#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:24:32 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258871 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705291.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_7705291 loop_ _publ_author_name 'Kumar, Priyaranjan' 'Mondal, Indranil' 'Kulshreshtha, Ritu' 'Patra, Ashis K.' _publ_section_title ; Development of novel ruthenium(II)-arene complexes displaying potent anticancer effects in glioblastoma cells. ; _journal_issue 38 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13294 _journal_page_last 13310 _journal_paper_doi 10.1039/d0dt02167a _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C26 H25 Cl N2 O Ru' _chemical_formula_sum 'C26 H25 Cl N2 O Ru' _chemical_formula_weight 518.00 _chemical_name_systematic RuAQSA _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2020-02-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-05-27 deposited with the CCDC. 2020-08-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.621(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 39.725(2) _cell_length_b 16.7767(9) _cell_length_c 7.7208(4) _cell_measurement_reflns_used 6474 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 28.03 _cell_measurement_theta_min 2.64 _cell_volume 5145.3(5) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 273.15 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker SMART CCD 1K area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 1K area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0916 _diffrn_reflns_av_unetI/netI 0.1076 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_h_min -53 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 25595 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.364 _diffrn_reflns_theta_min 2.636 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Mo _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.731 _exptl_absorpt_correction_T_max 0.896 _exptl_absorpt_correction_T_min 0.864 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0897 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.8245. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour 'metallic orangish red' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier orangish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.337 _exptl_crystal_description needle _exptl_crystal_F_000 2112 _exptl_crystal_preparation 'Diffusion of Pentane in CHCl3 solution' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.394 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.136 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 283 _refine_ls_number_reflns 6427 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.1057 _refine_ls_R_factor_gt 0.0597 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+2.6352P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1223 _refine_ls_wR_factor_ref 0.1369 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4131 _reflns_number_total 6427 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02167a2.cif _cod_data_source_block 10jula_0m_a_sq _cod_depositor_comments 'Adding full bibliography for 7705291--7705293.cif.' _cod_original_cell_volume 5145.2(5) _cod_database_code 7705291 _shelx_shelxl_version_number 2017/1 _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 0.898 _shelx_estimated_absorpt_t_min 0.868 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C24(H24) 2.b Aromatic/amide H refined with riding coordinates: C20(H20), C22(H22), C23(H23), C2(H2), C19(H19), C9(H9), C7(H7), C16(H16), C14(H14), C13(H13), C12(H12), C3(H3), C11(H11), C5(H5), C4(H4) 2.c Idealised Me refined as rotating group: C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C) ; _shelx_res_file ; TITL 10jula_0m_a_a.res in C2/c 10jula_0m_a_sq.res created by SHELXL-2017/1 at 19:30:40 on 06-Feb-2020 REM Old TITL 10jula_0m_a_a.res in C2/c REM SHELXT solution in C2/c REM R1 0.139, Rweak 0.012, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C31 N2 C2 Ru Cl CELL 0.71073 39.7247 16.7767 7.7208 90 90.621 90 ZERR 8 0.0021 0.0009 0.0004 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl N O Ru UNIT 208 200 8 16 8 8 L.S. 99 0 44 PLAN 5 SIZE 0.15 0.2 0.2 TEMP 0 BOND $H list 4 ABIN fmap 2 acta OMIT 3 1 0 OMIT 5 1 0 REM REM REM WGHT 0.064700 2.635200 FVAR 0.19400 RU1 6 0.690707 0.688991 0.358908 11.00000 0.02585 0.01683 = 0.00918 -0.00042 -0.00019 -0.00344 CL1 3 0.696327 0.643536 0.656446 11.00000 0.03654 0.02342 = 0.01035 -0.00044 -0.00144 -0.00366 O1 5 0.684317 0.801681 0.465203 11.00000 0.03007 0.01425 = 0.01758 -0.00039 0.00128 -0.00230 N1 4 0.639040 0.670033 0.393578 11.00000 0.02632 0.02152 = 0.01303 -0.00083 -0.00192 -0.00140 N2 4 0.626118 0.452897 0.385484 11.00000 0.02628 0.02637 = 0.01757 0.00245 0.00045 -0.00555 C1 1 0.657238 0.837288 0.511795 11.00000 0.03366 0.02025 = 0.01308 0.00129 0.00043 0.00538 C20 1 0.686853 0.653638 0.087022 11.00000 0.03011 0.02576 = 0.01065 -0.00420 0.00002 -0.00452 AFIX 43 H20 2 0.667871 0.643103 0.019277 11.00000 -1.20000 AFIX 0 C18 1 0.730857 0.604105 0.288933 11.00000 0.02981 0.01594 = 0.01081 -0.00070 0.00541 0.00032 C22 1 0.729081 0.744141 0.199663 11.00000 0.02866 0.02067 = 0.01104 -0.00291 0.00284 -0.00496 AFIX 43 H22 2 0.738423 0.794904 0.205831 11.00000 -1.20000 AFIX 0 C23 1 0.744054 0.682894 0.294855 11.00000 0.02315 0.03070 = 0.01393 -0.00196 0.00097 -0.00622 AFIX 43 H23 2 0.762933 0.693656 0.363201 11.00000 -1.20000 AFIX 0 C2 1 0.659528 0.917566 0.568144 11.00000 0.03704 0.02387 = 0.02257 -0.00156 0.00372 -0.00441 AFIX 43 H2 2 0.680322 0.943006 0.566553 11.00000 -1.20000 AFIX 0 C19 1 0.702375 0.590234 0.183697 11.00000 0.03686 0.01784 = 0.01212 -0.00471 0.00442 -0.00469 AFIX 43 H19 2 0.693433 0.539092 0.176589 11.00000 -1.20000 AFIX 0 C21 1 0.700033 0.732046 0.093305 11.00000 0.03049 0.02043 = 0.00861 0.00016 0.00535 -0.00134 C9 1 0.595086 0.591332 0.252813 11.00000 0.02506 0.03166 = 0.01805 0.00516 -0.00001 -0.00051 AFIX 43 H9 2 0.585374 0.637273 0.207029 11.00000 -1.20000 AFIX 0 C24 1 0.683251 0.797743 -0.010684 11.00000 0.03635 0.02126 = 0.01035 0.00064 -0.00062 -0.00323 AFIX 13 H24 2 0.687758 0.787013 -0.133030 11.00000 -1.20000 AFIX 0 C26 1 0.697546 0.879960 0.029978 11.00000 0.04697 0.02018 = 0.02162 0.00061 0.00451 0.00508 AFIX 137 H26A 2 0.693469 0.892736 0.149122 11.00000 -1.50000 H26B 2 0.686836 0.918909 -0.043155 11.00000 -1.50000 H26C 2 0.721342 0.880057 0.009595 11.00000 -1.50000 AFIX 0 C7 1 0.618242 0.721659 0.453793 11.00000 0.02167 0.03313 = 0.02265 0.00559 -0.00332 -0.00634 AFIX 43 H7 2 0.595985 0.704890 0.460891 11.00000 -1.20000 AFIX 0 C10 1 0.579817 0.515950 0.225730 11.00000 0.02545 0.03006 = 0.01306 0.00146 0.00524 -0.00390 C16 1 0.638780 0.523417 0.407972 11.00000 0.02240 0.03311 = 0.01329 0.00301 -0.00498 -0.00473 AFIX 43 H16 2 0.659033 0.527155 0.468981 11.00000 -1.20000 AFIX 0 C15 1 0.596115 0.447689 0.296529 11.00000 0.02357 0.03580 = 0.01394 -0.00327 0.00497 -0.00981 C8 1 0.624104 0.595360 0.346625 11.00000 0.02339 0.02696 = 0.01445 0.00068 0.00010 -0.00401 C14 1 0.580535 0.372133 0.279617 11.00000 0.02550 0.03350 = 0.02468 -0.00026 0.00495 -0.00463 AFIX 43 H14 2 0.590818 0.327079 0.326304 11.00000 -1.20000 AFIX 0 C13 1 0.550240 0.365682 0.194158 11.00000 0.03093 0.03241 = 0.03266 -0.01191 0.00964 -0.01123 AFIX 43 H13 2 0.540005 0.316025 0.183911 11.00000 -1.20000 AFIX 0 C17 1 0.745903 0.537347 0.389568 11.00000 0.03943 0.02707 = 0.01676 0.00219 -0.00110 0.00118 AFIX 137 H17A 2 0.753739 0.556729 0.499829 11.00000 -1.50000 H17B 2 0.764469 0.515358 0.326938 11.00000 -1.50000 H17C 2 0.729228 0.496799 0.406993 11.00000 -1.50000 AFIX 0 C6 1 0.624788 0.802260 0.511954 11.00000 0.03028 0.02446 = 0.02363 0.00642 0.00195 0.00077 C12 1 0.534389 0.433067 0.121685 11.00000 0.02058 0.04989 = 0.02769 -0.00227 0.00061 -0.01280 AFIX 43 H12 2 0.513848 0.427619 0.063964 11.00000 -1.20000 AFIX 0 C25 1 0.645031 0.799286 0.009488 11.00000 0.04028 0.03293 = 0.02786 0.00796 -0.00363 -0.00183 AFIX 137 H25A 2 0.635904 0.748064 -0.020467 11.00000 -1.50000 H25B 2 0.635562 0.839151 -0.065764 11.00000 -1.50000 H25C 2 0.639616 0.811615 0.127366 11.00000 -1.50000 AFIX 0 C3 1 0.632122 0.958489 0.624558 11.00000 0.04528 0.02457 = 0.03908 0.00020 0.00370 0.00721 AFIX 43 H3 2 0.634570 1.010883 0.661967 11.00000 -1.20000 AFIX 0 C11 1 0.548833 0.505327 0.135576 11.00000 0.02726 0.03989 = 0.02085 0.00421 0.00114 -0.00219 AFIX 43 H11 2 0.538303 0.549189 0.085089 11.00000 -1.20000 AFIX 0 C5 1 0.597778 0.846110 0.570201 11.00000 0.03542 0.03298 = 0.06028 -0.00137 0.00444 0.00465 AFIX 43 H5 2 0.576692 0.822030 0.570715 11.00000 -1.20000 AFIX 0 C4 1 0.600348 0.922601 0.626848 11.00000 0.03697 0.03554 = 0.06903 -0.00479 0.01253 0.01329 AFIX 43 H4 2 0.581590 0.950179 0.665863 11.00000 -1.20000 AFIX 0 HKLF 4 REM 10jula_0m_a_a.res in C2/c REM R1 = 0.0597 for 4131 Fo > 4sig(Fo) and 0.1057 for all 6427 data REM 283 parameters refined using 0 restraints END WGHT 0.0649 2.1685 REM Highest difference peak 1.394, deepest hole -0.644, 1-sigma level 0.136 Q1 1 0.6640 0.6925 0.3508 11.00000 0.05 1.39 Q2 1 0.7196 0.6831 0.3615 11.00000 0.05 1.10 Q3 1 0.6717 0.6376 0.6504 11.00000 0.05 0.83 Q4 1 0.6719 0.7270 0.3718 11.00000 0.05 0.81 Q5 1 0.7061 0.6868 0.2651 11.00000 0.05 0.71 ; _shelx_res_checksum 3129 _shelx_fab_file ; -52 0 2 8.9972 -0.2308 -52 2 1 2.3737 0.0123 -51 1 1 -5.7721 -0.2801 -51 1 2 -8.5424 -0.0399 -51 3 1 3.3760 0.0934 -51 3 2 -4.6791 0.1717 -51 5 1 -24.7915 0.1808 -50 0 2 2.5233 -0.1459 -50 2 1 -1.1211 -0.0121 -50 2 2 11.8422 0.0165 -50 2 3 0.8269 0.0402 -50 4 1 17.0871 -0.0263 -50 4 2 -11.7897 -0.2192 -50 4 3 2.7522 -0.0351 -50 6 1 3.0105 -0.2161 -50 6 2 22.9295 -0.0500 -49 1 1 -3.1120 -0.1517 -49 1 2 -4.7031 -0.0848 -49 1 3 -4.9364 -0.1761 -49 1 4 0.4159 -0.1083 -49 3 1 4.0722 0.0511 -49 3 2 1.6161 0.1248 -49 3 3 2.5363 0.1096 -49 5 1 -31.5246 0.1705 -49 5 2 -8.2053 0.2952 -49 5 3 0.4007 -0.0335 -49 7 1 8.4359 0.2284 -49 7 2 -7.4903 -0.0462 -48 0 2 -4.4890 -0.0355 -48 0 4 -4.2473 0.1997 -48 2 1 -4.7603 -0.0304 -48 2 2 9.4119 0.0250 -48 2 3 -3.9332 0.0746 -48 2 4 1.8426 0.2114 -48 4 1 16.7135 0.0009 -48 4 2 -16.9268 -0.1414 -48 4 3 -2.3868 0.0264 -48 4 4 0.6263 0.0450 -48 6 1 3.2582 -0.1626 -48 6 2 28.8012 0.0187 -48 6 3 5.5047 -0.1902 -48 8 1 4.2031 -0.0361 -48 8 2 -1.8626 -0.2572 -47 1 1 0.8946 -0.0412 -47 1 2 -2.0126 -0.0705 -47 1 3 0.8805 -0.1411 -47 1 4 0.5805 -0.0567 -47 3 1 5.1853 0.0107 -47 3 2 6.2745 0.0612 -47 3 3 6.7190 0.0603 -47 3 4 0.8201 -0.3719 -47 5 1 -23.8824 0.1035 -47 5 2 -7.8577 0.1639 -47 5 3 3.5813 -0.0790 -47 5 4 7.7127 0.2373 -47 7 1 6.9153 0.1390 -47 7 2 -6.7210 -0.0375 -47 7 3 -11.2205 0.1268 -47 9 1 -5.7418 -0.1249 -47 9 2 -4.0261 0.2229 -46 0 2 -5.5752 0.0137 -46 0 4 -2.9444 0.1503 -46 2 1 -6.5554 -0.0106 -46 2 2 7.1445 -0.0055 -46 2 3 -7.7154 0.0382 -46 2 4 -0.9010 0.1311 -46 2 5 8.3948 0.1010 -46 4 1 6.3023 0.0064 -46 4 2 -16.3985 -0.0313 -46 4 3 -7.0723 0.0974 -46 4 4 -4.0241 0.0250 -46 6 1 0.8649 -0.0133 -46 6 2 21.8256 0.0714 -46 6 3 6.5116 -0.1004 -46 6 4 -11.3975 -0.1139 -46 8 1 4.7330 -0.0158 -46 8 2 -1.0167 -0.1791 -46 8 3 4.5853 -0.1208 -46 10 1 9.3747 0.2283 -46 10 2 0.6334 -0.2073 -45 1 1 3.9626 -0.0074 -45 1 2 -3.0110 -0.0016 -45 1 3 3.4196 -0.0420 -45 1 4 0.2545 0.0777 -45 1 5 -5.7855 0.1179 -45 3 1 6.3426 -0.0141 -45 3 2 5.0182 0.0148 -45 3 3 9.4158 0.0448 -45 3 4 5.4506 -0.2157 -45 3 5 3.4349 -0.1768 -45 5 1 -8.8203 0.0226 -45 5 2 -1.5566 0.0538 -45 5 3 3.2560 -0.1047 -45 5 4 10.0914 0.1629 -45 5 5 -2.9948 -0.0576 -45 7 1 4.3843 0.0114 -45 7 2 -2.9093 -0.0574 -45 7 3 -7.9678 0.0514 -45 7 4 5.9800 -0.1048 -45 9 1 -7.6267 -0.0624 -45 9 2 -6.6954 0.1444 -45 9 3 1.4030 -0.0021 -45 11 1 -4.0693 -0.2005 -45 11 2 1.7182 -0.1628 -44 0 2 -1.5315 -0.0042 -44 0 4 -2.2795 0.0607 -44 2 1 -6.7676 0.0280 -44 2 2 6.5637 -0.0394 -44 2 3 -6.6655 -0.0300 -44 2 4 -2.2996 -0.0366 -44 2 5 9.1684 0.0777 -44 4 1 -5.0898 0.0015 -44 4 2 -10.5428 0.0359 -44 4 3 -7.6195 0.1009 -44 4 4 -7.1964 -0.0153 -44 4 5 -11.3923 -0.0199 -44 6 1 0.1519 0.0982 -44 6 2 7.5180 0.0714 -44 6 3 4.2440 -0.0490 -44 6 4 -9.5595 -0.0505 -44 6 5 5.5443 0.2203 -44 8 1 1.8681 0.0009 -44 8 2 1.7322 -0.0273 -44 8 3 -0.9196 -0.0745 -44 8 4 0.1398 0.1433 -44 10 1 10.5497 0.1528 -44 10 2 4.0249 -0.1545 -44 10 3 -0.9046 0.0883 -44 12 1 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2 -4.5360 0.0046 42 4 3 10.7345 0.0396 42 4 4 -3.0797 -0.0517 42 4 5 2.4728 -0.0257 42 6 0 -0.4794 -0.0155 42 6 1 2.1899 0.0671 42 6 2 18.0663 -0.0540 42 6 3 -10.9389 -0.0681 42 6 4 2.5578 0.0244 42 6 5 8.8122 -0.3248 42 8 0 -5.1807 0.0048 42 8 1 4.0866 -0.0531 42 8 2 -3.8209 -0.0380 42 8 3 4.3036 0.0959 42 8 4 -8.8287 -0.0393 42 8 5 -12.7766 0.1264 42 10 0 10.4997 0.0566 42 10 1 -3.2469 0.0201 42 10 2 4.1596 -0.0310 42 10 3 -9.6773 -0.1252 42 10 4 1.5004 0.4134 42 12 0 -0.9125 -0.1331 42 12 1 2.3027 -0.1367 42 12 2 -2.8919 0.1978 43 1 0 -1.0010 -0.0034 43 1 1 3.3218 0.0790 43 1 2 -4.5052 0.0873 43 1 3 3.1561 0.0095 43 1 4 -2.2346 -0.0621 43 1 5 -17.3189 0.1038 43 3 0 2.6837 0.0577 43 3 1 3.2066 0.0387 43 3 2 4.6735 0.0499 43 3 3 -7.3524 -0.0050 43 3 4 13.9420 0.0523 43 3 5 5.1243 -0.1109 43 5 0 -6.6412 -0.0833 43 5 1 1.3602 -0.0067 43 5 2 -6.7987 0.0216 43 5 3 10.4082 -0.0573 43 5 4 -6.5108 -0.0580 43 5 5 -12.2536 0.4544 43 7 0 -1.9453 0.0954 43 7 1 -5.0976 0.0088 43 7 2 -6.8520 -0.0692 43 7 3 0.6396 0.0006 43 7 4 3.9132 0.1035 43 7 5 5.6527 -0.1458 43 9 0 -0.6133 -0.0348 43 9 1 4.9768 -0.0572 43 9 2 8.0138 0.0219 43 9 3 -5.0045 0.1271 43 9 4 4.5948 -0.1735 43 11 0 -9.1758 0.1321 43 11 1 -1.3809 0.0019 43 11 2 -7.5666 0.0542 43 11 3 5.9898 0.3620 43 13 0 11.0301 0.1185 44 0 0 11.1316 0.0042 44 0 2 12.4423 0.0237 44 0 4 -1.7024 0.0613 44 2 0 -3.2960 -0.0506 44 2 1 -0.1185 -0.0704 44 2 2 -4.8832 0.0465 44 2 3 -5.8977 0.0092 44 2 4 -0.7291 -0.0087 44 2 5 5.4861 0.0780 44 4 0 3.3966 0.0055 44 4 1 -6.7261 0.0158 44 4 2 -4.1176 -0.0742 44 4 3 6.2778 -0.1170 44 4 4 -5.7173 0.0153 44 4 5 1.4796 -0.1996 44 6 0 2.2275 0.0154 44 6 1 -0.8243 0.0872 44 6 2 14.7642 -0.0375 44 6 3 -8.7005 -0.0008 44 6 4 3.4339 -0.0897 44 8 0 -2.2879 0.0598 44 8 1 8.1945 0.0113 44 8 2 -3.8669 -0.0092 44 8 3 6.9460 0.0818 44 8 4 -8.7506 -0.0156 44 10 0 12.6456 -0.0136 44 10 1 -6.1905 0.0751 44 10 2 -0.3166 0.1124 44 10 3 -7.3383 -0.2600 44 12 0 -2.5133 -0.2527 44 12 1 6.3351 -0.2997 45 1 0 -6.6472 0.0238 45 1 1 -4.3813 0.0098 45 1 2 -4.4789 0.0742 45 1 3 -3.4571 0.1023 45 1 4 -4.8868 -0.0530 45 1 5 -11.8866 0.2857 45 3 0 2.9433 -0.0327 45 3 1 -0.5934 0.0438 45 3 2 4.7865 0.1186 45 3 3 -3.4234 -0.0044 45 3 4 13.2542 -0.0218 45 3 5 3.5538 -0.1553 45 5 0 -3.3576 -0.0695 45 5 1 6.0606 -0.0220 45 5 2 -4.8841 -0.0849 45 5 3 11.9106 -0.0007 45 5 4 -4.6077 0.0214 45 7 0 -4.8309 0.0284 45 7 1 -8.3044 -0.0467 45 7 2 -1.9808 -0.0306 45 7 3 -4.0804 -0.0236 45 7 4 1.9481 0.2449 45 9 0 -4.4841 -0.0663 45 9 1 5.7076 -0.1792 45 9 2 5.2644 -0.0748 45 9 3 -4.0402 0.2371 45 11 0 -4.7725 0.2365 45 11 1 -3.7034 0.0915 46 0 0 16.8707 0.0179 46 0 2 13.0778 -0.0354 46 0 4 -5.6362 0.2082 46 2 0 -1.0605 -0.0419 46 2 1 7.7346 -0.0369 46 2 2 -7.4029 0.1558 46 2 3 -2.1292 0.0295 46 2 4 5.1050 -0.1018 46 4 0 4.5872 0.0432 46 4 1 -3.9260 0.1269 46 4 2 -1.7353 -0.0722 46 4 3 2.8794 -0.3065 46 4 4 -6.7497 0.0671 46 6 0 -1.1712 0.0575 46 6 1 -4.2217 -0.0046 46 6 2 6.4168 -0.0270 46 6 3 -5.1993 0.1532 46 6 4 2.3534 -0.2643 46 8 0 0.5097 0.1515 46 8 1 9.8656 0.1342 46 8 2 -2.4620 0.0380 46 8 3 5.7607 0.0180 46 10 0 10.8497 -0.0739 46 10 1 -5.0700 0.1036 46 10 2 -1.3488 0.2704 47 1 0 -8.7839 0.0163 47 1 1 -10.6221 -0.1250 47 1 2 -1.4697 0.0641 47 1 3 -11.8201 0.2423 47 1 4 -5.7208 0.0513 47 3 0 -3.4061 -0.1435 47 3 1 -7.1835 -0.0092 47 3 2 4.5088 0.0739 47 3 3 -1.4897 -0.0310 47 3 4 9.5497 -0.1013 47 5 0 1.0528 0.0347 47 5 1 6.6234 0.0183 47 5 2 -3.0997 -0.2557 47 5 3 9.4731 0.0091 47 5 4 -1.8111 0.2064 47 7 0 -3.1151 -0.1133 47 7 1 -7.0612 -0.0775 47 7 2 2.8671 0.0735 47 7 3 -4.6250 -0.0481 47 9 0 -5.5096 -0.0755 47 9 1 3.8429 -0.2641 47 9 2 1.4917 -0.1915 48 0 0 16.4574 -0.0183 48 0 2 7.5740 -0.1313 48 0 4 -7.7222 0.3267 48 2 0 1.6775 0.0217 48 2 1 12.9625 0.0423 48 2 2 -10.6471 0.2758 48 2 3 3.1812 0.0192 48 2 4 8.5078 -0.2311 48 4 0 10.3075 0.0230 48 4 1 2.3988 0.2421 48 4 2 2.3595 0.0544 48 4 3 1.2466 -0.3965 48 6 0 -8.2149 0.0931 48 6 1 -5.6937 -0.1599 48 6 2 -0.1797 -0.0504 48 6 3 -1.9033 0.3239 48 8 0 0.5701 0.2217 48 8 1 7.5391 0.2266 48 8 2 -1.5352 0.0799 49 1 0 -6.8202 -0.0306 49 1 1 -12.6947 -0.1895 49 1 2 4.6283 0.1216 49 1 3 -16.3000 0.3468 49 3 0 -10.6195 -0.2164 49 3 1 -11.3203 -0.0938 49 3 2 3.6880 -0.0760 49 3 3 0.2018 -0.0592 49 5 0 3.6176 0.1578 49 5 1 3.0128 0.0720 49 5 2 -3.1456 -0.3903 49 5 3 4.2517 -0.0440 49 7 0 0.3932 -0.2235 49 7 1 -3.3502 -0.0832 49 7 2 4.2101 0.1746 50 0 0 11.6255 -0.1205 50 0 2 -1.9965 -0.1888 50 2 0 1.7775 0.1030 50 2 1 12.2411 0.1039 50 2 2 -12.1390 0.3080 50 2 3 4.8222 -0.0528 50 4 0 14.6787 -0.0210 50 4 1 6.8886 0.3121 50 4 2 5.4924 0.2029 50 6 0 -11.7768 0.1101 50 6 1 -4.7374 -0.2496 51 1 0 -2.5155 -0.0888 51 1 1 -10.3002 -0.1140 51 1 2 9.2719 0.2306 51 3 0 -11.7540 -0.2187 51 3 1 -9.6079 -0.1514 51 3 2 2.7311 -0.2080 51 5 0 3.2836 0.2111 51 5 1 0.0800 0.0751 52 2 0 -0.6887 0.1447 52 2 1 6.9756 0.1124 52 4 0 12.7854 -0.0426 53 1 0 1.2901 -0.1271 0 0 0 0.0 0.0 ; _shelx_fab_checksum 94116 _olex2_submission_special_instructions 'No special instructions were received' 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' '-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 0.69071(2) 0.68899(2) 0.35891(4) 0.01729(12) Uani 1 1 d . . . . . Cl1 Cl 0.69633(3) 0.64354(6) 0.65645(12) 0.0234(3) Uani 1 1 d . . . . . O1 O 0.68432(7) 0.80168(16) 0.4652(4) 0.0206(7) Uani 1 1 d . . . . . N1 N 0.63904(9) 0.6700(2) 0.3936(4) 0.0203(8) Uani 1 1 d . . . . . N2 N 0.62612(9) 0.4529(2) 0.3855(5) 0.0234(9) Uani 1 1 d . . . . . C1 C 0.65724(12) 0.8373(3) 0.5118(5) 0.0223(10) Uani 1 1 d . . . . . C20 C 0.68685(12) 0.6536(3) 0.0870(5) 0.0222(10) Uani 1 1 d . . . . . H20 H 0.667871 0.643103 0.019277 0.027 Uiso 1 1 calc R . . . . C18 C 0.73086(11) 0.6041(3) 0.2889(5) 0.0188(9) Uani 1 1 d . . . . . C22 C 0.72908(11) 0.7441(3) 0.1997(5) 0.0201(10) Uani 1 1 d . . . . . H22 H 0.738423 0.794904 0.205831 0.024 Uiso 1 1 calc R . . . . C23 C 0.74405(11) 0.6829(3) 0.2949(5) 0.0226(10) Uani 1 1 d . . . . . H23 H 0.762933 0.693656 0.363201 0.027 Uiso 1 1 calc R . . . . C2 C 0.65953(13) 0.9176(3) 0.5681(6) 0.0278(11) Uani 1 1 d . . . . . H2 H 0.680322 0.943006 0.566553 0.033 Uiso 1 1 calc R . . . . C19 C 0.70237(11) 0.5902(3) 0.1837(5) 0.0222(10) Uani 1 1 d . . . . . H19 H 0.693433 0.539092 0.176589 0.027 Uiso 1 1 calc R . . . . C21 C 0.70003(11) 0.7320(3) 0.0933(5) 0.0198(10) Uani 1 1 d . . . . . C9 C 0.59509(11) 0.5913(3) 0.2528(5) 0.0249(10) Uani 1 1 d . . . . . H9 H 0.585374 0.637273 0.207029 0.030 Uiso 1 1 calc R . . . . C24 C 0.68325(11) 0.7977(2) -0.0107(5) 0.0227(10) Uani 1 1 d . . . . . H24 H 0.687758 0.787013 -0.133030 0.027 Uiso 1 1 calc R . . . . C26 C 0.69755(12) 0.8800(3) 0.0300(6) 0.0296(11) Uani 1 1 d . . . . . H26A H 0.693469 0.892736 0.149122 0.044 Uiso 1 1 calc GR . . . . H26B H 0.686836 0.918909 -0.043155 0.044 Uiso 1 1 calc GR . . . . H26C H 0.721342 0.880057 0.009595 0.044 Uiso 1 1 calc GR . . . . C7 C 0.61824(12) 0.7217(3) 0.4538(6) 0.0258(11) Uani 1 1 d . . . . . H7 H 0.595985 0.704890 0.460891 0.031 Uiso 1 1 calc R . . . . C10 C 0.57982(11) 0.5159(3) 0.2257(5) 0.0228(10) Uani 1 1 d . . . . . C16 C 0.63878(11) 0.5234(3) 0.4080(5) 0.0230(10) Uani 1 1 d . . . . . H16 H 0.659033 0.527155 0.468981 0.028 Uiso 1 1 calc R . . . . C15 C 0.59612(11) 0.4477(3) 0.2965(5) 0.0244(11) Uani 1 1 d . . . . . C8 C 0.62410(11) 0.5954(3) 0.3466(5) 0.0216(10) Uani 1 1 d . . . . . C14 C 0.58054(11) 0.3721(3) 0.2796(6) 0.0279(11) Uani 1 1 d . . . . . H14 H 0.590818 0.327079 0.326304 0.033 Uiso 1 1 calc R . . . . C13 C 0.55024(12) 0.3657(3) 0.1942(6) 0.0319(12) Uani 1 1 d . . . . . H13 H 0.540005 0.316025 0.183911 0.038 Uiso 1 1 calc R . . . . C17 C 0.74590(12) 0.5373(3) 0.3896(5) 0.0278(11) Uani 1 1 d . . . . . H17A H 0.753739 0.556729 0.499829 0.042 Uiso 1 1 calc GR . . . . H17B H 0.764469 0.515358 0.326938 0.042 Uiso 1 1 calc GR . . . . H17C H 0.729228 0.496799 0.406993 0.042 Uiso 1 1 calc GR . . . . C6 C 0.62479(12) 0.8023(3) 0.5120(6) 0.0261(11) Uani 1 1 d . . . . . C12 C 0.53439(12) 0.4331(3) 0.1217(6) 0.0327(12) Uani 1 1 d . . . . . H12 H 0.513848 0.427619 0.063964 0.039 Uiso 1 1 calc R . . . . C25 C 0.64503(12) 0.7993(3) 0.0095(6) 0.0337(12) Uani 1 1 d . . . . . H25A H 0.635904 0.748064 -0.020467 0.051 Uiso 1 1 calc GR . . . . H25B H 0.635562 0.839151 -0.065764 0.051 Uiso 1 1 calc GR . . . . H25C H 0.639616 0.811615 0.127366 0.051 Uiso 1 1 calc GR . . . . C3 C 0.63212(13) 0.9585(3) 0.6246(7) 0.0363(13) Uani 1 1 d . . . . . H3 H 0.634570 1.010883 0.661967 0.044 Uiso 1 1 calc R . . . . C11 C 0.54883(12) 0.5053(3) 0.1356(6) 0.0293(11) Uani 1 1 d . . . . . H11 H 0.538303 0.549189 0.085089 0.035 Uiso 1 1 calc R . . . . C5 C 0.59778(14) 0.8461(3) 0.5702(8) 0.0429(14) Uani 1 1 d . . . . . H5 H 0.576692 0.822030 0.570715 0.051 Uiso 1 1 calc R . . . . C4 C 0.60035(14) 0.9226(3) 0.6268(8) 0.0471(15) Uani 1 1 d . . . . . H4 H 0.581590 0.950179 0.665863 0.057 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0259(2) 0.01683(19) 0.00918(16) -0.00042(15) -0.00019(12) -0.00344(17) Cl1 0.0365(7) 0.0234(6) 0.0103(5) -0.0004(4) -0.0014(4) -0.0037(5) O1 0.0301(18) 0.0142(15) 0.0176(15) -0.0004(13) 0.0013(13) -0.0023(14) N1 0.026(2) 0.022(2) 0.0130(17) -0.0008(15) -0.0019(15) -0.0014(17) N2 0.026(2) 0.026(2) 0.0176(18) 0.0025(16) 0.0004(16) -0.0056(18) C1 0.034(3) 0.020(2) 0.013(2) 0.0013(18) 0.0004(19) 0.005(2) C20 0.030(3) 0.026(2) 0.011(2) -0.0042(19) 0.0000(19) -0.005(2) C18 0.030(3) 0.016(2) 0.0108(19) -0.0007(17) 0.0054(18) 0.000(2) C22 0.029(3) 0.021(2) 0.0110(19) -0.0029(18) 0.0028(18) -0.005(2) C23 0.023(2) 0.031(3) 0.014(2) -0.002(2) 0.0010(17) -0.006(2) C2 0.037(3) 0.024(3) 0.023(2) -0.002(2) 0.004(2) -0.004(2) C19 0.037(3) 0.018(2) 0.012(2) -0.0047(18) 0.0044(19) -0.005(2) C21 0.030(3) 0.020(2) 0.0086(19) 0.0002(18) 0.0053(18) -0.001(2) C9 0.025(3) 0.032(3) 0.018(2) 0.005(2) 0.0000(19) -0.001(2) C24 0.036(3) 0.021(2) 0.0103(19) 0.0006(18) -0.0006(18) -0.003(2) C26 0.047(3) 0.020(2) 0.022(2) 0.001(2) 0.005(2) 0.005(2) C7 0.022(3) 0.033(3) 0.023(2) 0.006(2) -0.003(2) -0.006(2) C10 0.025(3) 0.030(3) 0.013(2) 0.0015(19) 0.0052(19) -0.004(2) C16 0.022(2) 0.033(3) 0.013(2) 0.003(2) -0.0050(18) -0.005(2) C15 0.024(3) 0.036(3) 0.014(2) -0.003(2) 0.0050(19) -0.010(2) C8 0.023(3) 0.027(3) 0.014(2) 0.0007(19) 0.0001(18) -0.004(2) C14 0.025(3) 0.033(3) 0.025(2) 0.000(2) 0.005(2) -0.005(2) C13 0.031(3) 0.032(3) 0.033(3) -0.012(2) 0.010(2) -0.011(2) C17 0.039(3) 0.027(3) 0.017(2) 0.002(2) -0.001(2) 0.001(2) C6 0.030(3) 0.024(3) 0.024(2) 0.006(2) 0.002(2) 0.001(2) C12 0.021(3) 0.050(3) 0.028(3) -0.002(2) 0.001(2) -0.013(3) C25 0.040(3) 0.033(3) 0.028(3) 0.008(2) -0.004(2) -0.002(2) C3 0.045(3) 0.025(3) 0.039(3) 0.000(2) 0.004(3) 0.007(3) C11 0.027(3) 0.040(3) 0.021(2) 0.004(2) 0.001(2) -0.002(2) C5 0.035(3) 0.033(3) 0.060(4) -0.001(3) 0.004(3) 0.005(3) C4 0.037(3) 0.036(3) 0.069(4) -0.005(3) 0.013(3) 0.013(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Ru1 Cl1 85.55(8) . . ? O1 Ru1 N1 87.92(13) . . ? O1 Ru1 C20 128.23(14) . . ? O1 Ru1 C18 140.77(14) . . ? O1 Ru1 C22 85.73(14) . . ? O1 Ru1 C23 104.78(14) . . ? O1 Ru1 C19 163.59(14) . . ? O1 Ru1 C21 95.25(14) . . ? N1 Ru1 Cl1 84.93(10) . . ? N1 Ru1 C20 91.32(15) . . ? N1 Ru1 C18 130.06(15) . . ? N1 Ru1 C22 146.05(15) . . ? N1 Ru1 C23 167.26(15) . . ? N1 Ru1 C19 100.25(15) . . ? N1 Ru1 C21 110.02(15) . . ? C20 Ru1 Cl1 145.92(12) . . ? C20 Ru1 C18 68.49(16) . . ? C20 Ru1 C19 38.27(16) . . ? C20 Ru1 C21 37.60(15) . . ? C18 Ru1 Cl1 88.26(11) . . ? C22 Ru1 Cl1 127.62(11) . . ? C22 Ru1 C20 67.34(16) . . ? C22 Ru1 C18 67.90(16) . . ? C22 Ru1 C23 37.27(15) . . ? C22 Ru1 C19 79.54(16) . . ? C22 Ru1 C21 37.88(15) . . ? C23 Ru1 Cl1 96.89(11) . . ? C23 Ru1 C20 80.08(16) . . ? C23 Ru1 C18 37.78(15) . . ? C23 Ru1 C19 67.21(16) . . ? C23 Ru1 C21 68.42(16) . . ? C19 Ru1 Cl1 109.18(11) . . ? C19 Ru1 C18 37.23(15) . . ? C19 Ru1 C21 68.62(15) . . ? C21 Ru1 Cl1 165.04(12) . . ? C21 Ru1 C18 81.66(15) . . ? C1 O1 Ru1 129.8(3) . . ? C7 N1 Ru1 125.2(3) . . ? C7 N1 C8 114.5(4) . . ? C8 N1 Ru1 120.3(3) . . ? C16 N2 C15 117.3(4) . . ? O1 C1 C2 118.4(4) . . ? O1 C1 C6 124.9(4) . . ? C6 C1 C2 116.7(4) . . ? Ru1 C20 H20 129.8 . . ? C19 C20 Ru1 71.1(2) . . ? C19 C20 H20 119.5 . . ? C21 C20 Ru1 72.1(2) . . ? C21 C20 H20 119.5 . . ? C21 C20 C19 120.9(4) . . ? C23 C18 Ru1 70.1(2) . . ? C23 C18 C17 122.5(4) . . ? C19 C18 Ru1 70.7(2) . . ? C19 C18 C23 117.8(4) . . ? C19 C18 C17 119.6(4) . . ? C17 C18 Ru1 130.2(3) . . ? Ru1 C22 H22 130.0 . . ? C23 C22 Ru1 71.7(2) . . ? C23 C22 H22 118.7 . . ? C23 C22 C21 122.6(4) . . ? C21 C22 Ru1 72.3(2) . . ? C21 C22 H22 118.7 . . ? Ru1 C23 H23 129.9 . . ? C18 C23 Ru1 72.1(2) . . ? C18 C23 H23 119.6 . . ? C22 C23 Ru1 71.0(3) . . ? C22 C23 C18 120.9(4) . . ? C22 C23 H23 119.6 . . ? C1 C2 H2 119.1 . . ? C3 C2 C1 121.9(5) . . ? C3 C2 H2 119.1 . . ? Ru1 C19 H19 130.6 . . ? C20 C19 Ru1 70.6(2) . . ? C20 C19 H19 119.4 . . ? C18 C19 Ru1 72.1(2) . . ? C18 C19 C20 121.1(4) . . ? C18 C19 H19 119.4 . . ? C20 C21 Ru1 70.3(2) . . ? C20 C21 C22 116.7(4) . . ? C20 C21 C24 119.8(4) . . ? C22 C21 Ru1 69.8(2) . . ? C22 C21 C24 123.5(4) . . ? C24 C21 Ru1 130.8(3) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? C8 C9 C10 118.9(4) . . ? C21 C24 H24 107.1 . . ? C21 C24 C26 112.9(4) . . ? C21 C24 C25 113.0(4) . . ? C26 C24 H24 107.1 . . ? C26 C24 C25 109.4(4) . . ? C25 C24 H24 107.1 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N1 C7 H7 115.6 . . ? N1 C7 C6 128.8(4) . . ? C6 C7 H7 115.6 . . ? C9 C10 C15 118.0(4) . . ? C9 C10 C11 123.5(4) . . ? C11 C10 C15 118.5(4) . . ? N2 C16 H16 117.5 . . ? N2 C16 C8 125.0(4) . . ? C8 C16 H16 117.5 . . ? N2 C15 C10 122.1(4) . . ? N2 C15 C14 118.7(4) . . ? C14 C15 C10 119.3(4) . . ? C9 C8 N1 121.8(4) . . ? C9 C8 C16 118.6(4) . . ? C16 C8 N1 119.5(4) . . ? C15 C14 H14 120.1 . . ? C13 C14 C15 119.7(5) . . ? C13 C14 H14 120.1 . . ? C14 C13 H13 119.5 . . ? C14 C13 C12 121.0(5) . . ? C12 C13 H13 119.5 . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C1 C6 C7 123.2(4) . . ? C5 C6 C1 119.3(5) . . ? C5 C6 C7 117.5(4) . . ? C13 C12 H12 119.9 . . ? C11 C12 C13 120.2(5) . . ? C11 C12 H12 119.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C2 C3 H3 119.6 . . ? C2 C3 C4 120.8(5) . . ? C4 C3 H3 119.6 . . ? C10 C11 H11 119.4 . . ? C12 C11 C10 121.3(5) . . ? C12 C11 H11 119.4 . . ? C6 C5 H5 118.2 . . ? C4 C5 C6 123.5(5) . . ? C4 C5 H5 118.2 . . ? C3 C4 H4 121.1 . . ? C5 C4 C3 117.8(5) . . ? C5 C4 H4 121.1 . . ? 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 2.4285(10) . ? Ru1 O1 2.078(3) . ? Ru1 N1 2.097(4) . ? Ru1 C20 2.185(4) . ? Ru1 C18 2.210(4) . ? Ru1 C22 2.175(4) . ? Ru1 C23 2.184(4) . ? Ru1 C19 2.192(4) . ? Ru1 C21 2.209(4) . ? O1 C1 1.285(5) . ? N1 C7 1.287(6) . ? N1 C8 1.431(5) . ? N2 C16 1.297(5) . ? N2 C15 1.372(5) . ? C1 C2 1.418(6) . ? C1 C6 1.417(6) . ? C20 H20 0.9300 . ? C20 C19 1.435(6) . ? C20 C21 1.416(6) . ? C18 C23 1.423(6) . ? C18 C19 1.405(6) . ? C18 C17 1.485(6) . ? C22 H22 0.9300 . ? C22 C23 1.393(6) . ? C22 C21 1.424(6) . ? C23 H23 0.9300 . ? C2 H2 0.9300 . ? C2 C3 1.363(7) . ? C19 H19 0.9300 . ? C21 C24 1.514(6) . ? C9 H9 0.9300 . ? C9 C10 1.417(6) . ? C9 C8 1.356(6) . ? C24 H24 0.9800 . ? C24 C26 1.523(6) . ? C24 C25 1.528(7) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C7 H7 0.9300 . ? C7 C6 1.447(6) . ? C10 C15 1.422(6) . ? C10 C11 1.419(6) . ? C16 H16 0.9300 . ? C16 C8 1.420(6) . ? C15 C14 1.416(6) . ? C14 H14 0.9300 . ? C14 C13 1.370(6) . ? C13 H13 0.9300 . ? C13 C12 1.407(7) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C6 C5 1.380(7) . ? C12 H12 0.9300 . ? C12 C11 1.345(6) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C3 H3 0.9300 . ? C3 C4 1.399(7) . ? C11 H11 0.9300 . ? C5 H5 0.9300 . ? C5 C4 1.359(7) . ? C4 H4 0.9300 . ? 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 0.000 0.500 -0.394 589.4 47.2 ? 2 0.500 0.000 -0.714 589.4 47.2 ?