 0.866035 0.729779 11.00000 -1.20000 AFIX 0 C14 1 0.731694 0.818515 0.776470 11.00000 0.04077 0.03978 = 0.04601 0.00505 0.00870 -0.01410 AFIX 43 H14 2 0.790395 0.863833 0.772543 11.00000 -1.20000 AFIX 0 C15 1 0.784292 0.752087 0.808034 11.00000 0.02499 0.04721 = 0.03790 0.00456 0.00388 -0.00886 AFIX 43 H15 2 0.878850 0.752051 0.825935 11.00000 -1.20000 AFIX 0 C16 1 0.699619 0.685267 0.813756 11.00000 0.02407 0.03439 = 0.02821 0.00454 0.00301 -0.00214 AFIX 43 H16 2 0.735338 0.640013 0.836099 11.00000 -1.20000 AFIX 0 C17 1 0.343594 0.445376 0.845525 11.00000 0.01875 0.02312 = 0.02146 -0.00107 0.00148 0.00062 C18 1 0.265821 0.306924 0.860068 11.00000 0.02879 0.02383 = 0.01978 -0.00361 0.00056 -0.00578 C19 1 0.344436 0.236557 0.859798 11.00000 0.03277 0.02853 = 0.02718 -0.00285 0.00154 -0.00006 AFIX 43 H19 2 0.420279 0.234653 0.839157 11.00000 -1.20000 AFIX 0 C20 1 0.312011 0.168538 0.889884 11.00000 0.04892 0.02515 = 0.03149 -0.00119 0.00027 0.00030 AFIX 43 H20 2 0.365446 0.120034 0.889699 11.00000 -1.20000 AFIX 0 C21 1 0.201700 0.171820 0.920053 11.00000 0.05527 0.02982 = 0.02536 -0.00114 0.00474 -0.01296 AFIX 43 H21 2 0.179175 0.125425 0.940475 11.00000 -1.20000 AFIX 0 C22 1 0.124399 0.242370 0.920514 11.00000 0.04561 0.03330 = 0.03053 -0.00627 0.01283 -0.01231 AFIX 43 H22 2 0.049403 0.244388 0.941599 11.00000 -1.20000 AFIX 0 C23 1 0.155304 0.310648 0.890355 11.00000 0.03434 0.02716 = 0.03107 -0.00604 0.00730 -0.00361 AFIX 43 H23 2 0.101558 0.359037 0.890509 11.00000 -1.20000 AFIX 0 C24 1 0.253883 0.638402 0.946236 11.00000 0.02058 0.02880 = 0.02216 -0.00211 0.00502 0.00645 C25 1 0.370960 0.635796 0.990932 11.00000 0.02694 0.02380 = 0.01648 -0.00126 0.00450 0.00426 AFIX 43 H25 2 0.365880 0.603782 1.023429 11.00000 -1.20000 AFIX 0 C26 1 0.492812 0.680251 0.986894 11.00000 0.03059 0.02177 = 0.01761 -0.00370 -0.00122 -0.00050 AFIX 43 H26 2 0.569864 0.676560 1.016473 11.00000 -1.20000 AFIX 0 C27 1 0.504117 0.731049 0.939360 11.00000 0.03448 0.01772 = 0.02434 -0.00307 0.00406 -0.00225 C28 1 0.389182 0.733280 0.896245 11.00000 0.03709 0.01716 = 0.02261 0.00279 0.00577 0.00649 AFIX 43 H28 2 0.393797 0.766116 0.864088 11.00000 -1.20000 AFIX 0 C29 1 0.265314 0.687643 0.899224 11.00000 0.02373 0.02665 = 0.02302 0.00091 0.00116 0.01129 AFIX 43 H29 2 0.189462 0.690487 0.869090 11.00000 -1.20000 AFIX 0 C30 1 0.126055 0.587676 0.951453 11.00000 0.02161 0.03874 = 0.02749 0.00010 0.00528 0.00271 AFIX 13 H30 2 0.158605 0.534680 0.969407 11.00000 -1.20000 AFIX 0 C31 1 0.035823 0.568860 0.894965 11.00000 0.02032 0.04860 = 0.03539 -0.00100 0.00155 0.00011 AFIX 137 H31A 2 -0.003357 0.619648 0.877808 11.00000 -1.50000 H31B 2 -0.040268 0.532146 0.900906 11.00000 -1.50000 H31C 2 0.093267 0.542728 0.869978 11.00000 -1.50000 AFIX 0 C32 1 0.041558 0.631900 0.990961 11.00000 0.02862 0.06527 = 0.03858 -0.00821 0.01386 0.00326 AFIX 137 H32A 2 0.100229 0.640422 1.027496 11.00000 -1.50000 H32B 2 -0.039791 0.598854 0.995996 11.00000 -1.50000 H32C 2 0.010168 0.684722 0.974672 11.00000 -1.50000 AFIX 0 C33 1 0.636502 0.776702 0.936089 11.00000 0.04273 0.02899 = 0.03165 -0.00037 0.00342 -0.01098 AFIX 137 H33A 2 0.716571 0.740249 0.946192 11.00000 -1.50000 H33B 2 0.644315 0.822840 0.962240 11.00000 -1.50000 H33C 2 0.635194 0.796872 0.897695 11.00000 -1.50000 AFIX 0 CL2 3 0.366401 0.291569 0.718284 11.00000 0.03045 0.02836 = 0.02398 -0.00516 0.00398 0.00323 HKLF 4 REM nd_ruc2s4_a.res in P2(1)/n REM wR2 = 0.0650, GooF = S = 1.120, Restrained GooF = 1.120 for all data REM R1 = 0.0241 for 8076 Fo > 4sig(Fo) and 0.0244 for all 8230 data REM 381 parameters refined using 0 restraints END WGHT 0.0328 2.3029 REM Highest difference peak 0.404, deepest hole -0.587, 1-sigma level 0.058 Q1 1 0.3701 0.5363 0.9053 11.00000 0.05 0.40 Q2 1 0.4514 0.5205 0.9164 11.00000 0.05 0.38 Q3 1 0.5818 0.5973 0.9169 11.00000 0.05 0.35 Q4 1 0.5374 0.6006 0.8790 11.00000 0.05 0.35 Q5 1 0.5303 0.5443 0.9187 11.00000 0.05 0.35 Q6 1 0.4588 0.5896 0.8563 11.00000 0.05 0.33 Q7 1 0.4588 0.5948 0.7621 11.00000 0.05 0.32 Q8 1 0.3013 0.6014 0.9068 11.00000 0.05 0.31 Q9 1 0.3502 0.5709 0.9443 11.00000 0.05 0.30 Q10 1 0.3903 0.6022 0.9621 11.00000 0.05 0.30 ; _shelx_res_checksum 70452 _shelx_fab_file ; -12 0 -2 0.5797 -0.5746 -12 0 0 -0.4166 1.1560 -12 0 2 -1.4305 2.2227 -12 0 4 -1.1512 1.2519 -12 0 6 -0.3533 -0.9780 -12 0 8 0.0036 -2.0782 -12 0 10 0.9032 -0.9071 -12 0 12 1.6806 0.5182 -12 1 -2 -0.0337 0.2832 -12 1 -1 0.0665 -0.1654 -12 1 0 0.1083 1.4542 -12 1 1 -0.4929 0.5274 -12 1 2 0.1035 0.6575 -12 1 3 -0.6819 0.8557 -12 1 4 0.5469 -0.7692 -12 1 5 -0.4523 0.2653 -12 1 6 0.4830 -1.4630 -12 1 7 -0.4898 -0.5785 -12 1 8 0.0122 -0.5220 -12 1 9 0.1384 -1.0426 -12 1 10 -0.9372 0.9389 -12 1 11 0.1897 -0.3326 -12 1 12 -0.9501 1.1841 -12 2 -2 -0.0630 -1.0089 -12 2 -1 -0.4140 0.5288 -12 2 0 0.4732 -0.0051 -12 2 1 -0.0756 0.6311 -12 2 2 0.0124 0.0517 -12 2 3 0.9800 -0.1952 -12 2 4 -0.4003 -0.2573 -12 2 5 0.4436 -1.4298 -12 2 6 -0.3686 -0.1761 -12 2 7 0.2894 -0.6226 -12 2 8 -0.7621 -0.1014 -12 2 9 -0.0135 0.4932 -12 2 10 -0.9010 0.0061 -12 2 11 -1.3096 0.4824 -12 3 -1 0.0903 -0.3002 -12 3 0 0.4361 0.6479 -12 3 1 -0.6356 -0.7015 -12 3 2 0.1767 -0.0283 -12 3 3 -0.1931 -0.2889 -12 3 4 0.4370 0.1060 -12 3 5 -0.0178 0.0759 -12 3 6 0.5675 -0.2643 -12 3 7 -0.6331 0.3460 -12 3 8 0.1410 -0.2659 -12 3 9 -1.0902 0.1070 -12 3 10 -0.4577 0.7225 -12 4 0 -0.2459 -0.5890 -12 4 1 -0.2333 -0.0466 -12 4 2 -0.2661 -0.4355 -12 4 3 0.2766 0.1199 -12 4 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-0.0372 6 12 9 0.3401 -0.3165 6 12 10 0.2957 -0.0884 6 12 11 0.4581 -0.3197 6 12 12 0.3150 0.0031 6 12 13 0.1713 -0.0398 6 12 14 0.5041 0.0352 6 12 15 -0.0550 -0.3974 6 12 16 0.4019 -0.2414 6 12 17 0.4739 0.5568 6 13 6 1.1096 -0.1579 6 13 7 -0.8491 -0.4943 6 13 8 1.6581 -0.1539 6 13 9 -1.2880 -0.1535 6 13 10 1.5038 0.0315 6 13 11 -0.8849 0.0706 6 13 12 0.5988 0.0021 6 13 13 -1.1422 -0.4614 6 13 14 0.8191 -0.2374 6 13 15 -0.8198 -0.1926 6 13 16 0.6063 -0.4625 6 14 6 -1.0271 -0.0790 6 14 7 1.1694 0.1090 6 14 8 -0.8427 0.0861 6 14 9 0.9341 0.2834 6 14 10 -1.2787 0.1864 6 14 11 0.9933 -0.4086 6 14 12 -1.2198 -0.1948 6 14 13 0.9340 -0.1570 6 14 14 -1.1207 -0.7503 6 15 6 0.5169 -0.1242 6 15 7 -0.3571 0.6114 6 15 8 0.6379 0.4518 6 15 9 -0.3895 0.7454 6 15 10 0.7031 0.1432 6 15 11 -0.7460 0.2670 6 15 12 0.0792 -0.6127 6 16 6 -0.9664 0.5164 6 16 7 0.8277 0.5068 6 16 8 -0.1384 0.3023 6 16 9 0.3768 0.8988 6 16 10 -0.2226 -0.0292 6 17 6 1.1644 1.2039 6 17 7 -0.2239 0.0868 7 0 7 -0.1400 2.7696 7 0 9 0.7142 -0.7046 7 0 11 -1.0451 -2.5416 7 0 13 -2.8165 -1.5540 7 0 15 -0.3037 -0.0679 7 0 17 1.1949 1.7520 7 0 19 1.4836 1.8375 7 0 21 0.5954 1.1989 7 1 7 -2.7485 -1.6868 7 1 8 0.4266 -1.0102 7 1 9 -2.3228 -0.7132 7 1 10 -1.0668 0.0580 7 1 11 -1.0136 -0.5028 7 1 12 -0.6407 -0.7980 7 1 13 -0.3166 0.3719 7 1 14 -1.4853 -0.3455 7 1 15 -0.0559 0.8041 7 1 16 -0.7439 -0.0346 7 1 17 -0.0221 0.0680 7 1 18 1.3476 0.5813 7 1 19 -0.8759 -0.1684 7 1 20 1.2226 1.4608 7 1 21 -1.2513 -0.2049 7 1 22 0.7966 1.2853 7 2 7 -1.7528 -0.2116 7 2 8 -3.0556 -1.6361 7 2 9 -0.3970 -1.4696 7 2 10 -3.2245 -1.7708 7 2 11 -0.4023 -0.3073 7 2 12 -1.9483 0.2326 7 2 13 -1.6042 0.0862 7 2 14 0.4776 1.1919 7 2 15 -0.4804 0.4136 7 2 16 0.8829 0.9392 7 2 17 -0.5885 0.0717 7 2 18 -0.9541 -0.7214 7 2 19 0.5071 0.1419 7 2 20 -1.2364 -0.7864 7 2 21 0.5722 -0.4589 7 2 22 -1.1230 0.4877 7 3 7 -1.7099 0.1162 7 3 8 -1.4566 -0.0283 7 3 9 -3.1754 0.0682 7 3 10 -1.0759 0.1700 7 3 11 -2.2465 -0.0967 7 3 12 -0.3608 0.2958 7 3 13 -1.2425 0.0722 7 3 14 -1.2048 0.0787 7 3 15 0.0688 0.2498 7 3 16 -1.1918 -0.1451 7 3 17 1.5566 0.2136 7 3 18 -0.6615 -0.2127 7 3 19 0.2864 -0.3429 7 3 20 -0.1597 -0.4945 7 3 21 -0.8503 -0.5988 7 4 7 -3.2596 -0.6431 7 4 8 -0.8701 0.3410 7 4 9 -2.0023 -0.4557 7 4 10 -1.7511 0.4598 7 4 11 -1.2854 0.6875 7 4 12 -1.5739 0.1943 7 4 13 -0.4838 0.8454 7 4 14 -0.2836 0.3767 7 4 15 -0.2941 0.2139 7 4 16 1.1044 -0.1460 7 4 17 -1.2556 -0.5256 7 4 18 1.3929 -0.2804 7 4 19 -0.6062 0.3034 7 4 20 1.3532 -0.4177 7 4 21 -0.2778 -0.0716 7 5 7 0.0508 0.5879 7 5 8 -3.0697 -0.3650 7 5 9 -0.4887 0.4529 7 5 10 -2.4993 0.1182 7 5 11 -0.8242 0.2326 7 5 12 -0.7970 0.0174 7 5 13 -1.0764 -0.3881 7 5 14 0.0488 0.0080 7 5 15 -0.1015 -0.2352 7 5 16 0.5762 0.3054 7 5 17 1.6238 -0.1180 7 5 18 -0.1584 0.0079 7 5 19 2.0789 -0.0750 7 5 20 -0.4427 0.8616 7 5 21 0.4604 -0.0606 7 6 7 -1.5856 0.2208 7 6 8 0.1874 0.0448 7 6 9 -2.6668 0.0495 7 6 10 -0.8163 0.0133 7 6 11 -1.3652 0.0300 7 6 12 -0.1804 0.0794 7 6 13 -0.3382 -0.2048 7 6 14 -0.3115 -0.2467 7 6 15 0.9762 -0.1297 7 6 16 0.5729 -0.0789 7 6 17 0.2573 -0.0263 7 6 18 0.4446 -0.3835 7 6 19 0.0515 0.2104 7 6 20 1.1358 -0.1132 7 7 7 -0.5000 -0.2437 7 7 8 -0.8553 0.2998 7 7 9 -0.0310 -0.2760 7 7 10 -1.8681 -0.1668 7 7 11 0.6237 -0.2889 7 7 12 -0.5176 -0.3313 7 7 13 0.1518 -0.1217 7 7 14 0.5471 -0.3668 7 7 15 -0.0188 -0.0881 7 7 16 0.8056 0.1348 7 7 17 0.2445 0.4470 7 7 18 -0.2704 0.2810 7 7 19 -0.1716 0.3424 7 7 20 -1.0075 -0.2628 7 8 7 -0.1233 -0.0520 7 8 8 -0.5858 -0.2908 7 8 9 -1.1995 0.1067 7 8 10 0.7760 -0.1469 7 8 11 0.1973 0.0260 7 8 12 0.9876 -0.2177 7 8 13 0.3369 -0.0030 7 8 14 0.0079 0.1915 7 8 15 0.2290 0.0249 7 8 16 -0.5077 0.0284 7 8 17 -0.9540 -0.5095 7 8 18 -0.4566 -0.1413 7 8 19 -0.2843 0.2779 7 9 7 -0.3256 -0.2787 7 9 8 0.2268 -0.0157 7 9 9 0.1762 -0.3887 7 9 10 -0.0339 0.0300 7 9 11 1.3983 -0.1138 7 9 12 -0.1273 -0.0008 7 9 13 0.2938 0.0823 7 9 14 0.0925 0.0710 7 9 15 -0.6498 0.4819 7 9 16 0.0202 0.6333 7 9 17 -1.2659 0.4033 7 9 18 -1.4196 -0.6159 7 10 7 -0.7547 -0.0120 7 10 8 1.0413 -0.1472 7 10 9 -0.4711 0.2233 7 10 10 1.3256 -0.1492 7 10 11 0.1759 -0.0086 7 10 12 0.5660 0.2070 7 10 13 -0.7437 -0.1367 7 10 14 -1.3716 -0.2500 7 10 15 -0.6115 -0.3844 7 10 16 -1.0648 0.1748 7 10 17 -0.3344 0.2703 7 11 7 2.4836 0.0285 7 11 8 -0.7537 0.0118 7 11 9 1.8425 0.0459 7 11 10 -0.4481 0.1966 7 11 11 0.7930 -0.1321 7 11 12 -1.2285 -0.1109 7 11 13 -0.0611 0.1264 7 11 14 -1.1093 0.0432 7 11 15 -0.5654 0.0584 7 11 16 -1.0728 -0.3850 7 12 7 -1.0720 -0.1739 7 12 8 2.1862 0.3439 7 12 9 -1.6723 -0.0955 7 12 10 2.2503 0.0624 7 12 11 -1.0076 0.0819 7 12 12 0.7378 0.2165 7 12 13 -1.7499 -0.3041 7 12 14 -0.1377 -0.1058 7 12 15 -0.7722 0.0316 7 13 7 1.8173 0.0703 7 13 8 -0.6105 -0.1304 7 13 9 1.8609 0.6246 7 13 10 -1.0917 0.1627 7 13 11 0.8638 0.3666 7 13 12 -0.7335 -0.1244 7 13 13 0.5428 0.2144 7 14 7 0.7917 0.6304 7 14 8 0.0124 0.3054 7 14 9 0.3762 0.2577 7 14 10 0.7246 0.2772 7 14 11 0.0527 0.4176 7 14 12 0.0553 0.5880 7 15 7 -0.4899 -0.0035 7 15 8 1.0201 0.6719 7 15 9 -0.2693 0.6092 8 0 8 3.9427 -0.4158 8 0 10 1.6659 1.3645 8 0 12 -1.0482 2.1033 8 0 14 -0.2155 1.1454 8 0 16 0.8079 -0.3714 8 0 18 1.8460 -1.5558 8 0 20 1.0264 -2.0604 8 1 8 -0.3966 1.8720 8 1 9 2.2765 2.1971 8 1 10 -0.9151 0.4335 8 1 11 0.8493 0.1166 8 1 12 -0.2221 0.0012 8 1 13 -1.0480 0.1803 8 1 14 0.3844 -0.8841 8 1 15 -0.3183 -0.2093 8 1 16 0.2140 -0.5550 8 1 17 1.3303 0.0121 8 1 18 -0.6023 0.4906 8 1 19 0.9979 -0.2594 8 1 20 -1.1292 1.4360 8 2 8 2.1365 0.7797 8 2 9 -0.7803 1.1799 8 2 10 1.6705 1.0706 8 2 11 -0.6788 0.9112 8 2 12 -0.1785 -0.0225 8 2 13 0.0295 -0.3592 8 2 14 0.1620 -0.2704 8 2 15 0.7341 -0.6863 8 2 16 -0.7372 -0.3750 8 2 17 -0.1957 -0.6578 8 2 18 -0.4547 0.2078 8 2 19 -0.5528 0.5374 8 3 8 0.1164 -0.2076 8 3 9 0.3718 -0.1490 8 3 10 -0.3788 -0.2254 8 3 11 1.3940 -0.3324 8 3 12 -0.5722 -0.1321 8 3 13 0.3023 -0.5757 8 3 14 0.2437 -0.2638 8 3 15 -0.6057 -0.0001 8 3 16 0.6209 -0.2289 8 3 17 -0.8376 0.4902 8 3 18 0.2527 -0.1905 8 3 19 -1.2313 0.2472 8 4 8 -0.8328 0.2707 8 4 9 0.0802 -0.2236 8 4 10 0.2371 0.0872 8 4 11 -0.1774 0.0299 8 4 12 0.4980 -0.7197 8 4 13 -0.4951 -0.0565 8 4 14 1.3312 -0.1653 8 4 15 -0.2559 -0.2177 8 4 16 0.2387 0.2591 8 4 17 -0.5926 -0.2462 8 4 18 -0.2617 1.1362 8 4 19 0.2944 -0.6479 8 5 8 1.2875 -0.6796 8 5 9 -0.5637 -0.0188 8 5 10 0.1515 -0.0781 8 5 11 0.6246 -0.4152 8 5 12 -0.6061 0.4198 8 5 13 1.5783 -0.0820 8 5 14 -0.6669 0.4686 8 5 15 1.8224 0.1647 8 5 16 -0.2433 -0.0186 8 5 17 1.7888 1.0474 8 5 18 -0.2135 -0.5581 8 6 8 -0.8286 -0.2092 8 6 9 -0.0868 0.0405 8 6 10 0.2525 0.2192 8 6 11 0.5827 0.0205 8 6 12 0.7573 -0.4839 8 6 13 0.2233 0.2554 8 6 14 2.4587 0.1594 8 6 15 0.4727 0.3077 8 6 16 2.1914 0.1113 8 6 17 -0.6012 -0.7192 8 6 18 2.0853 0.8110 8 7 8 -0.0050 0.3271 8 7 9 -0.7808 -0.0006 8 7 10 0.6346 0.1888 8 7 11 0.6616 0.4546 8 7 12 0.8104 -0.1183 8 7 13 2.0856 -0.1872 8 7 14 0.8471 -0.4204 8 7 15 2.5746 -0.1987 8 7 16 0.8347 0.4757 8 7 17 1.3678 -0.0904 8 8 8 -0.1241 -0.0778 8 8 9 -0.4558 0.3294 8 8 10 1.0181 0.0332 8 8 11 1.6510 -0.0454 8 8 12 1.4286 0.1636 8 8 13 1.0176 -0.1063 8 8 14 2.1454 -0.0043 8 8 15 0.8484 -0.3242 8 8 16 1.1109 -0.6904 8 8 17 0.4655 0.2625 8 9 8 -0.8921 0.2127 8 9 9 0.6797 0.0034 8 9 10 0.8542 0.1326 8 9 11 0.8841 -0.4622 8 9 12 1.4617 0.0306 8 9 13 1.7523 0.1270 8 9 14 0.8151 0.2965 8 9 15 1.5435 0.5643 8 9 16 -0.4117 0.3196 8 10 8 0.5246 0.1302 8 10 9 0.5459 -0.0944 8 10 10 2.3373 0.2782 8 10 11 1.6090 0.3093 8 10 12 0.0722 -0.4415 8 10 13 0.1816 -0.0178 8 10 14 0.5402 -0.1223 8 10 15 0.6832 0.7950 8 11 8 0.6131 -0.1374 8 11 9 0.6325 0.3474 8 11 10 0.8872 -0.6348 8 11 11 0.4962 0.0943 8 11 12 1.5590 0.4719 8 11 13 -0.2394 -0.2395 8 12 8 0.5394 0.0323 8 12 9 1.6899 -0.0035 8 12 10 0.4685 0.2826 8 12 11 0.2604 -0.2390 8 12 12 -1.1305 -0.5516 8 13 8 0.0149 0.5059 8 13 9 0.4755 0.0295 8 13 10 0.4700 0.0170 8 14 8 2.1759 0.3874 9 0 9 0.6074 -1.8446 9 0 11 -1.8379 -1.4513 9 0 13 -0.9474 -0.8265 9 0 15 1.3672 -0.4785 9 0 17 2.4926 1.1109 9 1 9 -1.1019 -1.2037 9 1 10 -0.7138 -1.9590 9 1 11 -0.0584 0.3445 9 1 12 -0.9539 -0.0648 9 1 13 0.5105 0.7773 9 1 14 -0.0680 -0.1075 9 1 15 0.5712 0.3464 9 1 16 1.4608 0.7281 9 1 17 0.5167 -0.4414 9 2 9 -0.6221 -0.6717 9 2 10 -1.4434 -0.3443 9 2 11 -1.1134 -0.3785 9 2 12 -0.3755 0.2274 9 2 13 -0.1156 0.2032 9 2 14 1.6791 0.5749 9 2 15 -0.1235 0.2389 9 2 16 0.5007 -0.2259 9 2 17 0.2551 0.6427 9 3 9 -0.7011 0.2476 9 3 10 -0.2643 0.4053 9 3 11 -0.6534 0.4901 9 3 12 -0.6931 0.4446 9 3 13 -0.1976 -0.1858 9 3 14 -0.5233 0.2656 9 3 15 -0.2892 -0.2088 9 3 16 0.8102 0.3292 9 4 9 -1.3440 0.4516 9 4 10 -0.5964 0.4004 9 4 11 -0.9038 0.0738 9 4 12 -1.4103 -0.4416 9 4 13 0.5787 0.5682 9 4 14 -0.8553 -0.0620 9 4 15 -0.0392 -0.0203 9 4 16 -1.5487 -0.4759 9 5 9 -1.0821 -0.0372 9 5 10 -1.1857 0.1618 9 5 11 -1.4065 -0.0663 9 5 12 -0.9341 0.1738 9 5 13 -1.2956 -0.3298 9 5 14 -0.5222 0.0896 9 5 15 -0.9616 -0.1639 9 5 16 1.5838 1.3541 9 6 9 -1.4965 0.0218 9 6 10 -0.4734 -0.7138 9 6 11 -1.9534 -0.4425 9 6 12 -1.0565 -0.3330 9 6 13 -0.1604 0.8843 9 6 14 -0.6074 0.2117 9 6 15 -0.1298 -0.0881 9 7 9 -0.0325 0.0769 9 7 10 -0.9359 0.0841 9 7 11 -0.3714 -0.5672 9 7 12 -0.5576 -0.2286 9 7 13 -0.3337 -0.3587 9 7 14 -0.1402 -0.0298 9 8 9 -0.0486 0.2079 9 8 10 1.0833 0.6228 9 8 11 -0.4864 -0.0370 9 8 12 0.3388 0.0744 9 8 13 0.1475 0.0255 9 9 9 -0.5705 -0.4161 9 9 10 -0.1475 -0.4560 9 9 11 1.0143 0.3583 9 9 12 0.2208 0.1978 9 10 9 1.1381 0.8784 9 10 10 0.8486 -0.1809 9 10 11 -1.0144 -0.6811 9 11 9 1.4624 -0.2948 9 11 10 1.1702 0.6028 10 0 10 -1.9250 1.7896 10 0 12 -1.7350 1.2109 10 0 14 -0.3177 0.0772 10 1 10 0.0074 -0.5189 10 1 11 -0.9136 0.4426 10 1 12 0.6354 -1.0519 10 1 13 -1.7194 -0.6131 10 1 14 1.3902 -1.0812 10 2 10 -0.1345 -0.5288 10 2 11 0.9253 -0.1189 10 2 12 0.0603 -0.2416 10 2 13 2.5503 -0.1403 10 3 10 0.3829 0.1558 10 3 11 0.9704 -0.4106 10 3 12 1.0076 0.1066 10 3 13 0.4544 -0.5483 10 4 10 1.3659 -0.6196 10 4 11 0.5360 0.2604 10 4 12 1.4763 -0.3090 10 4 13 1.5133 0.9925 10 5 10 0.7016 0.7614 10 5 11 0.8304 0.0389 10 5 12 0.7144 0.2482 10 6 10 0.2805 -0.1777 10 6 11 0.0152 0.0891 10 7 10 -0.4814 -0.3580 0 0 0 0.0 0.0 ; _shelx_fab_checksum 85536 _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a MITIGEN holder' _olex2_submission_original_sample_id NDB_250122_Sc_RuC2S4 _olex2_submission_special_instructions 'No special instructions were received' _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 1.792 _oxdiff_exptl_absorpt_empirical_full_min 0.721 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.44347(2) 0.60366(2) 0.91218(2) 0.01743(5) Uani 1 1 d . . . . . Cl1 Cl 0.67829(4) 0.55272(2) 0.92752(2) 0.02609(8) Uani 1 1 d . . . . . S1 S 0.37212(4) 0.46663(2) 0.91540(2) 0.02060(8) Uani 1 1 d . . . . . O1 O -0.22412(15) 0.56266(10) 0.65357(7) 0.0505(4) Uani 1 1 d . . . . . N1 N 0.43833(13) 0.57452(8) 0.82709(5) 0.0197(2) Uani 1 1 d . . . . . N2 N 0.37012(14) 0.50132(8) 0.80807(5) 0.0234(3) Uani 1 1 d . . . . . N3 N 0.29518(15) 0.37288(8) 0.82492(6) 0.0247(3) Uani 1 1 d . . . . . H3 H 0.303722 0.359951 0.785345 0.030 Uiso 1 1 d R U . . . C1 C 0.47771(16) 0.61027(10) 0.78470(7) 0.0228(3) Uani 1 1 d . . . . . C2 C 0.43797(18) 0.56442(11) 0.73044(7) 0.0284(3) Uani 1 1 d . . . . . H2A H 0.521302 0.540492 0.717605 0.034 Uiso 1 1 calc R U . . . H2B H 0.389867 0.600530 0.700596 0.034 Uiso 1 1 calc R U . . . C3 C 0.33934(17) 0.49757(10) 0.74547(6) 0.0252(3) Uani 1 1 d . . . . . H3A H 0.367340 0.443383 0.731819 0.030 Uiso 1 1 calc R U . . . C4 C 0.18667(18) 0.51369(10) 0.72437(7) 0.0260(3) Uani 1 1 d . . . . . C5 C 0.12085(18) 0.58203(11) 0.74142(7) 0.0282(3) Uani 1 1 d . . . . . H5 H 0.170569 0.617021 0.768980 0.034 Uiso 1 1 calc R U . . . C6 C -0.01668(19) 0.60054(11) 0.71900(8) 0.0316(4) Uani 1 1 d . . . . . H6 H -0.060531 0.647689 0.731076 0.038 Uiso 1 1 calc R U . . . C7 C -0.08887(19) 0.54928(12) 0.67882(8) 0.0359(4) Uani 1 1 d . . . . . C8 C -0.0247(2) 0.48013(12) 0.66192(9) 0.0426(5) Uani 1 1 d . . . . . H8 H -0.076(3) 0.4463(16) 0.6345(11) 0.051 Uiso 1 1 d . U . . . C9 C 0.1122(2) 0.46218(11) 0.68458(8) 0.0351(4) Uani 1 1 d . . . . . H9 H 0.160(3) 0.4168(15) 0.6711(10) 0.042 Uiso 1 1 d . U . . . C10 C -0.2768(2) 0.64306(14) 0.65618(9) 0.0430(5) Uani 1 1 d . . . . . H10A H -0.370565 0.646129 0.634116 0.064 Uiso 1 1 calc R U . . . H10B H -0.214881 0.681332 0.640826 0.064 Uiso 1 1 calc R U . . . H10C H -0.281241 0.657214 0.695407 0.064 Uiso 1 1 calc R U . . . C11 C 0.56188(16) 0.68520(10) 0.78644(7) 0.0242(3) Uani 1 1 d . . . . . C12 C 0.50902(18) 0.75238(11) 0.75456(8) 0.0316(4) Uani 1 1 d . . . . . H12 H 0.415296 0.752112 0.735719 0.038 Uiso 1 1 calc R U . . . C13 C 0.5933(2) 0.81944(12) 0.75041(9) 0.0401(4) Uani 1 1 d . . . . . H13 H 0.556681 0.866035 0.729779 0.048 Uiso 1 1 calc R U . . . C14 C 0.7317(2) 0.81851(13) 0.77647(9) 0.0420(4) Uani 1 1 d . . . . . H14 H 0.790395 0.863833 0.772543 0.050 Uiso 1 1 calc R U . . . C15 C 0.78429(19) 0.75209(13) 0.80803(8) 0.0368(4) Uani 1 1 d . . . . . H15 H 0.878850 0.752051 0.825935 0.044 Uiso 1 1 calc R U . . . C16 C 0.69962(17) 0.68527(11) 0.81376(7) 0.0290(3) Uani 1 1 d . . . . . H16 H 0.735338 0.640013 0.836099 0.035 Uiso 1 1 calc R U . . . C17 C 0.34359(15) 0.44538(9) 0.84553(6) 0.0213(3) Uani 1 1 d . . . . . C18 C 0.26582(17) 0.30692(10) 0.86007(6) 0.0245(3) Uani 1 1 d . . . . . C19 C 0.34444(19) 0.23656(11) 0.85980(7) 0.0298(3) Uani 1 1 d . . . . . H19 H 0.420279 0.234653 0.839157 0.036 Uiso 1 1 calc R U . . . C20 C 0.3120(2) 0.16854(11) 0.88988(8) 0.0358(4) Uani 1 1 d . . . . . H20 H 0.365446 0.120034 0.889699 0.043 Uiso 1 1 calc R U . . . C21 C 0.2017(2) 0.17182(11) 0.92005(8) 0.0370(4) Uani 1 1 d . . . . . H21 H 0.179175 0.125425 0.940475 0.044 Uiso 1 1 calc R U . . . C22 C 0.1244(2) 0.24237(12) 0.92051(8) 0.0357(4) Uani 1 1 d . . . . . H22 H 0.049403 0.244388 0.941599 0.043 Uiso 1 1 calc R U . . . C23 C 0.15530(19) 0.31065(11) 0.89035(7) 0.0306(4) Uani 1 1 d . . . . . H23 H 0.101558 0.359037 0.890509 0.037 Uiso 1 1 calc R U . . . C24 C 0.25388(16) 0.63840(10) 0.94624(6) 0.0237(3) Uani 1 1 d . . . . . C25 C 0.37096(16) 0.63580(10) 0.99093(6) 0.0223(3) Uani 1 1 d . . . . . H25 H 0.365880 0.603782 1.023429 0.027 Uiso 1 1 calc R U . . . C26 C 0.49281(17) 0.68025(9) 0.98689(6) 0.0239(3) Uani 1 1 d . . . . . H26 H 0.569864 0.676560 1.016473 0.029 Uiso 1 1 calc R U . . . C27 C 0.50412(18) 0.73105(9) 0.93936(7) 0.0256(3) Uani 1 1 d . . . . . C28 C 0.38918(18) 0.73328(9) 0.89625(7) 0.0255(3) Uani 1 1 d . . . . . H28 H 0.393797 0.766116 0.864088 0.031 Uiso 1 1 calc R U . . . C29 C 0.26531(16) 0.68764(10) 0.89922(7) 0.0247(3) Uani 1 1 d . . . . . H29 H 0.189462 0.690487 0.869090 0.030 Uiso 1 1 calc R U . . . C30 C 0.12606(17) 0.58768(12) 0.95145(7) 0.0291(3) Uani 1 1 d . . . . . H30 H 0.158605 0.534680 0.969407 0.035 Uiso 1 1 calc R U . . . C31 C 0.03582(18) 0.56886(13) 0.89496(8) 0.0351(4) Uani 1 1 d . . . . . H31A H -0.003357 0.619648 0.877808 0.053 Uiso 1 1 calc R U . . . H31B H -0.040268 0.532146 0.900906 0.053 Uiso 1 1 calc R U . . . H31C H 0.093267 0.542728 0.869978 0.053 Uiso 1 1 calc R U . . . C32 C 0.0416(2) 0.63190(15) 0.99096(9) 0.0432(5) Uani 1 1 d . . . . . H32A H 0.100229 0.640422 1.027496 0.065 Uiso 1 1 calc R U . . . H32B H -0.039791 0.598854 0.995996 0.065 Uiso 1 1 calc R U . . . H32C H 0.010168 0.684722 0.974672 0.065 Uiso 1 1 calc R U . . . C33 C 0.6365(2) 0.77670(11) 0.93609(8) 0.0347(4) Uani 1 1 d . . . . . H33A H 0.716571 0.740249 0.946192 0.052 Uiso 1 1 calc R U . . . H33B H 0.644315 0.822840 0.962240 0.052 Uiso 1 1 calc R U . . . H33C H 0.635194 0.796872 0.897695 0.052 Uiso 1 1 calc R U . . . Cl2 Cl 0.36640(4) 0.29157(2) 0.71828(2) 0.02762(8) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01651(7) 0.01891(7) 0.01607(7) 0.00039(4) 0.00002(4) 0.00056(4) Cl1 0.01762(16) 0.03066(19) 0.02914(18) 0.00584(14) 0.00102(13) 0.00217(13) S1 0.02272(16) 0.02080(17) 0.01761(16) -0.00014(12) 0.00108(13) -0.00151(13) O1 0.0345(7) 0.0486(9) 0.0612(10) 0.0001(7) -0.0153(7) -0.0020(6) N1 0.0192(6) 0.0211(6) 0.0183(6) -0.0011(5) 0.0011(5) 0.0000(5) N2 0.0284(7) 0.0235(6) 0.0171(6) -0.0028(5) -0.0003(5) -0.0043(5) N3 0.0316(7) 0.0222(6) 0.0205(6) -0.0035(5) 0.0048(5) -0.0033(5) C1 0.0198(7) 0.0285(8) 0.0197(7) 0.0005(6) 0.0023(6) 0.0016(6) C2 0.0310(8) 0.0337(9) 0.0208(7) -0.0002(6) 0.0047(6) -0.0025(7) C3 0.0322(8) 0.0261(8) 0.0165(7) -0.0015(6) 0.0017(6) -0.0017(6) C4 0.0318(8) 0.0253(8) 0.0197(7) 0.0021(6) 0.0005(6) -0.0029(6) C5 0.0300(8) 0.0316(8) 0.0223(8) -0.0020(6) 0.0014(6) -0.0025(7) C6 0.0297(9) 0.0352(9) 0.0299(9) 0.0015(7) 0.0048(7) 0.0001(7) C7 0.0304(9) 0.0363(9) 0.0374(10) 0.0059(8) -0.0062(7) -0.0050(7) C8 0.0449(11) 0.0327(10) 0.0429(11) -0.0043(8) -0.0157(9) -0.0072(8) C9 0.0415(10) 0.0261(8) 0.0333(9) -0.0038(7) -0.0079(8) -0.0003(7) C10 0.0316(9) 0.0560(13) 0.0402(11) 0.0056(9) 0.0021(8) 0.0058(9) C11 0.0225(7) 0.0282(8) 0.0227(7) 0.0020(6) 0.0065(6) -0.0013(6) C12 0.0268(8) 0.0343(9) 0.0336(9) 0.0084(7) 0.0043(7) 0.0007(7) C13 0.0418(10) 0.0329(9) 0.0450(11) 0.0120(8) 0.0048(8) -0.0022(8) C14 0.0408(10) 0.0398(10) 0.0460(11) 0.0051(9) 0.0087(9) -0.0141(8) C15 0.0250(8) 0.0472(11) 0.0379(10) 0.0046(8) 0.0039(7) -0.0089(8) C16 0.0241(8) 0.0344(9) 0.0282(8) 0.0045(7) 0.0030(6) -0.0021(7) C17 0.0187(7) 0.0231(7) 0.0215(7) -0.0011(6) 0.0015(5) 0.0006(5) C18 0.0288(8) 0.0238(7) 0.0198(7) -0.0036(6) 0.0006(6) -0.0058(6) C19 0.0328(8) 0.0285(8) 0.0272(8) -0.0029(7) 0.0015(7) -0.0001(7) C20 0.0489(11) 0.0251(8) 0.0315(9) -0.0012(7) 0.0003(8) 0.0003(8) C21 0.0553(12) 0.0298(9) 0.0254(8) -0.0011(7) 0.0047(8) -0.0130(8) C22 0.0456(10) 0.0333(9) 0.0305(9) -0.0063(7) 0.0128(8) -0.0123(8) C23 0.0343(9) 0.0272(8) 0.0311(8) -0.0060(7) 0.0073(7) -0.0036(7) C24 0.0206(7) 0.0288(8) 0.0222(7) -0.0021(6) 0.0050(6) 0.0064(6) C25 0.0269(7) 0.0238(7) 0.0165(7) -0.0013(5) 0.0045(6) 0.0043(6) C26 0.0306(8) 0.0218(7) 0.0176(7) -0.0037(6) -0.0012(6) -0.0005(6) C27 0.0345(8) 0.0177(7) 0.0243(7) -0.0031(6) 0.0041(6) -0.0023(6) C28 0.0371(9) 0.0172(7) 0.0226(7) 0.0028(6) 0.0058(6) 0.0065(6) C29 0.0237(7) 0.0266(8) 0.0230(7) 0.0009(6) 0.0012(6) 0.0113(6) C30 0.0216(7) 0.0387(9) 0.0275(8) 0.0001(7) 0.0053(6) 0.0027(7) C31 0.0203(8) 0.0486(11) 0.0354(9) -0.0010(8) 0.0016(7) 0.0001(7) C32 0.0286(9) 0.0653(14) 0.0386(10) -0.0082(10) 0.0139(8) 0.0033(9) C33 0.0427(10) 0.0290(9) 0.0316(9) -0.0004(7) 0.0034(7) -0.0110(7) Cl2 0.03045(19) 0.02836(19) 0.02398(17) -0.00516(14) 0.00398(14) 0.00323(14) 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 -3 -2 5 0.0379 3 2 -5 0.0089 4 -3 -2 0.0428 -5 -3 -3 0.0749 0 -1 -1 0.1194 -4 4 -5 0.0710 0 0 1 0.0543 -1 -4 5 0.0589 0 3 -5 0.0393 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 86.490(13) . . ? N1 Ru1 Cl1 87.03(4) . . ? N1 Ru1 S1 81.51(4) . . ? N1 Ru1 C24 121.95(5) . . ? N1 Ru1 C25 160.09(5) . . ? N1 Ru1 C26 154.71(6) . . ? N1 Ru1 C27 117.59(6) . . ? N1 Ru1 C28 94.66(5) . . ? N1 Ru1 C29 96.10(5) . . ? C24 Ru1 Cl1 149.35(4) . . ? C24 Ru1 S1 88.20(4) . . ? C24 Ru1 C27 81.13(6) . . ? C24 Ru1 C28 68.00(6) . . ? C25 Ru1 Cl1 112.10(4) . . ? C25 Ru1 S1 93.78(4) . . ? C25 Ru1 C24 38.24(6) . . ? C25 Ru1 C27 68.11(6) . . ? C25 Ru1 C28 79.53(6) . . ? C25 Ru1 C29 67.62(6) . . ? C26 Ru1 Cl1 89.61(4) . . ? C26 Ru1 S1 123.31(4) . . ? C26 Ru1 C24 68.44(6) . . ? C26 Ru1 C25 37.47(6) . . ? C26 Ru1 C27 37.77(6) . . ? C26 Ru1 C28 66.73(6) . . ? C26 Ru1 C29 79.74(6) . . ? C27 Ru1 Cl1 94.63(5) . . ? C27 Ru1 S1 160.90(4) . . ? C28 Ru1 Cl1 123.82(5) . . ? C28 Ru1 S1 149.37(5) . . ? C28 Ru1 C27 36.64(6) . . ? C29 Ru1 Cl1 161.44(5) . . ? C29 Ru1 S1 112.05(5) . . ? C29 Ru1 C24 37.40(6) . . ? C29 Ru1 C27 67.68(6) . . ? C29 Ru1 C28 37.80(6) . . ? C17 S1 Ru1 99.59(6) . . ? C7 O1 C10 116.98(16) . . ? N2 N1 Ru1 116.69(9) . . ? C1 N1 Ru1 134.98(11) . . ? C1 N1 N2 108.22(12) . . ? N1 N2 C3 111.86(12) . . ? C17 N2 N1 119.61(12) . . ? C17 N2 C3 128.52(13) . . ? C17 N3 H3 117.8 . . ? C17 N3 C18 122.78(13) . . ? C18 N3 H3 117.4 . . ? N1 C1 C2 113.17(14) . . ? N1 C1 C11 126.17(14) . . ? C11 C1 C2 120.52(14) . . ? C1 C2 H2A 111.0 . . ? C1 C2 H2B 111.0 . . ? C1 C2 C3 103.72(13) . . ? H2A C2 H2B 109.0 . . ? C3 C2 H2A 111.0 . . ? C3 C2 H2B 111.0 . . ? N2 C3 C2 100.08(12) . . ? N2 C3 H3A 110.3 . . ? N2 C3 C4 111.30(13) . . ? C2 C3 H3A 110.3 . . ? C4 C3 C2 114.15(14) . . ? C4 C3 H3A 110.3 . . ? C5 C4 C3 121.00(15) . . ? C5 C4 C9 118.87(16) . . ? C9 C4 C3 120.02(16) . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.34(16) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 120.4 . . ? C7 C6 C5 119.14(17) . . ? C7 C6 H6 120.4 . . ? O1 C7 C6 123.69(18) . . ? O1 C7 C8 116.22(17) . . ? C8 C7 C6 120.08(17) . . ? C7 C8 H8 118.7(16) . . ? C7 C8 C9 120.31(17) . . ? C9 C8 H8 121.0(16) . . ? C4 C9 H9 118.6(15) . . ? C8 C9 C4 120.25(18) . . ? C8 C9 H9 120.9(15) . . ? O1 C10 H10A 109.5 . . ? O1 C10 H10B 109.5 . . ? O1 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C1 119.35(15) . . ? C16 C11 C1 120.00(15) . . ? C16 C11 C12 120.12(15) . . ? C11 C12 H12 120.1 . . ? C13 C12 C11 119.88(17) . . ? C13 C12 H12 120.1 . . ? C12 C13 H13 120.1 . . ? C12 C13 C14 119.88(18) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.8 . . ? C15 C14 C13 120.33(18) . . ? C15 C14 H14 119.8 . . ? C14 C15 H15 119.8 . . ? C14 C15 C16 120.32(17) . . ? C16 C15 H15 119.8 . . ? C11 C16 H16 120.3 . . ? C15 C16 C11 119.43(16) . . ? C15 C16 H16 120.3 . . ? N2 C17 S1 120.49(12) . . ? N2 C17 N3 116.77(14) . . ? N3 C17 S1 122.73(12) . . ? C19 C18 N3 117.91(15) . . ? C19 C18 C23 120.65(16) . . ? C23 C18 N3 121.26(15) . . ? C18 C19 H19 120.1 . . ? C18 C19 C20 119.80(17) . . ? C20 C19 H19 120.1 . . ? C19 C20 H20 120.1 . . ? C21 C20 C19 119.81(18) . . ? C21 C20 H20 120.1 . . ? C20 C21 H21 119.9 . . ? C22 C21 C20 120.11(17) . . ? C22 C21 H21 119.9 . . ? C21 C22 H22 119.7 . . ? C21 C22 C23 120.62(17) . . ? C23 C22 H22 119.7 . . ? C18 C23 C22 119.00(17) . . ? C18 C23 H23 120.5 . . ? C22 C23 H23 120.5 . . ? C25 C24 Ru1 70.35(8) . . ? C25 C24 C30 118.83(14) . . ? C29 C24 Ru1 71.00(9) . . ? C29 C24 C25 117.80(15) . . ? C29 C24 C30 123.36(14) . . ? C30 C24 Ru1 129.06(11) . . ? Ru1 C25 H25 130.2 . . ? C24 C25 Ru1 71.41(8) . . ? C24 C25 H25 119.8 . . ? C26 C25 Ru1 71.19(9) . . ? C26 C25 C24 120.46(14) . . ? C26 C25 H25 119.8 . . ? Ru1 C26 H26 128.7 . . ? C25 C26 Ru1 71.33(8) . . ? C25 C26 H26 119.1 . . ? C25 C26 C27 121.81(14) . . ? C27 C26 Ru1 73.24(9) . . ? C27 C26 H26 119.1 . . ? C26 C27 Ru1 68.99(8) . . ? C26 C27 C33 120.36(15) . . ? C28 C27 Ru1 70.47(9) . . ? C28 C27 C26 117.13(15) . . ? C28 C27 C33 122.48(15) . . ? C33 C27 Ru1 129.69(12) . . ? Ru1 C28 H28 130.3 . . ? C27 C28 Ru1 72.89(9) . . ? C27 C28 H28 119.1 . . ? C27 C28 C29 121.86(15) . . ? C29 C28 Ru1 70.46(9) . . ? C29 C28 H28 119.1 . . ? Ru1 C29 H29 129.6 . . ? C24 C29 Ru1 71.60(8) . . ? C24 C29 C28 120.92(14) . . ? C24 C29 H29 119.5 . . ? C28 C29 Ru1 71.75(9) . . ? C28 C29 H29 119.5 . . ? C24 C30 H30 107.9 . . ? C24 C30 C31 113.52(15) . . ? C24 C30 C32 108.36(16) . . ? C31 C30 H30 107.9 . . ? C31 C30 C32 111.16(15) . . ? C32 C30 H30 107.9 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C27 C33 H33A 109.5 . . ? C27 C33 H33B 109.5 . . ? C27 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? 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 2.3987(4) . ? Ru1 S1 2.3573(4) . ? Ru1 N1 2.0966(12) . ? Ru1 C24 2.2012(15) . ? Ru1 C25 2.1870(14) . ? Ru1 C26 2.1852(15) . ? Ru1 C27 2.2413(15) . ? Ru1 C28 2.2103(15) . ? Ru1 C29 2.1933(15) . ? S1 C17 1.6978(15) . ? O1 C7 1.374(2) . ? O1 C10 1.420(3) . ? N1 N2 1.4123(18) . ? N1 C1 1.286(2) . ? N2 C3 1.4914(19) . ? N2 C17 1.339(2) . ? N3 H3 0.9920 . ? N3 C17 1.345(2) . ? N3 C18 1.430(2) . ? C1 C2 1.504(2) . ? C1 C11 1.473(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.535(2) . ? C3 H3A 1.0000 . ? C3 C4 1.511(2) . ? C4 C5 1.384(2) . ? C4 C9 1.392(2) . ? C5 H5 0.9500 . ? C5 C6 1.391(3) . ? C6 H6 0.9500 . ? C6 C7 1.386(3) . ? C7 C8 1.385(3) . ? C8 H8 0.94(3) . ? C8 C9 1.386(3) . ? C9 H9 0.96(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.394(2) . ? C11 C16 1.393(2) . ? C12 H12 0.9500 . ? C12 C13 1.384(3) . ? C13 H13 0.9500 . ? C13 C14 1.389(3) . ? C14 H14 0.9500 . ? C14 C15 1.380(3) . ? C15 H15 0.9500 . ? C15 C16 1.389(2) . ? C16 H16 0.9500 . ? C18 C19 1.384(2) . ? C18 C23 1.388(2) . ? C19 H19 0.9500 . ? C19 C20 1.393(3) . ? C20 H20 0.9500 . ? C20 C21 1.384(3) . ? C21 H21 0.9500 . ? C21 C22 1.380(3) . ? C22 H22 0.9500 . ? C22 C23 1.393(3) . ? C23 H23 0.9500 . ? C24 C25 1.437(2) . ? C24 C29 1.409(2) . ? C24 C30 1.514(2) . ? C25 H25 0.9500 . ? C25 C26 1.404(2) . ? C26 H26 0.9500 . ? C26 C27 1.434(2) . ? C27 C28 1.400(2) . ? C27 C33 1.499(2) . ? C28 H28 0.9500 . ? C28 C29 1.426(2) . ? C29 H29 0.9500 . ? C30 H30 1.0000 . ? C30 C31 1.529(2) . ? C30 C32 1.531(2) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? 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 2.92(13) . . . . ? Ru1 S1 C17 N3 -177.60(12) . . . . ? Ru1 N1 N2 C3 164.79(10) . . . . ? Ru1 N1 N2 C17 -16.33(17) . . . . ? Ru1 N1 C1 C2 -175.18(11) . . . . ? Ru1 N1 C1 C11 9.0(3) . . . . ? Ru1 C24 C25 C26 53.68(13) . . . . ? Ru1 C24 C29 C28 -54.26(13) . . . . ? Ru1 C24 C30 C31 -70.28(19) . . . . ? Ru1 C24 C30 C32 165.72(13) . . . . ? Ru1 C25 C26 C27 55.40(14) . . . . ? Ru1 C26 C27 C28 53.20(13) . . . . ? Ru1 C26 C27 C33 -124.60(15) . . . . ? Ru1 C27 C28 C29 52.89(14) . . . . ? Ru1 C28 C29 C24 54.20(13) . . . . ? O1 C7 C8 C9 179.19(19) . . . . ? N1 N2 C3 C2 17.01(16) . . . . ? N1 N2 C3 C4 -104.00(15) . . . . ? N1 N2 C17 S1 7.9(2) . . . . ? N1 N2 C17 N3 -171.61(13) . . . . ? N1 C1 C2 C3 10.00(18) . . . . ? N1 C1 C11 C12 -122.62(18) . . . . ? N1 C1 C11 C16 65.7(2) . . . . ? N2 N1 C1 C2 0.68(18) . . . . ? N2 N1 C1 C11 -175.09(14) . . . . ? N2 C3 C4 C5 52.0(2) . . . . ? N2 C3 C4 C9 -131.97(16) . . . . ? N3 C18 C19 C20 -174.86(15) . . . . ? N3 C18 C23 C22 175.05(15) . . . . ? C1 N1 N2 C3 -11.94(17) . . . . ? C1 N1 N2 C17 166.94(14) . . . . ? C1 C2 C3 N2 -15.13(16) . . . . ? C1 C2 C3 C4 103.82(15) . . . . ? C1 C11 C12 C13 -172.16(17) . . . . ? C1 C11 C16 C15 170.41(16) . . . . ? C2 C1 C11 C12 61.9(2) . . . . ? C2 C1 C11 C16 -109.81(18) . . . . ? C2 C3 C4 C5 -60.3(2) . . . . ? C2 C3 C4 C9 115.66(18) . . . . ? C3 N2 C17 S1 -173.43(12) . . . . ? C3 N2 C17 N3 7.1(2) . . . . ? C3 C4 C5 C6 175.12(15) . . . . ? C3 C4 C9 C8 -175.06(18) . . . . ? C4 C5 C6 C7 0.0(3) . . . . ? C5 C4 C9 C8 1.0(3) . . . . ? C5 C6 C7 O1 -179.09(18) . . . . ? C5 C6 C7 C8 0.8(3) . . . . ? C6 C7 C8 C9 -0.7(3) . . . . ? C7 C8 C9 C4 -0.2(3) . . . . ? C9 C4 C5 C6 -0.9(3) . . . . ? C10 O1 C7 C6 19.1(3) . . . . ? C10 O1 C7 C8 -160.78(19) . . . . ? C11 C1 C2 C3 -173.96(14) . . . . ? C11 C12 C13 C14 2.2(3) . . . . ? C12 C11 C16 C15 -1.2(3) . . . . ? C12 C13 C14 C15 -2.1(3) . . . . ? C13 C14 C15 C16 0.4(3) . . . . ? C14 C15 C16 C11 1.3(3) . . . . ? C16 C11 C12 C13 -0.5(3) . . . . ? C17 N2 C3 C2 -161.74(15) . . . . ? C17 N2 C3 C4 77.2(2) . . . . ? C17 N3 C18 C19 -115.99(17) . . . . ? C17 N3 C18 C23 68.8(2) . . . . ? C18 N3 C17 S1 -1.1(2) . . . . ? C18 N3 C17 N2 178.38(14) . . . . ? C18 C19 C20 C21 -0.3(3) . . . . ? C19 C18 C23 C22 -0.1(3) . . . . ? C19 C20 C21 C22 -0.3(3) . . . . ? C20 C21 C22 C23 0.6(3) . . . . ? C21 C22 C23 C18 -0.4(3) . . . . ? C23 C18 C19 C20 0.4(3) . . . . ? C24 C25 C26 Ru1 -53.78(13) . . . . ? C24 C25 C26 C27 1.6(2) . . . . ? C25 C24 C29 Ru1 54.28(12) . . . . ? C25 C24 C29 C28 0.0(2) . . . . ? C25 C24 C30 C31 -157.55(15) . . . . ? C25 C24 C30 C32 78.45(19) . . . . ? C25 C26 C27 Ru1 -54.53(13) . . . . ? C25 C26 C27 C28 -1.3(2) . . . . ? C25 C26 C27 C33 -179.13(15) . . . . ? C26 C27 C28 Ru1 -52.48(13) . . . . ? C26 C27 C28 C29 0.4(2) . . . . ? C27 C28 C29 Ru1 -53.97(14) . . . . ? C27 C28 C29 C24 0.2(2) . . . . ? C29 C24 C25 Ru1 -54.60(12) . . . . ? C29 C24 C25 C26 -0.9(2) . . . . ? C29 C24 C30 C31 21.6(2) . . . . ? C29 C24 C30 C32 -102.44(19) . . . . ? C30 C24 C25 Ru1 124.56(14) . . . . ? C30 C24 C25 C26 178.23(14) . . . . ? C30 C24 C29 Ru1 -124.83(15) . . . . ? C30 C24 C29 C28 -179.10(15) . . . . ? C33 C27 C28 Ru1 125.27(16) . . . . ? C33 C27 C28 C29 178.16(15) . . . . ? 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 -3.0004 -1.9989 4.9982 -0.0448 0.5527 0.1299 3.0004 1.9989 -4.9982 0.0448 -0.5527 -0.1299 3.9992 -3.0005 -1.9960 0.5440 -0.4318 0.0428 -4.9994 -2.9978 -2.9996 -0.4571 0.4522 0.6326 -0.0000 -0.9998 -0.9991 0.0271 -0.0205 0.1088 -3.9983 4.0005 -5.0023 -0.8271 0.1260 0.1586 -0.0001 -0.0000 0.9997 0.0320 0.0408 -0.0388 -1.0010 -3.9991 5.0001 0.2887 0.3877 0.1475 0.0010 2.9996 -5.0000 -0.3373 -0.2647 -0.0162 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.059 0.000 0.000 521.8 86.9 '1.76 hexane' 2 0.175 0.500 0.500 521.8 86.9 '1.76 hexane'