# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_tomo-RuClC25H26N3 _database_code_depnum_ccdc_archive 'CCDC 901766' #TrackingRef 'C25H26ClN3Ru(2a).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C25 H26 Cl N3 Ru' _chemical_formula_moiety 'C25 H26 Cl N3 Ru' _chemical_formula_weight 505.02 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.9014(19) _cell_length_b 23.660(6) _cell_length_c 11.737(3) _cell_angle_alpha 90.0000 _cell_angle_beta 94.672(3) _cell_angle_gamma 90.0000 _cell_volume 2187.0(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6540 _cell_measurement_theta_min 3.11 _cell_measurement_theta_max 27.55 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032.00 _exptl_absorpt_coefficient_mu 0.856 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.712 _exptl_absorpt_correction_T_max 0.807 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 16427 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4990 _reflns_number_gt 4550 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0703 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4990 _refine_ls_number_parameters 271 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0245P)^2^+2.4669P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.790 _refine_diff_density_min -0.790 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.82131(2) 0.112224(7) 0.258505(13) 0.01342(6) Uani 1.0 4 d . . . Cl1 Cl 0.51922(7) 0.13003(3) 0.25538(4) 0.02013(12) Uani 1.0 4 d . . . N1 N 0.7575(3) 0.05176(8) 0.04414(15) 0.0198(4) Uani 1.0 4 d . . . N2 N 0.7276(3) 0.00623(9) -0.02137(16) 0.0255(5) Uani 1.0 4 d . . . N3 N 0.7152(3) -0.03431(8) 0.05528(15) 0.0214(4) Uani 1.0 4 d . . . C1 C 0.7661(3) 0.04279(9) 0.15977(17) 0.0160(5) Uani 1.0 4 d . . . C2 C 0.7363(3) -0.01502(10) 0.16553(17) 0.0174(5) Uani 1.0 4 d . . . C3 C 0.7117(3) -0.05118(9) 0.26499(17) 0.0168(5) Uani 1.0 4 d . . . C4 C 0.7947(3) -0.10250(10) 0.28488(18) 0.0197(5) Uani 1.0 4 d . . . C5 C 0.7619(4) -0.13554(10) 0.37862(19) 0.0226(5) Uani 1.0 4 d . . . C6 C 0.6466(4) -0.11694(10) 0.45382(19) 0.0215(5) Uani 1.0 4 d . . . C7 C 0.5664(3) -0.06540(10) 0.43602(19) 0.0218(5) Uani 1.0 4 d . . . C8 C 0.5977(3) -0.03213(10) 0.34205(18) 0.0189(5) Uani 1.0 4 d . . . C9 C 0.6853(4) -0.09193(10) 0.0135(2) 0.0291(6) Uani 1.0 4 d . . . C10 C 0.7785(3) 0.10741(10) 0.00357(19) 0.0203(5) Uani 1.0 4 d . . . C11 C 0.8153(3) 0.14534(10) 0.09405(17) 0.0169(5) Uani 1.0 4 d . . . C12 C 0.8361(3) 0.20161(10) 0.05944(19) 0.0216(5) Uani 1.0 4 d . . . C13 C 0.8193(4) 0.21697(11) -0.0558(2) 0.0262(6) Uani 1.0 4 d . . . C14 C 0.7792(4) 0.17763(11) -0.1405(2) 0.0292(6) Uani 1.0 4 d . . . C15 C 0.7591(4) 0.12119(11) -0.1116(2) 0.0279(6) Uani 1.0 4 d . . . C16 C 1.1456(4) 0.02205(11) 0.3015(2) 0.0249(5) Uani 1.0 4 d . . . C17 C 1.0530(3) 0.07364(10) 0.33737(18) 0.0183(5) Uani 1.0 4 d . . . C18 C 1.0902(3) 0.12813(10) 0.29512(18) 0.0187(5) Uani 1.0 4 d . . . C19 C 1.0037(3) 0.17693(10) 0.33220(18) 0.0182(5) Uani 1.0 4 d . . . C20 C 0.8760(3) 0.17203(9) 0.40787(17) 0.0171(5) Uani 1.0 4 d . . . C21 C 0.8419(3) 0.11695(9) 0.45175(17) 0.0164(5) Uani 1.0 4 d . . . C22 C 0.9300(3) 0.06914(10) 0.41982(17) 0.0174(5) Uani 1.0 4 d . . . C23 C 0.7716(3) 0.22168(10) 0.44450(18) 0.0196(5) Uani 1.0 4 d . . . C24 C 0.8575(4) 0.24853(11) 0.5538(2) 0.0290(6) Uani 1.0 4 d . . . C25 C 0.7386(4) 0.26576(10) 0.3514(2) 0.0271(6) Uani 1.0 4 d . . . H4 H 0.8744 -0.1151 0.2341 0.0236 Uiso 1.0 4 calc R . . H5 H 0.8181 -0.1707 0.3912 0.0271 Uiso 1.0 4 calc R . . H6 H 0.6230 -0.1396 0.5174 0.0258 Uiso 1.0 4 calc R . . H7 H 0.4892 -0.0525 0.4883 0.0261 Uiso 1.0 4 calc R . . H8 H 0.5422 0.0032 0.3303 0.0226 Uiso 1.0 4 calc R . . H9A H 0.7931 -0.1126 0.0174 0.0349 Uiso 1.0 4 calc R . . H9B H 0.6364 -0.0907 -0.0660 0.0349 Uiso 1.0 4 calc R . . H9C H 0.6064 -0.1111 0.0609 0.0349 Uiso 1.0 4 calc R . . H12 H 0.8623 0.2298 0.1157 0.0260 Uiso 1.0 4 calc R . . H13 H 0.8357 0.2553 -0.0762 0.0314 Uiso 1.0 4 calc R . . H14 H 0.7654 0.1891 -0.2183 0.0350 Uiso 1.0 4 calc R . . H15 H 0.7331 0.0932 -0.1684 0.0335 Uiso 1.0 4 calc R . . H16A H 1.0678 -0.0103 0.2967 0.0298 Uiso 1.0 4 calc R . . H16B H 1.2411 0.0141 0.3578 0.0298 Uiso 1.0 4 calc R . . H16C H 1.1883 0.0287 0.2265 0.0298 Uiso 1.0 4 calc R . . H18 H 1.1645 0.1316 0.2304 0.0225 Uiso 1.0 4 calc R . . H19 H 1.0151 0.2133 0.2902 0.0218 Uiso 1.0 4 calc R . . H21 H 0.7366 0.1115 0.4923 0.0197 Uiso 1.0 4 calc R . . H22 H 0.8866 0.0309 0.4392 0.0209 Uiso 1.0 4 calc R . . H23 H 0.6590 0.2066 0.4635 0.0235 Uiso 1.0 4 calc R . . H24A H 0.8820 0.2191 0.6117 0.0348 Uiso 1.0 4 calc R . . H24B H 0.7815 0.2768 0.5832 0.0348 Uiso 1.0 4 calc R . . H24C H 0.9637 0.2667 0.5363 0.0348 Uiso 1.0 4 calc R . . H25A H 0.6738 0.2487 0.2854 0.0325 Uiso 1.0 4 calc R . . H25B H 0.8470 0.2799 0.3281 0.0325 Uiso 1.0 4 calc R . . H25C H 0.6735 0.2971 0.3806 0.0325 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.01187(10) 0.01546(10) 0.01285(9) -0.00022(6) 0.00059(6) 0.00012(6) Cl1 0.0120(3) 0.0301(3) 0.0180(3) 0.0007(3) -0.00038(19) -0.0005(2) N1 0.0270(11) 0.0192(10) 0.0133(9) -0.0019(8) 0.0018(8) -0.0008(7) N2 0.0388(13) 0.0224(11) 0.0152(9) -0.0023(10) 0.0015(9) -0.0017(8) N3 0.0293(12) 0.0203(10) 0.0143(9) -0.0032(9) 0.0002(8) -0.0020(8) C1 0.0147(11) 0.0213(11) 0.0119(9) 0.0005(9) 0.0007(8) 0.0004(8) C2 0.0178(11) 0.0214(12) 0.0127(10) -0.0004(9) -0.0004(8) -0.0019(8) C3 0.0176(11) 0.0186(11) 0.0139(10) -0.0034(9) -0.0014(8) -0.0017(8) C4 0.0203(12) 0.0212(12) 0.0171(10) -0.0004(10) -0.0010(9) -0.0038(9) C5 0.0277(14) 0.0164(12) 0.0226(11) -0.0003(10) -0.0040(10) -0.0002(9) C6 0.0276(14) 0.0200(12) 0.0165(10) -0.0071(10) -0.0009(9) 0.0019(9) C7 0.0219(13) 0.0227(12) 0.0211(11) -0.0042(10) 0.0046(9) -0.0028(9) C8 0.0183(12) 0.0172(11) 0.0210(11) -0.0011(9) 0.0009(9) -0.0016(9) C9 0.0457(17) 0.0212(13) 0.0197(11) -0.0060(12) -0.0010(11) -0.0072(10) C10 0.0225(13) 0.0213(12) 0.0175(11) 0.0007(10) 0.0044(9) 0.0031(9) C11 0.0134(11) 0.0214(12) 0.0161(10) 0.0004(9) 0.0019(8) 0.0041(8) C12 0.0204(12) 0.0231(12) 0.0216(11) 0.0008(10) 0.0025(9) 0.0042(9) C13 0.0250(13) 0.0261(13) 0.0281(12) 0.0019(11) 0.0065(10) 0.0097(10) C14 0.0347(15) 0.0345(15) 0.0191(11) 0.0035(12) 0.0072(10) 0.0097(10) C15 0.0348(15) 0.0332(14) 0.0162(11) 0.0006(12) 0.0053(10) 0.0032(10) C16 0.0214(13) 0.0264(13) 0.0264(12) 0.0065(10) -0.0004(10) -0.0023(10) C17 0.0125(11) 0.0233(12) 0.0181(10) 0.0033(9) -0.0041(8) -0.0019(9) C18 0.0128(11) 0.0231(12) 0.0197(10) -0.0009(9) -0.0028(9) -0.0012(9) C19 0.0141(11) 0.0193(11) 0.0207(10) -0.0051(9) -0.0013(9) 0.0004(9) C20 0.0155(11) 0.0199(11) 0.0152(10) -0.0014(9) -0.0034(8) -0.0028(8) C21 0.0148(11) 0.0224(12) 0.0117(9) -0.0014(9) -0.0014(8) -0.0005(8) C22 0.0158(11) 0.0193(11) 0.0162(10) 0.0004(9) -0.0043(8) 0.0023(8) C23 0.0193(12) 0.0179(11) 0.0218(11) -0.0014(9) 0.0033(9) -0.0010(9) C24 0.0350(15) 0.0286(14) 0.0237(12) 0.0031(12) 0.0037(11) -0.0080(10) C25 0.0319(15) 0.0213(13) 0.0281(12) 0.0059(11) 0.0028(11) 0.0011(10) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru1 Cl1 2.4212(9) yes . . Ru1 C1 2.037(3) yes . . Ru1 C11 2.080(2) yes . . Ru1 C17 2.183(3) yes . . Ru1 C18 2.166(3) yes . . Ru1 C19 2.228(3) yes . . Ru1 C20 2.267(2) yes . . Ru1 C21 2.264(2) yes . . Ru1 C22 2.257(2) yes . . N1 N2 1.333(3) yes . . N1 C1 1.370(3) yes . . N1 C10 1.414(3) yes . . N2 N3 1.324(3) yes . . N3 C2 1.369(3) yes . . N3 C9 1.462(3) yes . . C1 C2 1.391(4) yes . . C2 C3 1.473(3) yes . . C3 C4 1.390(4) yes . . C3 C8 1.402(4) yes . . C4 C5 1.391(4) yes . . C5 C6 1.390(4) yes . . C6 C7 1.382(4) yes . . C7 C8 1.394(4) yes . . C10 C11 1.403(4) yes . . C10 C15 1.387(4) yes . . C11 C12 1.406(4) yes . . C12 C13 1.396(4) yes . . C13 C14 1.380(4) yes . . C14 C15 1.390(4) yes . . C16 C17 1.501(4) yes . . C17 C18 1.421(4) yes . . C17 C22 1.430(4) yes . . C18 C19 1.428(4) yes . . C19 C20 1.402(4) yes . . C20 C21 1.435(3) yes . . C20 C23 1.517(4) yes . . C21 C22 1.395(4) yes . . C23 C24 1.539(4) yes . . C23 C25 1.518(4) yes . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C18 H18 1.000 no . . C19 H19 1.000 no . . C21 H21 1.000 no . . C22 H22 1.000 no . . C23 H23 1.000 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Ru1 C1 88.09(7) yes . . . Cl1 Ru1 C11 88.41(7) yes . . . Cl1 Ru1 C17 150.55(7) yes . . . Cl1 Ru1 C18 157.32(7) yes . . . Cl1 Ru1 C19 119.47(7) yes . . . Cl1 Ru1 C20 91.64(6) yes . . . Cl1 Ru1 C21 89.82(6) yes . . . Cl1 Ru1 C22 113.48(6) yes . . . C1 Ru1 C11 77.77(9) yes . . . C1 Ru1 C17 92.13(9) yes . . . C1 Ru1 C18 114.46(9) yes . . . C1 Ru1 C19 151.23(9) yes . . . C1 Ru1 C20 164.12(8) yes . . . C1 Ru1 C21 127.19(8) yes . . . C1 Ru1 C22 99.33(9) yes . . . C11 Ru1 C17 120.41(9) yes . . . C11 Ru1 C18 93.83(9) yes . . . C11 Ru1 C19 93.82(9) yes . . . C11 Ru1 C20 118.10(9) yes . . . C11 Ru1 C21 154.90(9) yes . . . C11 Ru1 C22 157.94(9) yes . . . C17 Ru1 C18 38.13(9) yes . . . C17 Ru1 C19 68.24(9) yes . . . C17 Ru1 C20 80.37(8) yes . . . C17 Ru1 C21 66.82(9) yes . . . C17 Ru1 C22 37.53(9) yes . . . C18 Ru1 C19 37.88(9) yes . . . C18 Ru1 C20 67.42(9) yes . . . C18 Ru1 C21 78.66(9) yes . . . C18 Ru1 C22 67.18(9) yes . . . C19 Ru1 C20 36.34(8) yes . . . C19 Ru1 C21 65.52(8) yes . . . C19 Ru1 C22 78.17(9) yes . . . C20 Ru1 C21 36.93(8) yes . . . C20 Ru1 C22 66.28(8) yes . . . C21 Ru1 C22 35.95(8) yes . . . N2 N1 C1 115.99(19) yes . . . N2 N1 C10 125.31(18) yes . . . C1 N1 C10 118.69(19) yes . . . N1 N2 N3 102.29(17) yes . . . N2 N3 C2 113.00(19) yes . . . N2 N3 C9 117.79(18) yes . . . C2 N3 C9 129.20(19) yes . . . Ru1 C1 N1 115.45(15) yes . . . Ru1 C1 C2 142.64(16) yes . . . N1 C1 C2 101.87(18) yes . . . N3 C2 C1 106.85(19) yes . . . N3 C2 C3 122.8(2) yes . . . C1 C2 C3 130.07(19) yes . . . C2 C3 C4 123.4(2) yes . . . C2 C3 C8 117.2(2) yes . . . C4 C3 C8 119.4(2) yes . . . C3 C4 C5 120.5(3) yes . . . C4 C5 C6 119.9(3) yes . . . C5 C6 C7 120.0(3) yes . . . C6 C7 C8 120.6(3) yes . . . C3 C8 C7 119.6(3) yes . . . N1 C10 C11 111.31(19) yes . . . N1 C10 C15 122.7(2) yes . . . C11 C10 C15 126.0(3) yes . . . Ru1 C11 C10 116.70(17) yes . . . Ru1 C11 C12 129.09(16) yes . . . C10 C11 C12 114.1(2) yes . . . C11 C12 C13 121.5(2) yes . . . C12 C13 C14 121.4(3) yes . . . C13 C14 C15 119.7(3) yes . . . C10 C15 C14 117.3(3) yes . . . Ru1 C17 C16 129.20(16) yes . . . Ru1 C17 C18 70.30(13) yes . . . Ru1 C17 C22 74.07(13) yes . . . C16 C17 C18 121.4(2) yes . . . C16 C17 C22 120.2(2) yes . . . C18 C17 C22 118.4(2) yes . . . Ru1 C18 C17 71.57(13) yes . . . Ru1 C18 C19 73.42(13) yes . . . C17 C18 C19 120.6(2) yes . . . Ru1 C19 C18 68.69(13) yes . . . Ru1 C19 C20 73.32(13) yes . . . C18 C19 C20 120.9(2) yes . . . Ru1 C20 C19 70.33(13) yes . . . Ru1 C20 C21 71.41(12) yes . . . Ru1 C20 C23 128.95(15) yes . . . C19 C20 C21 117.9(2) yes . . . C19 C20 C23 123.4(2) yes . . . C21 C20 C23 118.6(2) yes . . . Ru1 C21 C20 71.67(12) yes . . . Ru1 C21 C22 71.79(12) yes . . . C20 C21 C22 121.9(2) yes . . . Ru1 C22 C17 68.40(12) yes . . . Ru1 C22 C21 72.26(13) yes . . . C17 C22 C21 120.2(2) yes . . . C20 C23 C24 110.05(19) yes . . . C20 C23 C25 113.18(19) yes . . . C24 C23 C25 110.8(2) yes . . . C3 C4 H4 119.735 no . . . C5 C4 H4 119.741 no . . . C4 C5 H5 120.060 no . . . C6 C5 H5 120.065 no . . . C5 C6 H6 120.024 no . . . C7 C6 H6 120.022 no . . . C6 C7 H7 119.695 no . . . C8 C7 H7 119.707 no . . . C3 C8 H8 120.201 no . . . C7 C8 H8 120.194 no . . . N3 C9 H9A 109.472 no . . . N3 C9 H9B 109.470 no . . . N3 C9 H9C 109.468 no . . . H9A C9 H9B 109.470 no . . . H9A C9 H9C 109.475 no . . . H9B C9 H9C 109.472 no . . . C11 C12 H12 119.262 no . . . C13 C12 H12 119.249 no . . . C12 C13 H13 119.311 no . . . C14 C13 H13 119.297 no . . . C13 C14 H14 120.152 no . . . C15 C14 H14 120.148 no . . . C10 C15 H15 121.362 no . . . C14 C15 H15 121.355 no . . . C17 C16 H16A 109.471 no . . . C17 C16 H16B 109.457 no . . . C17 C16 H16C 109.463 no . . . H16A C16 H16B 109.482 no . . . H16A C16 H16C 109.481 no . . . H16B C16 H16C 109.472 no . . . Ru1 C18 H18 119.362 no . . . C17 C18 H18 119.352 no . . . C19 C18 H18 119.378 no . . . Ru1 C19 H19 118.799 no . . . C18 C19 H19 118.795 no . . . C20 C19 H19 118.795 no . . . Ru1 C21 H21 118.409 no . . . C20 C21 H21 118.403 no . . . C22 C21 H21 118.409 no . . . Ru1 C22 H22 119.016 no . . . C17 C22 H22 119.017 no . . . C21 C22 H22 119.018 no . . . C20 C23 H23 107.521 no . . . C24 C23 H23 107.526 no . . . C25 C23 H23 107.532 no . . . C23 C24 H24A 109.479 no . . . C23 C24 H24B 109.468 no . . . C23 C24 H24C 109.473 no . . . H24A C24 H24B 109.472 no . . . H24A C24 H24C 109.476 no . . . H24B C24 H24C 109.459 no . . . C23 C25 H25A 109.478 no . . . C23 C25 H25B 109.469 no . . . C23 C25 H25C 109.474 no . . . H25A C25 H25B 109.467 no . . . H25A C25 H25C 109.470 no . . . H25B C25 H25C 109.469 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl1 Ru1 C1 N1 90.20(14) no . . . . Cl1 Ru1 C1 C2 -92.6(3) no . . . . Cl1 Ru1 C11 C10 -88.04(14) no . . . . Cl1 Ru1 C11 C12 89.05(17) no . . . . Cl1 Ru1 C17 C16 103.56(17) no . . . . Cl1 Ru1 C17 C18 -141.54(8) no . . . . Cl1 Ru1 C17 C22 -12.70(19) no . . . . Cl1 Ru1 C18 C17 127.53(13) no . . . . Cl1 Ru1 C18 C19 -3.7(3) no . . . . Cl1 Ru1 C19 C18 178.35(5) no . . . . Cl1 Ru1 C19 C20 44.56(11) no . . . . Cl1 Ru1 C20 C19 -142.33(8) no . . . . Cl1 Ru1 C20 C21 87.52(8) no . . . . Cl1 Ru1 C20 C23 -24.70(16) no . . . . Cl1 Ru1 C21 C20 -92.97(8) no . . . . Cl1 Ru1 C21 C22 133.06(8) no . . . . Cl1 Ru1 C22 C17 173.24(6) no . . . . Cl1 Ru1 C22 C21 -52.80(10) no . . . . C1 Ru1 C11 C10 0.35(14) no . . . . C1 Ru1 C11 C12 177.43(19) no . . . . C11 Ru1 C1 N1 1.41(14) no . . . . C11 Ru1 C1 C2 178.6(3) no . . . . C1 Ru1 C17 C16 13.67(18) no . . . . C1 Ru1 C17 C18 128.57(10) no . . . . C1 Ru1 C17 C22 -102.58(10) no . . . . C17 Ru1 C1 N1 -119.27(15) no . . . . C17 Ru1 C1 C2 57.9(3) no . . . . C1 Ru1 C18 C17 -59.12(11) no . . . . C1 Ru1 C18 C19 169.61(8) no . . . . C18 Ru1 C1 N1 -87.24(15) no . . . . C18 Ru1 C1 C2 90.0(3) no . . . . C1 Ru1 C19 C18 -19.9(2) no . . . . C1 Ru1 C19 C20 -153.73(13) no . . . . C19 Ru1 C1 N1 -73.9(3) no . . . . C19 Ru1 C1 C2 103.3(3) no . . . . C1 Ru1 C21 C20 179.57(9) no . . . . C1 Ru1 C21 C22 45.60(14) no . . . . C21 Ru1 C1 N1 178.52(12) no . . . . C21 Ru1 C1 C2 -4.3(3) no . . . . C1 Ru1 C22 C17 81.26(10) no . . . . C1 Ru1 C22 C21 -144.78(10) no . . . . C22 Ru1 C1 N1 -156.32(14) no . . . . C22 Ru1 C1 C2 20.9(3) no . . . . C11 Ru1 C17 C16 -63.4(2) no . . . . C11 Ru1 C17 C18 51.51(13) no . . . . C11 Ru1 C17 C22 -179.64(9) no . . . . C17 Ru1 C11 C10 85.58(16) no . . . . C17 Ru1 C11 C12 -97.33(19) no . . . . C11 Ru1 C18 C17 -137.42(10) no . . . . C11 Ru1 C18 C19 91.31(10) no . . . . C18 Ru1 C11 C10 114.55(15) no . . . . C18 Ru1 C11 C12 -68.36(18) no . . . . C11 Ru1 C19 C18 -91.32(10) no . . . . C11 Ru1 C19 C20 134.89(10) no . . . . C19 Ru1 C11 C10 152.52(15) no . . . . C19 Ru1 C11 C12 -30.39(18) no . . . . C11 Ru1 C20 C19 -53.26(12) no . . . . C11 Ru1 C20 C21 176.60(9) no . . . . C11 Ru1 C20 C23 64.37(18) no . . . . C20 Ru1 C11 C10 -179.05(12) no . . . . C20 Ru1 C11 C12 -2.0(2) no . . . . C11 Ru1 C21 C20 -7.1(3) no . . . . C11 Ru1 C21 C22 -141.06(17) no . . . . C21 Ru1 C11 C10 -174.23(14) no . . . . C21 Ru1 C11 C12 2.9(4) no . . . . C11 Ru1 C22 C17 0.8(3) no . . . . C11 Ru1 C22 C21 134.8(2) no . . . . C22 Ru1 C11 C10 85.0(3) no . . . . C22 Ru1 C11 C12 -97.9(3) no . . . . C17 Ru1 C18 C17 0.00(10) no . . . . C17 Ru1 C18 C19 -131.26(17) no . . . . C18 Ru1 C17 C16 -114.9(3) no . . . . C18 Ru1 C17 C18 0.00(10) no . . . . C18 Ru1 C17 C22 128.84(17) no . . . . C17 Ru1 C19 C18 29.98(9) no . . . . C17 Ru1 C19 C20 -103.81(11) no . . . . C19 Ru1 C17 C16 -144.71(19) no . . . . C19 Ru1 C17 C18 -29.80(9) no . . . . C19 Ru1 C17 C22 99.04(11) no . . . . C17 Ru1 C20 C19 66.18(10) no . . . . C17 Ru1 C20 C21 -63.97(10) no . . . . C17 Ru1 C20 C23 -176.20(17) no . . . . C20 Ru1 C17 C16 179.58(18) no . . . . C20 Ru1 C17 C18 -65.51(9) no . . . . C20 Ru1 C17 C22 63.33(10) no . . . . C17 Ru1 C21 C20 105.48(11) no . . . . C17 Ru1 C21 C22 -28.49(9) no . . . . C21 Ru1 C17 C16 143.6(2) no . . . . C21 Ru1 C17 C18 -101.48(11) no . . . . C21 Ru1 C17 C22 27.37(9) no . . . . C17 Ru1 C22 C17 0.00(10) no . . . . C17 Ru1 C22 C21 133.97(18) no . . . . C22 Ru1 C17 C16 116.3(3) no . . . . C22 Ru1 C17 C18 -128.84(17) no . . . . C22 Ru1 C17 C22 0.00(10) no . . . . C18 Ru1 C19 C18 0.00(10) no . . . . C18 Ru1 C19 C20 -133.79(17) no . . . . C19 Ru1 C18 C17 131.26(17) no . . . . C19 Ru1 C18 C19 0.00(9) no . . . . C18 Ru1 C20 C19 28.69(9) no . . . . C18 Ru1 C20 C21 -101.46(11) no . . . . C18 Ru1 C20 C23 146.32(18) no . . . . C20 Ru1 C18 C17 103.66(10) no . . . . C20 Ru1 C18 C19 -27.60(8) no . . . . C18 Ru1 C21 C20 67.37(10) no . . . . C18 Ru1 C21 C22 -66.60(10) no . . . . C21 Ru1 C18 C17 66.75(9) no . . . . C21 Ru1 C18 C19 -64.51(9) no . . . . C18 Ru1 C22 C17 -31.45(9) no . . . . C18 Ru1 C22 C21 102.51(12) no . . . . C22 Ru1 C18 C17 30.98(9) no . . . . C22 Ru1 C18 C19 -100.28(11) no . . . . C19 Ru1 C20 C19 -0.00(10) no . . . . C19 Ru1 C20 C21 -130.15(17) no . . . . C19 Ru1 C20 C23 117.6(3) no . . . . C20 Ru1 C19 C18 133.79(17) no . . . . C20 Ru1 C19 C20 -0.00(9) no . . . . C19 Ru1 C21 C20 29.85(9) no . . . . C19 Ru1 C21 C22 -104.12(12) no . . . . C21 Ru1 C19 C18 103.49(11) no . . . . C21 Ru1 C19 C20 -30.30(9) no . . . . C19 Ru1 C22 C17 -69.57(10) no . . . . C19 Ru1 C22 C21 64.40(10) no . . . . C22 Ru1 C19 C18 67.92(9) no . . . . C22 Ru1 C19 C20 -65.87(10) no . . . . C20 Ru1 C21 C20 0.00(10) no . . . . C20 Ru1 C21 C22 -133.97(18) no . . . . C21 Ru1 C20 C19 130.15(17) no . . . . C21 Ru1 C20 C21 0.00(10) no . . . . C21 Ru1 C20 C23 -112.2(3) no . . . . C20 Ru1 C22 C17 -105.78(11) no . . . . C20 Ru1 C22 C21 28.18(9) no . . . . C22 Ru1 C20 C19 102.66(11) no . . . . C22 Ru1 C20 C21 -27.48(9) no . . . . C22 Ru1 C20 C23 -139.71(18) no . . . . C21 Ru1 C22 C17 -133.97(18) no . . . . C21 Ru1 C22 C21 0.00(10) no . . . . C22 Ru1 C21 C20 133.97(18) no . . . . C22 Ru1 C21 C22 0.00(10) no . . . . N2 N1 C1 Ru1 177.67(17) no . . . . N2 N1 C1 C2 -0.6(3) no . . . . C1 N1 N2 N3 0.3(3) no . . . . N2 N1 C10 C11 -177.6(2) no . . . . N2 N1 C10 C15 4.2(4) no . . . . C10 N1 N2 N3 -178.9(2) no . . . . C1 N1 C10 C11 3.2(3) no . . . . C1 N1 C10 C15 -174.97(19) no . . . . C10 N1 C1 Ru1 -3.1(3) no . . . . C10 N1 C1 C2 178.67(18) no . . . . N1 N2 N3 C2 0.2(3) no . . . . N1 N2 N3 C9 -178.74(17) no . . . . N2 N3 C2 C1 -0.5(3) no . . . . N2 N3 C2 C3 173.95(19) no . . . . C9 N3 C2 C1 178.2(3) no . . . . C9 N3 C2 C3 -7.3(4) no . . . . Ru1 C1 C2 N3 -176.8(2) no . . . . Ru1 C1 C2 C3 9.3(5) no . . . . N1 C1 C2 N3 0.6(3) no . . . . N1 C1 C2 C3 -173.3(2) no . . . . N3 C2 C3 C4 54.2(3) no . . . . N3 C2 C3 C8 -125.5(3) no . . . . C1 C2 C3 C4 -132.7(3) no . . . . C1 C2 C3 C8 47.6(4) no . . . . C2 C3 C4 C5 -177.96(18) no . . . . C2 C3 C8 C7 178.32(17) no . . . . C4 C3 C8 C7 -1.4(3) no . . . . C8 C3 C4 C5 1.7(3) no . . . . C3 C4 C5 C6 -0.7(4) no . . . . C4 C5 C6 C7 -0.7(4) no . . . . C5 C6 C7 C8 1.1(4) no . . . . C6 C7 C8 C3 -0.0(4) no . . . . N1 C10 C11 Ru1 -1.9(3) no . . . . N1 C10 C11 C12 -179.45(17) no . . . . N1 C10 C15 C14 178.5(2) no . . . . C11 C10 C15 C14 0.6(4) no . . . . C15 C10 C11 Ru1 176.2(3) no . . . . C15 C10 C11 C12 -1.3(4) no . . . . Ru1 C11 C12 C13 -176.57(14) no . . . . C10 C11 C12 C13 0.6(4) no . . . . C11 C12 C13 C14 0.8(4) no . . . . C12 C13 C14 C15 -1.6(4) no . . . . C13 C14 C15 C10 0.9(4) no . . . . Ru1 C17 C18 Ru1 0.0 no . . . . Ru1 C17 C18 C19 56.85(16) no . . . . Ru1 C17 C22 Ru1 0.0 no . . . . Ru1 C17 C22 C21 -52.46(15) no . . . . C16 C17 C18 Ru1 124.6(2) no . . . . C16 C17 C18 C19 -178.54(17) no . . . . C16 C17 C22 Ru1 -126.5(2) no . . . . C16 C17 C22 C21 -178.93(17) no . . . . C18 C17 C22 Ru1 56.45(17) no . . . . C18 C17 C22 C21 4.0(3) no . . . . C22 C17 C18 Ru1 -58.35(18) no . . . . C22 C17 C18 C19 -1.5(3) no . . . . Ru1 C18 C19 Ru1 0.0 no . . . . Ru1 C18 C19 C20 53.68(16) no . . . . C17 C18 C19 Ru1 -55.97(18) no . . . . C17 C18 C19 C20 -2.3(3) no . . . . Ru1 C19 C20 Ru1 0.0 no . . . . Ru1 C19 C20 C21 55.07(14) no . . . . Ru1 C19 C20 C23 -124.33(17) no . . . . C18 C19 C20 Ru1 -51.60(18) no . . . . C18 C19 C20 C21 3.5(3) no . . . . C18 C19 C20 C23 -175.93(17) no . . . . Ru1 C20 C21 Ru1 -0.0 no . . . . Ru1 C20 C21 C22 53.60(16) no . . . . Ru1 C20 C23 C24 178.12(12) no . . . . Ru1 C20 C23 C25 -57.3(3) no . . . . C19 C20 C21 Ru1 -54.55(17) no . . . . C19 C20 C21 C22 -0.9(3) no . . . . C19 C20 C23 C24 -91.0(3) no . . . . C19 C20 C23 C25 33.6(3) no . . . . C21 C20 C23 C24 89.6(3) no . . . . C21 C20 C23 C25 -145.84(18) no . . . . C23 C20 C21 Ru1 124.89(18) no . . . . C23 C20 C21 C22 178.48(16) no . . . . Ru1 C21 C22 Ru1 0.0 no . . . . Ru1 C21 C22 C17 50.72(15) no . . . . C20 C21 C22 Ru1 -53.54(18) no . . . . C20 C21 C22 C17 -2.8(3) no . . . . data_C26H28ClN3Ru.C2H4Cl2 _database_code_depnum_ccdc_archive 'CCDC 901767' #TrackingRef 'C28H32Cl3N3Ru(2b).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H32 Cl3 N3 Ru' _chemical_formula_moiety 'C28 H32 Cl3 N3 Ru' _chemical_formula_weight 618.01 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 29.7166(6) _cell_length_b 11.3579(2) _cell_length_c 21.1834(4) _cell_angle_alpha 90.0000 _cell_angle_beta 129.6250(7) _cell_angle_gamma 90.0000 _cell_volume 5507.00(19) _cell_formula_units_Z 8 _cell_measurement_reflns_used 23122 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 27.52 _cell_measurement_temperature 198 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2528.00 _exptl_absorpt_coefficient_mu 0.882 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.689 _exptl_absorpt_correction_T_max 0.802 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 198 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 25672 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6262 _reflns_number_gt 5904 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0917 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6262 _refine_ls_number_parameters 351 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[17.7200\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.090 _refine_diff_density_min -0.935 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.660810(10) 0.41824(2) 0.514640(10) 0.01873(7) Uani 1.0 8 d . . . Cl(1) Cl 0.76594(3) 0.45247(6) 0.60736(4) 0.02716(18) Uani 1.0 8 d . . . Cl(2) Cl 0.45727(15) 1.0748(3) 0.27562(17) 0.1702(13) Uani 0.7500 8 d . . . Cl(3) Cl 0.46096(13) 0.9839(3) 0.4089(3) 0.2088(17) Uani 0.7500 8 d . . . Cl(4) Cl 0.4596(2) 0.7462(5) 0.2575(3) 0.193(2) Uani 0.5000 8 d . . . N(1) N 0.66793(10) 0.48237(19) 0.65392(12) 0.0213(6) Uani 1.0 8 d . . . N(2) N 0.66942(10) 0.55966(19) 0.70256(12) 0.0238(6) Uani 1.0 8 d . . . N(3) N 0.66213(10) 0.66173(19) 0.66722(12) 0.0238(6) Uani 1.0 8 d . . . C(1) C 0.67370(12) 0.3073(3) 0.60232(14) 0.0229(7) Uani 1.0 8 d . . . C(2) C 0.68136(12) 0.1861(3) 0.60728(16) 0.0271(8) Uani 1.0 8 d . . . C(3) C 0.69128(13) 0.1208(3) 0.67021(17) 0.0314(8) Uani 1.0 8 d . . . C(4) C 0.69378(14) 0.1750(3) 0.73060(17) 0.0334(9) Uani 1.0 8 d . . . C(5) C 0.68576(12) 0.2961(3) 0.72965(15) 0.0278(8) Uani 1.0 8 d . . . C(6) C 0.67612(12) 0.3585(3) 0.66507(14) 0.0224(7) Uani 1.0 8 d . . . C(7) C 0.68809(15) 0.3523(3) 0.79620(17) 0.0430(11) Uani 1.0 8 d . . . C(8) C 0.66004(11) 0.5309(3) 0.58805(14) 0.0216(7) Uani 1.0 8 d . . . C(9) C 0.65650(12) 0.6504(3) 0.59790(14) 0.0217(7) Uani 1.0 8 d . . . C(10) C 0.65105(12) 0.7500(3) 0.54882(14) 0.0242(7) Uani 1.0 8 d . . . C(11) C 0.61239(14) 0.8432(3) 0.52446(16) 0.0338(9) Uani 1.0 8 d . . . C(12) C 0.60860(16) 0.9334(3) 0.47715(18) 0.0420(10) Uani 1.0 8 d . . . C(13) C 0.64203(17) 0.9304(3) 0.45288(18) 0.0443(10) Uani 1.0 8 d . . . C(14) C 0.67990(15) 0.8386(3) 0.47640(17) 0.0394(10) Uani 1.0 8 d . . . C(15) C 0.68435(13) 0.7480(3) 0.52385(15) 0.0303(8) Uani 1.0 8 d . . . C(16) C 0.66646(13) 0.7687(3) 0.70957(16) 0.0339(9) Uani 1.0 8 d . . . C(17) C 0.59272(13) 0.5143(3) 0.40175(15) 0.0294(8) Uani 1.0 8 d . . . C(18) C 0.59113(12) 0.3054(3) 0.41929(15) 0.0298(8) Uani 1.0 8 d . . . C(19) C 0.66188(13) 0.3872(3) 0.40841(15) 0.0259(8) Uani 1.0 8 d . . . C(20) C 0.71348(14) 0.3735(3) 0.41164(17) 0.0350(9) Uani 1.0 8 d . . . C(21) C 0.63700(13) 0.2888(3) 0.41582(15) 0.0288(8) Uani 1.0 8 d . . . C(22) C 0.63887(13) 0.5008(3) 0.40064(15) 0.0274(8) Uani 1.0 8 d . . . C(23) C 0.56735(13) 0.4172(3) 0.41045(15) 0.0294(8) Uani 1.0 8 d . . . C(24) C 0.51505(15) 0.4354(3) 0.40633(19) 0.0435(10) Uani 1.0 8 d . . . C(25) C 0.51165(16) 0.3520(4) 0.4586(2) 0.0624(14) Uani 1.0 8 d . . . C(26) C 0.45958(19) 0.4298(5) 0.3164(3) 0.0869(18) Uani 1.0 8 d . . . C(27) C 0.4234(4) 0.9457(8) 0.2747(5) 0.109(3) Uiso 0.7500 8 d . . . C(28) C 0.4530(5) 0.8681(9) 0.3435(6) 0.128(3) Uiso 0.7500 8 d . . . C(29) C 0.4569(13) 0.871(3) 0.2821(16) 0.117(8) Uiso 0.2500 8 d . . . C(30) C 0.4659(9) 0.7586(17) 0.3306(11) 0.072(5) Uiso 0.2500 8 d . . . H(1) H 0.6797 0.1479 0.5671 0.0330 Uiso 1.0 8 calc R . . H(2) H 0.6964 0.0397 0.6720 0.0380 Uiso 1.0 8 calc R . . H(3) H 0.7007 0.1300 0.7727 0.0407 Uiso 1.0 8 calc R . . H(4) H 0.6506 0.3859 0.7721 0.0545 Uiso 1.0 8 calc R . . H(5) H 0.6976 0.2939 0.8358 0.0543 Uiso 1.0 8 calc R . . H(6) H 0.7172 0.4131 0.8227 0.0544 Uiso 1.0 8 calc R . . H(7) H 0.5897 0.8448 0.5406 0.0393 Uiso 1.0 8 calc R . . H(8) H 0.5830 0.9956 0.4612 0.0436 Uiso 1.0 8 calc R . . H(9) H 0.6393 0.9910 0.4211 0.0483 Uiso 1.0 8 calc R . . H(10) H 0.7023 0.8365 0.4598 0.0499 Uiso 1.0 8 calc R . . H(11) H 0.7100 0.6859 0.5397 0.0369 Uiso 1.0 8 calc R . . H(12) H 0.6983 0.7607 0.7672 0.0424 Uiso 1.0 8 calc R . . H(13) H 0.6732 0.8355 0.6889 0.0423 Uiso 1.0 8 calc R . . H(14) H 0.6307 0.7798 0.7006 0.0424 Uiso 1.0 8 calc R . . H(15) H 0.5779 0.5892 0.3962 0.0321 Uiso 1.0 8 calc R . . H(16) H 0.5762 0.2405 0.4272 0.0345 Uiso 1.0 8 calc R . . H(17) H 0.7433 0.4282 0.4507 0.0466 Uiso 1.0 8 calc R . . H(18) H 0.7284 0.2947 0.4279 0.0463 Uiso 1.0 8 calc R . . H(19) H 0.7019 0.3892 0.3585 0.0464 Uiso 1.0 8 calc R . . H(20) H 0.6505 0.2136 0.4184 0.0325 Uiso 1.0 8 calc R . . H(21) H 0.6549 0.5659 0.3948 0.0322 Uiso 1.0 8 calc R . . H(22) H 0.5171 0.5157 0.4249 0.0514 Uiso 1.0 8 calc R . . H(23) H 0.5477 0.3535 0.5140 0.0793 Uiso 1.0 8 calc R . . H(24) H 0.4802 0.3748 0.4578 0.0793 Uiso 1.0 8 calc R . . H(25) H 0.5047 0.2739 0.4368 0.0791 Uiso 1.0 8 calc R . . H(26) H 0.4580 0.3526 0.2966 0.1023 Uiso 1.0 8 calc R . . H(27) H 0.4255 0.4422 0.3115 0.1021 Uiso 1.0 8 calc R . . H(28) H 0.4608 0.4878 0.2845 0.1022 Uiso 1.0 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.02204(13) 0.01855(13) 0.01700(12) 0.00012(8) 0.01310(10) -0.00015(7) Cl(1) 0.0248(4) 0.0303(4) 0.0248(3) -0.0025(3) 0.0151(3) -0.0027(3) Cl(2) 0.140(3) 0.139(3) 0.143(3) -0.0224(18) 0.048(2) 0.0008(16) Cl(3) 0.120(3) 0.190(3) 0.325(5) -0.009(2) 0.146(3) -0.112(3) Cl(4) 0.160(5) 0.128(4) 0.181(4) 0.018(4) 0.058(4) -0.012(3) N(1) 0.0237(13) 0.0235(13) 0.0191(10) 0.0028(10) 0.0149(10) 0.0015(9) N(2) 0.0273(14) 0.0244(13) 0.0225(11) -0.0014(10) 0.0172(11) -0.0040(9) N(3) 0.0264(13) 0.0232(13) 0.0226(11) 0.0002(10) 0.0159(10) -0.0021(9) C(1) 0.0208(15) 0.0261(15) 0.0213(12) 0.0007(12) 0.0133(12) 0.0013(11) C(2) 0.0271(16) 0.0262(16) 0.0294(14) -0.0006(12) 0.0187(13) 0.0004(11) C(3) 0.0325(18) 0.0201(15) 0.0420(16) 0.0037(13) 0.0240(15) 0.0081(12) C(4) 0.0355(19) 0.0325(18) 0.0340(15) 0.0006(14) 0.0230(14) 0.0106(13) C(5) 0.0276(17) 0.0334(18) 0.0260(13) 0.0019(13) 0.0187(13) 0.0067(11) C(6) 0.0217(15) 0.0218(15) 0.0219(12) 0.0001(11) 0.0129(12) 0.0016(10) C(7) 0.055(3) 0.048(3) 0.0331(16) 0.0078(17) 0.0312(17) 0.0097(14) C(8) 0.0200(15) 0.0242(15) 0.0198(12) 0.0018(11) 0.0123(12) 0.0029(10) C(9) 0.0215(15) 0.0231(15) 0.0192(12) 0.0013(11) 0.0124(11) -0.0014(10) C(10) 0.0302(16) 0.0198(14) 0.0211(12) -0.0043(12) 0.0157(12) -0.0032(10) C(11) 0.0388(19) 0.0262(17) 0.0329(15) 0.0010(14) 0.0213(15) -0.0028(12) C(12) 0.048(3) 0.0215(17) 0.0399(17) 0.0051(15) 0.0199(17) 0.0043(13) C(13) 0.061(3) 0.0262(18) 0.0341(17) -0.0117(17) 0.0247(17) 0.0028(13) C(14) 0.052(3) 0.0330(19) 0.0402(17) -0.0102(16) 0.0327(17) -0.0019(13) C(15) 0.0352(18) 0.0264(16) 0.0312(14) -0.0018(14) 0.0220(14) -0.0004(12) C(16) 0.043(2) 0.0293(17) 0.0328(15) -0.0027(14) 0.0261(15) -0.0084(12) C(17) 0.0298(17) 0.0297(17) 0.0210(13) 0.0085(13) 0.0127(13) 0.0038(11) C(18) 0.0309(17) 0.0311(17) 0.0242(13) -0.0090(13) 0.0161(13) -0.0042(11) C(19) 0.0304(17) 0.0315(16) 0.0170(12) 0.0013(13) 0.0157(12) -0.0018(11) C(20) 0.043(2) 0.0390(19) 0.0343(16) 0.0043(15) 0.0295(15) -0.0008(13) C(21) 0.0367(18) 0.0234(16) 0.0212(13) -0.0017(13) 0.0160(13) -0.0066(11) C(22) 0.0324(17) 0.0305(17) 0.0176(12) 0.0004(13) 0.0152(12) 0.0037(11) C(23) 0.0227(16) 0.0415(19) 0.0192(13) 0.0006(13) 0.0112(12) 0.0001(11) C(24) 0.0292(19) 0.061(3) 0.0386(17) 0.0020(16) 0.0209(16) 0.0024(15) C(25) 0.041(3) 0.107(4) 0.050(2) -0.006(3) 0.0342(19) 0.005(2) C(26) 0.032(3) 0.167(6) 0.055(3) 0.017(3) 0.025(2) 0.028(3) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Cl(1) 2.4377(8) yes . . Ru(1) C(1) 2.068(4) yes . . Ru(1) C(8) 2.025(4) yes . . Ru(1) C(17) 2.198(3) yes . . Ru(1) C(18) 2.162(3) yes . . Ru(1) C(19) 2.298(4) yes . . Ru(1) C(21) 2.271(4) yes . . Ru(1) C(22) 2.264(4) yes . . Ru(1) C(23) 2.183(3) yes . . Cl(2) C(27) 1.770(11) yes . . Cl(3) C(28) 1.813(13) yes . . Cl(4) C(29) 1.53(4) yes . . Cl(4) C(30) 1.44(3) yes . . N(1) N(2) 1.333(4) yes . . N(1) C(6) 1.422(4) yes . . N(1) C(8) 1.374(5) yes . . N(2) N(3) 1.321(4) yes . . N(3) C(9) 1.374(5) yes . . N(3) C(16) 1.466(4) yes . . C(1) C(2) 1.388(4) yes . . C(1) C(6) 1.410(5) yes . . C(2) C(3) 1.383(5) yes . . C(3) C(4) 1.378(6) yes . . C(4) C(5) 1.394(4) yes . . C(5) C(6) 1.398(5) yes . . C(5) C(7) 1.508(6) yes . . C(8) C(9) 1.388(4) yes . . C(9) C(10) 1.473(5) yes . . C(10) C(11) 1.397(5) yes . . C(10) C(15) 1.388(7) yes . . C(11) C(12) 1.386(6) yes . . C(12) C(13) 1.380(8) yes . . C(13) C(14) 1.374(6) yes . . C(14) C(15) 1.384(5) yes . . C(17) C(22) 1.395(7) yes . . C(17) C(23) 1.413(5) yes . . C(18) C(21) 1.424(6) yes . . C(18) C(23) 1.407(5) yes . . C(19) C(20) 1.499(7) yes . . C(19) C(21) 1.403(5) yes . . C(19) C(22) 1.420(5) yes . . C(23) C(24) 1.514(7) yes . . C(24) C(25) 1.508(7) yes . . C(24) C(26) 1.531(5) yes . . C(27) C(28) 1.428(13) yes . . C(27) C(29) 1.24(4) yes . . C(28) C(29) 1.38(5) yes . . C(28) C(30) 1.38(3) yes . . C(29) C(30) 1.55(4) yes . . C(2) H(1) 0.930 no . . C(3) H(2) 0.930 no . . C(4) H(3) 0.930 no . . C(7) H(4) 0.960 no . . C(7) H(5) 0.960 no . . C(7) H(6) 0.960 no . . C(11) H(7) 0.930 no . . C(12) H(8) 0.930 no . . C(13) H(9) 0.930 no . . C(14) H(10) 0.930 no . . C(15) H(11) 0.930 no . . C(16) H(12) 0.960 no . . C(16) H(13) 0.960 no . . C(16) H(14) 0.960 no . . C(17) H(15) 0.930 no . . C(18) H(16) 0.930 no . . C(20) H(17) 0.960 no . . C(20) H(18) 0.960 no . . C(20) H(19) 0.960 no . . C(21) H(20) 0.930 no . . C(22) H(21) 0.930 no . . C(24) H(22) 0.980 no . . C(25) H(23) 0.960 no . . C(25) H(24) 0.960 no . . C(25) H(25) 0.960 no . . C(26) H(26) 0.960 no . . C(26) H(27) 0.960 no . . C(26) H(28) 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Ru(1) C(1) 88.02(9) yes . . . Cl(1) Ru(1) C(8) 85.23(8) yes . . . Cl(1) Ru(1) C(17) 127.94(10) yes . . . Cl(1) Ru(1) C(18) 144.98(10) yes . . . Cl(1) Ru(1) C(19) 90.14(8) yes . . . Cl(1) Ru(1) C(21) 109.38(10) yes . . . Cl(1) Ru(1) C(22) 98.20(9) yes . . . Cl(1) Ru(1) C(23) 164.97(11) yes . . . C(1) Ru(1) C(8) 77.38(12) yes . . . C(1) Ru(1) C(17) 142.59(15) yes . . . C(1) Ru(1) C(18) 89.78(11) yes . . . C(1) Ru(1) C(19) 132.49(12) yes . . . C(1) Ru(1) C(21) 101.75(12) yes . . . C(1) Ru(1) C(22) 166.53(10) yes . . . C(1) Ru(1) C(23) 106.99(13) yes . . . C(8) Ru(1) C(17) 93.93(12) yes . . . C(8) Ru(1) C(18) 128.22(14) yes . . . C(8) Ru(1) C(19) 149.66(12) yes . . . C(8) Ru(1) C(21) 165.37(13) yes . . . C(8) Ru(1) C(22) 114.90(12) yes . . . C(8) Ru(1) C(23) 98.60(12) yes . . . C(17) Ru(1) C(18) 67.01(10) yes . . . C(17) Ru(1) C(19) 65.73(13) yes . . . C(17) Ru(1) C(21) 77.83(11) yes . . . C(17) Ru(1) C(22) 36.40(16) yes . . . C(17) Ru(1) C(23) 37.62(13) yes . . . C(18) Ru(1) C(19) 66.25(14) yes . . . C(18) Ru(1) C(21) 37.37(15) yes . . . C(18) Ru(1) C(22) 78.24(12) yes . . . C(18) Ru(1) C(23) 37.77(11) yes . . . C(19) Ru(1) C(21) 35.76(13) yes . . . C(19) Ru(1) C(22) 36.26(12) yes . . . C(19) Ru(1) C(23) 79.19(14) yes . . . C(21) Ru(1) C(22) 64.94(11) yes . . . C(21) Ru(1) C(23) 67.48(13) yes . . . C(22) Ru(1) C(23) 66.96(14) yes . . . C(29) Cl(4) C(30) 62.7(16) yes . . . N(2) N(1) C(6) 127.3(3) yes . . . N(2) N(1) C(8) 114.9(3) yes . . . C(6) N(1) C(8) 117.7(3) yes . . . N(1) N(2) N(3) 103.1(3) yes . . . N(2) N(3) C(9) 112.8(3) yes . . . N(2) N(3) C(16) 117.5(3) yes . . . C(9) N(3) C(16) 129.4(3) yes . . . Ru(1) C(1) C(2) 126.9(3) yes . . . Ru(1) C(1) C(6) 117.66(19) yes . . . C(2) C(1) C(6) 115.5(3) yes . . . C(1) C(2) C(3) 121.9(4) yes . . . C(2) C(3) C(4) 120.5(3) yes . . . C(3) C(4) C(5) 121.3(4) yes . . . C(4) C(5) C(6) 116.1(4) yes . . . C(4) C(5) C(7) 119.9(4) yes . . . C(6) C(5) C(7) 124.0(3) yes . . . N(1) C(6) C(1) 110.6(3) yes . . . N(1) C(6) C(5) 124.8(3) yes . . . C(1) C(6) C(5) 124.7(3) yes . . . Ru(1) C(8) N(1) 116.65(19) yes . . . Ru(1) C(8) C(9) 140.6(3) yes . . . N(1) C(8) C(9) 102.7(3) yes . . . N(3) C(9) C(8) 106.4(3) yes . . . N(3) C(9) C(10) 124.5(3) yes . . . C(8) C(9) C(10) 129.0(4) yes . . . C(9) C(10) C(11) 122.5(4) yes . . . C(9) C(10) C(15) 118.2(3) yes . . . C(11) C(10) C(15) 119.3(3) yes . . . C(10) C(11) C(12) 119.7(5) yes . . . C(11) C(12) C(13) 120.4(4) yes . . . C(12) C(13) C(14) 120.1(4) yes . . . C(13) C(14) C(15) 120.3(5) yes . . . C(10) C(15) C(14) 120.2(4) yes . . . Ru(1) C(17) C(22) 74.38(16) yes . . . Ru(1) C(17) C(23) 70.61(14) yes . . . C(22) C(17) C(23) 121.9(3) yes . . . Ru(1) C(18) C(21) 75.45(16) yes . . . Ru(1) C(18) C(23) 71.92(15) yes . . . C(21) C(18) C(23) 121.9(4) yes . . . Ru(1) C(19) C(20) 128.60(17) yes . . . Ru(1) C(19) C(21) 71.1(3) yes . . . Ru(1) C(19) C(22) 70.6(3) yes . . . C(20) C(19) C(21) 120.6(3) yes . . . C(20) C(19) C(22) 120.2(4) yes . . . C(21) C(19) C(22) 119.2(4) yes . . . Ru(1) C(21) C(18) 67.18(18) yes . . . Ru(1) C(21) C(19) 73.19(19) yes . . . C(18) C(21) C(19) 119.4(3) yes . . . Ru(1) C(22) C(17) 69.2(2) yes . . . Ru(1) C(22) C(19) 73.2(2) yes . . . C(17) C(22) C(19) 120.3(4) yes . . . Ru(1) C(23) C(17) 71.77(16) yes . . . Ru(1) C(23) C(18) 70.31(15) yes . . . Ru(1) C(23) C(24) 130.9(3) yes . . . C(17) C(23) C(18) 117.2(4) yes . . . C(17) C(23) C(24) 120.0(3) yes . . . C(18) C(23) C(24) 122.7(4) yes . . . C(23) C(24) C(25) 114.8(3) yes . . . C(23) C(24) C(26) 108.5(4) yes . . . C(25) C(24) C(26) 111.4(4) yes . . . Cl(2) C(27) C(28) 121.7(7) yes . . . Cl(2) C(27) C(29) 99.4(19) yes . . . C(28) C(27) C(29) 61.7(18) yes . . . Cl(3) C(28) C(27) 91.6(7) yes . . . Cl(3) C(28) C(29) 131.1(15) yes . . . Cl(3) C(28) C(30) 152.6(10) yes . . . C(27) C(28) C(29) 52.5(14) yes . . . C(27) C(28) C(30) 114.9(13) yes . . . C(29) C(28) C(30) 68.3(18) yes . . . Cl(4) C(29) C(27) 144(3) yes . . . Cl(4) C(29) C(28) 111(3) yes . . . Cl(4) C(29) C(30) 56.0(14) yes . . . C(27) C(29) C(28) 66(3) yes . . . C(27) C(29) C(30) 116(4) yes . . . C(28) C(29) C(30) 55.9(18) yes . . . Cl(4) C(30) C(28) 116.0(15) yes . . . Cl(4) C(30) C(29) 61.3(17) yes . . . C(28) C(30) C(29) 55.8(18) yes . . . C(1) C(2) H(1) 118.904 no . . . C(3) C(2) H(1) 119.173 no . . . C(2) C(3) H(2) 119.969 no . . . C(4) C(3) H(2) 119.559 no . . . C(3) C(4) H(3) 119.493 no . . . C(5) C(4) H(3) 119.192 no . . . C(5) C(7) H(4) 109.014 no . . . C(5) C(7) H(5) 109.702 no . . . C(5) C(7) H(6) 109.786 no . . . H(4) C(7) H(5) 109.442 no . . . H(4) C(7) H(6) 109.442 no . . . H(5) C(7) H(6) 109.440 no . . . C(10) C(11) H(7) 119.797 no . . . C(12) C(11) H(7) 120.493 no . . . C(11) C(12) H(8) 119.683 no . . . C(13) C(12) H(8) 119.936 no . . . C(12) C(13) H(9) 120.075 no . . . C(14) C(13) H(9) 119.850 no . . . C(13) C(14) H(10) 119.979 no . . . C(15) C(14) H(10) 119.721 no . . . C(10) C(15) H(11) 119.657 no . . . C(14) C(15) H(11) 120.116 no . . . N(3) C(16) H(12) 109.314 no . . . N(3) C(16) H(13) 109.752 no . . . N(3) C(16) H(14) 109.442 no . . . H(12) C(16) H(13) 109.444 no . . . H(12) C(16) H(14) 109.433 no . . . H(13) C(16) H(14) 109.443 no . . . Ru(1) C(17) H(15) 128.657 no . . . C(22) C(17) H(15) 119.375 no . . . C(23) C(17) H(15) 118.746 no . . . Ru(1) C(18) H(16) 125.785 no . . . C(21) C(18) H(16) 119.187 no . . . C(23) C(18) H(16) 118.867 no . . . C(19) C(20) H(17) 109.155 no . . . C(19) C(20) H(18) 109.763 no . . . C(19) C(20) H(19) 109.579 no . . . H(17) C(20) H(18) 109.439 no . . . H(17) C(20) H(19) 109.444 no . . . H(18) C(20) H(19) 109.447 no . . . Ru(1) C(21) H(20) 132.111 no . . . C(18) C(21) H(20) 120.677 no . . . C(19) C(21) H(20) 119.952 no . . . Ru(1) C(22) H(21) 130.372 no . . . C(17) C(22) H(21) 120.495 no . . . C(19) C(22) H(21) 119.222 no . . . C(23) C(24) H(22) 107.707 no . . . C(25) C(24) H(22) 107.868 no . . . C(26) C(24) H(22) 106.203 no . . . C(24) C(25) H(23) 109.938 no . . . C(24) C(25) H(24) 109.776 no . . . C(24) C(25) H(25) 108.787 no . . . H(23) C(25) H(24) 109.441 no . . . H(23) C(25) H(25) 109.441 no . . . H(24) C(25) H(25) 109.441 no . . . C(24) C(26) H(26) 107.136 no . . . C(24) C(26) H(27) 110.655 no . . . C(24) C(26) H(28) 110.692 no . . . H(26) C(26) H(27) 109.442 no . . . H(26) C(26) H(28) 109.443 no . . . H(27) C(26) H(28) 109.433 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Ru(1) C(1) C(2) -93.9(3) no . . . . Cl(1) Ru(1) C(1) C(6) 84.95(18) no . . . . Cl(1) Ru(1) C(8) N(1) -88.84(17) no . . . . Cl(1) Ru(1) C(8) C(9) 87.1(3) no . . . . Cl(1) Ru(1) C(17) C(22) 41.16(16) no . . . . Cl(1) Ru(1) C(17) C(23) 173.98(7) no . . . . Cl(1) Ru(1) C(18) C(21) -23.7(3) no . . . . Cl(1) Ru(1) C(18) C(23) -154.95(7) no . . . . Cl(1) Ru(1) C(19) C(20) 9.8(2) no . . . . Cl(1) Ru(1) C(19) C(21) 124.36(10) no . . . . Cl(1) Ru(1) C(19) C(22) -103.76(11) no . . . . Cl(1) Ru(1) C(21) C(18) 165.86(7) no . . . . Cl(1) Ru(1) C(21) C(19) -61.06(11) no . . . . Cl(1) Ru(1) C(22) C(17) -148.37(9) no . . . . Cl(1) Ru(1) C(22) C(19) 78.92(11) no . . . . C(1) Ru(1) C(8) N(1) 0.19(17) no . . . . C(1) Ru(1) C(8) C(9) 176.1(3) no . . . . C(8) Ru(1) C(1) C(2) -179.4(3) no . . . . C(8) Ru(1) C(1) C(6) -0.60(18) no . . . . C(1) Ru(1) C(17) C(22) -157.53(15) no . . . . C(1) Ru(1) C(17) C(23) -24.7(3) no . . . . C(17) Ru(1) C(1) C(2) 100.8(3) no . . . . C(17) Ru(1) C(1) C(6) -80.4(3) no . . . . C(1) Ru(1) C(18) C(21) -109.91(14) no . . . . C(1) Ru(1) C(18) C(23) 118.82(18) no . . . . C(18) Ru(1) C(1) C(2) 51.2(3) no . . . . C(18) Ru(1) C(1) C(6) -130.0(2) no . . . . C(1) Ru(1) C(19) C(20) -77.6(3) no . . . . C(1) Ru(1) C(19) C(21) 36.91(19) no . . . . C(1) Ru(1) C(19) C(22) 168.80(12) no . . . . C(19) Ru(1) C(1) C(2) -5.5(3) no . . . . C(19) Ru(1) C(1) C(6) 173.33(15) no . . . . C(1) Ru(1) C(21) C(18) 73.82(13) no . . . . C(1) Ru(1) C(21) C(19) -153.11(13) no . . . . C(21) Ru(1) C(1) C(2) 15.5(3) no . . . . C(21) Ru(1) C(1) C(6) -165.66(19) no . . . . C(1) Ru(1) C(23) C(17) 164.60(15) no . . . . C(1) Ru(1) C(23) C(18) -66.37(19) no . . . . C(1) Ru(1) C(23) C(24) 50.3(3) no . . . . C(23) Ru(1) C(1) C(2) 85.3(3) no . . . . C(23) Ru(1) C(1) C(6) -95.9(2) no . . . . C(8) Ru(1) C(17) C(22) 128.17(14) no . . . . C(8) Ru(1) C(17) C(23) -99.01(16) no . . . . C(17) Ru(1) C(8) N(1) 143.37(19) no . . . . C(17) Ru(1) C(8) C(9) -40.7(3) no . . . . C(8) Ru(1) C(18) C(21) 176.41(11) no . . . . C(8) Ru(1) C(18) C(23) 45.1(2) no . . . . C(18) Ru(1) C(8) N(1) 79.75(19) no . . . . C(18) Ru(1) C(8) C(9) -104.3(3) no . . . . C(8) Ru(1) C(19) C(20) 90.6(3) no . . . . C(8) Ru(1) C(19) C(21) -154.87(16) no . . . . C(8) Ru(1) C(19) C(22) -23.0(3) no . . . . C(19) Ru(1) C(8) N(1) -170.93(16) no . . . . C(19) Ru(1) C(8) C(9) 5.0(4) no . . . . C(8) Ru(1) C(22) C(17) -59.84(14) no . . . . C(8) Ru(1) C(22) C(19) 167.44(12) no . . . . C(22) Ru(1) C(8) N(1) 174.32(16) no . . . . C(22) Ru(1) C(8) C(9) -9.7(4) no . . . . C(8) Ru(1) C(23) C(17) 85.25(17) no . . . . C(8) Ru(1) C(23) C(18) -145.72(16) no . . . . C(8) Ru(1) C(23) C(24) -29.0(3) no . . . . C(23) Ru(1) C(8) N(1) 105.80(19) no . . . . C(23) Ru(1) C(8) C(9) -78.2(3) no . . . . C(17) Ru(1) C(18) C(21) 100.27(18) no . . . . C(17) Ru(1) C(18) C(23) -31.01(16) no . . . . C(18) Ru(1) C(17) C(22) -101.69(17) no . . . . C(18) Ru(1) C(17) C(23) 31.12(16) no . . . . C(17) Ru(1) C(19) C(20) 142.2(3) no . . . . C(17) Ru(1) C(19) C(21) -103.32(15) no . . . . C(17) Ru(1) C(19) C(22) 28.57(12) no . . . . C(19) Ru(1) C(17) C(22) -28.47(12) no . . . . C(19) Ru(1) C(17) C(23) 104.35(16) no . . . . C(17) Ru(1) C(21) C(18) -67.91(14) no . . . . C(17) Ru(1) C(21) C(19) 65.16(14) no . . . . C(21) Ru(1) C(17) C(22) -64.04(15) no . . . . C(21) Ru(1) C(17) C(23) 68.78(16) no . . . . C(17) Ru(1) C(22) C(17) 0.00(12) no . . . . C(17) Ru(1) C(22) C(19) -132.7(2) no . . . . C(22) Ru(1) C(17) C(22) 0.00(12) no . . . . C(22) Ru(1) C(17) C(23) 132.8(3) no . . . . C(17) Ru(1) C(23) C(17) 0.00(17) no . . . . C(17) Ru(1) C(23) C(18) 129.0(4) no . . . . C(17) Ru(1) C(23) C(24) -114.3(4) no . . . . C(23) Ru(1) C(17) C(22) -132.8(3) no . . . . C(23) Ru(1) C(17) C(23) 0.00(17) no . . . . C(18) Ru(1) C(19) C(20) -143.5(3) no . . . . C(18) Ru(1) C(19) C(21) -28.97(11) no . . . . C(18) Ru(1) C(19) C(22) 102.92(14) no . . . . C(19) Ru(1) C(18) C(21) 27.80(11) no . . . . C(19) Ru(1) C(18) C(23) -103.48(16) no . . . . C(18) Ru(1) C(21) C(18) -0.00(12) no . . . . C(18) Ru(1) C(21) C(19) 133.1(2) no . . . . C(21) Ru(1) C(18) C(21) 0.00(12) no . . . . C(21) Ru(1) C(18) C(23) -131.3(3) no . . . . C(18) Ru(1) C(22) C(17) 67.03(13) no . . . . C(18) Ru(1) C(22) C(19) -65.68(14) no . . . . C(22) Ru(1) C(18) C(21) 63.87(14) no . . . . C(22) Ru(1) C(18) C(23) -67.41(16) no . . . . C(18) Ru(1) C(23) C(17) -129.0(4) no . . . . C(18) Ru(1) C(23) C(18) -0.00(18) no . . . . C(18) Ru(1) C(23) C(24) 116.7(4) no . . . . C(23) Ru(1) C(18) C(21) 131.3(3) no . . . . C(23) Ru(1) C(18) C(23) 0.00(19) no . . . . C(19) Ru(1) C(21) C(18) -133.1(2) no . . . . C(19) Ru(1) C(21) C(19) -0.00(12) no . . . . C(21) Ru(1) C(19) C(20) -114.5(3) no . . . . C(21) Ru(1) C(19) C(21) 0.00(12) no . . . . C(21) Ru(1) C(19) C(22) 131.9(3) no . . . . C(19) Ru(1) C(22) C(17) 132.7(3) no . . . . C(19) Ru(1) C(22) C(19) 0.00(13) no . . . . C(22) Ru(1) C(19) C(20) 113.6(3) no . . . . C(22) Ru(1) C(19) C(21) -131.9(3) no . . . . C(22) Ru(1) C(19) C(22) -0.00(14) no . . . . C(19) Ru(1) C(23) C(17) -64.04(15) no . . . . C(19) Ru(1) C(23) C(18) 64.98(16) no . . . . C(19) Ru(1) C(23) C(24) -178.3(3) no . . . . C(23) Ru(1) C(19) C(20) 179.2(3) no . . . . C(23) Ru(1) C(19) C(21) -66.30(13) no . . . . C(23) Ru(1) C(19) C(22) 65.59(13) no . . . . C(21) Ru(1) C(22) C(17) 104.01(15) no . . . . C(21) Ru(1) C(22) C(19) -28.70(13) no . . . . C(22) Ru(1) C(21) C(18) -104.00(14) no . . . . C(22) Ru(1) C(21) C(19) 29.08(12) no . . . . C(21) Ru(1) C(23) C(17) -99.44(19) no . . . . C(21) Ru(1) C(23) C(18) 29.59(15) no . . . . C(21) Ru(1) C(23) C(24) 146.3(3) no . . . . C(23) Ru(1) C(21) C(18) -29.89(12) no . . . . C(23) Ru(1) C(21) C(19) 103.19(15) no . . . . C(22) Ru(1) C(23) C(17) -28.23(14) no . . . . C(22) Ru(1) C(23) C(18) 100.80(19) no . . . . C(22) Ru(1) C(23) C(24) -142.5(3) no . . . . C(23) Ru(1) C(22) C(17) 29.12(12) no . . . . C(23) Ru(1) C(22) C(19) -103.60(14) no . . . . C(29) Cl(4) C(30) C(28) 11.3(17) no . . . . C(29) Cl(4) C(30) C(29) 0.0(13) no . . . . C(30) Cl(4) C(29) C(27) -88(5) no . . . . C(30) Cl(4) C(29) C(28) -10.8(14) no . . . . C(30) Cl(4) C(29) C(30) 0.0(10) no . . . . N(2) N(1) C(6) C(1) -177.6(3) no . . . . N(2) N(1) C(6) C(5) 1.9(5) no . . . . C(6) N(1) N(2) N(3) 177.1(3) no . . . . N(2) N(1) C(8) Ru(1) 177.52(19) no . . . . N(2) N(1) C(8) C(9) 0.2(3) no . . . . C(8) N(1) N(2) N(3) 0.2(3) no . . . . C(6) N(1) C(8) Ru(1) 0.2(4) no . . . . C(6) N(1) C(8) C(9) -177.1(3) no . . . . C(8) N(1) C(6) C(1) -0.7(4) no . . . . C(8) N(1) C(6) C(5) 178.8(3) no . . . . N(1) N(2) N(3) C(9) -0.4(3) no . . . . N(1) N(2) N(3) C(16) -175.0(2) no . . . . N(2) N(3) C(9) C(8) 0.5(4) no . . . . N(2) N(3) C(9) C(10) -176.6(3) no . . . . C(16) N(3) C(9) C(8) 174.3(3) no . . . . C(16) N(3) C(9) C(10) -2.8(5) no . . . . Ru(1) C(1) C(2) C(3) 178.19(18) no . . . . Ru(1) C(1) C(6) N(1) 0.9(3) no . . . . Ru(1) C(1) C(6) C(5) -178.59(19) no . . . . C(2) C(1) C(6) N(1) 179.8(3) no . . . . C(2) C(1) C(6) C(5) 0.4(5) no . . . . C(6) C(1) C(2) C(3) -0.6(5) no . . . . C(1) C(2) C(3) C(4) 0.1(5) no . . . . C(2) C(3) C(4) C(5) 0.8(5) no . . . . C(3) C(4) C(5) C(6) -1.0(5) no . . . . C(3) C(4) C(5) C(7) 179.3(3) no . . . . C(4) C(5) C(6) N(1) -178.9(3) no . . . . C(4) C(5) C(6) C(1) 0.5(5) no . . . . C(7) C(5) C(6) N(1) 0.7(5) no . . . . C(7) C(5) C(6) C(1) -179.9(3) no . . . . Ru(1) C(8) C(9) N(3) -176.7(3) no . . . . Ru(1) C(8) C(9) C(10) 0.3(5) no . . . . N(1) C(8) C(9) N(3) -0.4(3) no . . . . N(1) C(8) C(9) C(10) 176.5(3) no . . . . N(3) C(9) C(10) C(11) -47.6(4) no . . . . N(3) C(9) C(10) C(15) 134.7(3) no . . . . C(8) C(9) C(10) C(11) 136.0(3) no . . . . C(8) C(9) C(10) C(15) -41.7(4) no . . . . C(9) C(10) C(11) C(12) -178.94(18) no . . . . C(9) C(10) C(15) C(14) 178.85(18) no . . . . C(11) C(10) C(15) C(14) 1.0(4) no . . . . C(15) C(10) C(11) C(12) -1.2(4) no . . . . C(10) C(11) C(12) C(13) 1.1(4) no . . . . C(11) C(12) C(13) C(14) -0.8(4) no . . . . C(12) C(13) C(14) C(15) 0.6(4) no . . . . C(13) C(14) C(15) C(10) -0.7(4) no . . . . Ru(1) C(17) C(22) Ru(1) 0.0 no . . . . Ru(1) C(17) C(22) C(19) 54.52(18) no . . . . Ru(1) C(17) C(23) Ru(1) 0.0 no . . . . Ru(1) C(17) C(23) C(18) -55.35(16) no . . . . Ru(1) C(17) C(23) C(24) 127.3(3) no . . . . C(22) C(17) C(23) Ru(1) 56.3(3) no . . . . C(22) C(17) C(23) C(18) 0.9(4) no . . . . C(22) C(17) C(23) C(24) -176.4(2) no . . . . C(23) C(17) C(22) Ru(1) -54.6(3) no . . . . C(23) C(17) C(22) C(19) -0.0(4) no . . . . Ru(1) C(18) C(21) Ru(1) -0.0 no . . . . Ru(1) C(18) C(21) C(19) -53.35(18) no . . . . Ru(1) C(18) C(23) Ru(1) -0.0 no . . . . Ru(1) C(18) C(23) C(17) 56.08(17) no . . . . Ru(1) C(18) C(23) C(24) -126.6(3) no . . . . C(21) C(18) C(23) Ru(1) -59.0(2) no . . . . C(21) C(18) C(23) C(17) -2.9(4) no . . . . C(21) C(18) C(23) C(24) 174.4(2) no . . . . C(23) C(18) C(21) Ru(1) 57.3(2) no . . . . C(23) C(18) C(21) C(19) 4.0(4) no . . . . Ru(1) C(19) C(21) Ru(1) 0.0 no . . . . Ru(1) C(19) C(21) C(18) 50.58(18) no . . . . Ru(1) C(19) C(22) Ru(1) 0.0 no . . . . Ru(1) C(19) C(22) C(17) -52.70(19) no . . . . C(20) C(19) C(21) Ru(1) 124.3(3) no . . . . C(20) C(19) C(21) C(18) 174.9(2) no . . . . C(20) C(19) C(22) Ru(1) -124.1(3) no . . . . C(20) C(19) C(22) C(17) -176.8(2) no . . . . C(21) C(19) C(22) Ru(1) 53.8(3) no . . . . C(21) C(19) C(22) C(17) 1.1(4) no . . . . C(22) C(19) C(21) Ru(1) -53.5(3) no . . . . C(22) C(19) C(21) C(18) -2.9(4) no . . . . Ru(1) C(23) C(24) C(25) -56.8(4) no . . . . Ru(1) C(23) C(24) C(26) 177.90(18) no . . . . C(17) C(23) C(24) C(25) -148.1(3) no . . . . C(17) C(23) C(24) C(26) 86.6(3) no . . . . C(18) C(23) C(24) C(25) 34.7(4) no . . . . C(18) C(23) C(24) C(26) -90.6(3) no . . . . Cl(2) C(27) C(28) Cl(3) 60.4(12) no . . . . Cl(2) C(27) C(28) C(29) -83.5(10) no . . . . Cl(2) C(27) C(28) C(30) -112.8(10) no . . . . Cl(2) C(27) C(29) Cl(4) -146(5) no . . . . Cl(2) C(27) C(29) C(28) 121.0(9) no . . . . Cl(2) C(27) C(29) C(30) 147.0(14) no . . . . C(28) C(27) C(29) Cl(4) 93(5) no . . . . C(28) C(27) C(29) C(28) 0.0(5) no . . . . C(28) C(27) C(29) C(30) 26.0(12) no . . . . C(29) C(27) C(28) Cl(3) 143.9(16) no . . . . C(29) C(27) C(28) C(29) -0.0(15) no . . . . C(29) C(27) C(28) C(30) -29.3(17) no . . . . Cl(3) C(28) C(29) Cl(4) 167.9(9) no . . . . Cl(3) C(28) C(29) C(27) -51.5(18) no . . . . Cl(3) C(28) C(29) C(30) 157.1(12) no . . . . Cl(3) C(28) C(30) Cl(4) -152(3) no . . . . Cl(3) C(28) C(30) C(29) -140(3) no . . . . C(27) C(28) C(29) Cl(4) -141(3) no . . . . C(27) C(28) C(29) C(27) 0.0(5) no . . . . C(27) C(28) C(29) C(30) -151.5(15) no . . . . C(27) C(28) C(30) Cl(4) 13(3) no . . . . C(27) C(28) C(30) C(29) 24.7(11) no . . . . C(29) C(28) C(30) Cl(4) -11.9(17) no . . . . C(29) C(28) C(30) C(29) -0.0(12) no . . . . C(30) C(28) C(29) Cl(4) 10.8(14) no . . . . C(30) C(28) C(29) C(27) 151.5(16) no . . . . C(30) C(28) C(29) C(30) 0.0(9) no . . . . Cl(4) C(29) C(30) Cl(4) 0.0(3) no . . . . Cl(4) C(29) C(30) C(28) -167.8(17) no . . . . C(27) C(29) C(30) Cl(4) 139(2) no . . . . C(27) C(29) C(30) C(28) -28.9(15) no . . . . C(28) C(29) C(30) Cl(4) 167.8(17) no . . . . C(28) C(29) C(30) C(28) -0.0(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) C(20) 3.490(4) no . . Cl(2) Cl(3) 2.943(7) no . . N(1) C(2) 3.600(4) no . . N(1) C(7) 3.053(5) no . . N(1) C(16) 3.469(4) no . . N(2) C(5) 3.028(4) no . . N(2) C(7) 2.895(5) no . . N(3) C(6) 3.473(4) no . . N(3) C(11) 3.143(4) no . . C(1) C(4) 2.816(5) no . . C(2) C(5) 2.805(6) no . . C(2) C(18) 3.356(4) no . . C(2) C(21) 3.567(5) no . . C(3) C(6) 2.727(4) no . . C(6) C(9) 3.508(4) no . . C(8) C(15) 3.115(5) no . . C(10) C(13) 2.776(5) no . . C(10) C(16) 3.140(6) no . . C(11) C(14) 2.769(8) no . . C(11) C(16) 3.262(5) no . . C(12) C(15) 2.764(5) no . . C(15) C(17) 3.488(4) no . . C(15) C(22) 3.467(4) no . . C(17) C(26) 3.274(7) no . . C(18) C(25) 3.010(8) no . . C(18) C(26) 3.341(6) no . . Cl(2) Cl(2) 3.338(8) no . 2_655 Cl(3) Cl(3) 2.997(6) no . 3_676 Cl(4) Cl(4) 2.616(11) no . 2_655 Cl(4) C(29) 3.39(5) no . 2_655 N(2) C(3) 3.264(4) no . 6_656 N(2) C(4) 3.592(5) no . 6_656 N(2) C(26) 3.593(8) no . 3_666 N(3) C(3) 3.452(4) no . 6_656 N(3) C(4) 3.350(5) no . 6_656 C(2) C(12) 3.594(4) no . 1_545 C(2) C(20) 3.462(7) no . 7_656 C(3) N(2) 3.264(4) no . 6_646 C(3) N(3) 3.452(4) no . 6_646 C(4) N(2) 3.592(5) no . 6_646 C(4) N(3) 3.350(5) no . 6_646 C(4) C(9) 3.529(4) no . 6_646 C(7) C(15) 3.446(4) no . 6_646 C(9) C(4) 3.529(4) no . 6_656 C(12) C(2) 3.594(4) no . 1_565 C(15) C(7) 3.446(4) no . 6_656 C(20) C(2) 3.462(7) no . 7_656 C(26) N(2) 3.593(8) no . 3_666 C(29) Cl(4) 3.39(5) no . 2_655 C(29) C(29) 3.58(7) no . 2_655 Ru(1) H(1) 3.1905 no . . Ru(1) H(11) 3.2669 no . . Ru(1) H(17) 3.4780 no . . Ru(1) H(22) 3.5666 no . . Ru(1) H(23) 3.4314 no . . Cl(1) H(11) 2.9678 no . . Cl(1) H(17) 2.9490 no . . N(1) H(4) 3.0627 no . . N(1) H(6) 2.9787 no . . N(1) H(23) 3.1913 no . . N(2) H(4) 2.7257 no . . N(2) H(6) 2.5801 no . . N(2) H(12) 2.5153 no . . N(2) H(13) 3.1555 no . . N(2) H(14) 2.7411 no . . N(3) H(7) 2.9641 no . . C(1) H(2) 3.2556 no . . C(1) H(16) 3.0038 no . . C(1) H(23) 2.9760 no . . C(2) H(3) 3.2320 no . . C(2) H(16) 3.0811 no . . C(2) H(20) 3.5018 no . . C(4) H(1) 3.2294 no . . C(4) H(4) 3.0985 no . . C(4) H(5) 2.5463 no . . C(4) H(6) 3.1427 no . . C(5) H(2) 3.2502 no . . C(6) H(1) 3.2136 no . . C(6) H(3) 3.2160 no . . C(6) H(4) 2.8301 no . . C(6) H(5) 3.3291 no . . C(6) H(6) 2.7982 no . . C(6) H(23) 3.0380 no . . C(7) H(3) 2.6470 no . . C(8) H(11) 2.8806 no . . C(8) H(15) 3.2031 no . . C(8) H(22) 3.3606 no . . C(8) H(23) 3.3137 no . . C(9) H(7) 2.6856 no . . C(9) H(11) 2.5911 no . . C(9) H(12) 3.2087 no . . C(9) H(13) 2.6755 no . . C(9) H(14) 3.0983 no . . C(9) H(15) 3.3862 no . . C(10) H(8) 3.2455 no . . C(10) H(10) 3.2405 no . . C(10) H(13) 2.7725 no . . C(10) H(15) 3.0900 no . . C(11) H(9) 3.2387 no . . C(11) H(11) 3.2433 no . . C(11) H(13) 2.7156 no . . C(11) H(14) 3.4841 no . . C(12) H(10) 3.2247 no . . C(13) H(7) 3.2404 no . . C(13) H(11) 3.2305 no . . C(14) H(8) 3.2239 no . . C(14) H(21) 3.3901 no . . C(15) H(7) 3.2430 no . . C(15) H(9) 3.2305 no . . C(15) H(15) 3.1083 no . . C(15) H(21) 3.0766 no . . C(16) H(7) 2.8891 no . . C(17) H(11) 3.3904 no . . C(17) H(16) 3.2477 no . . C(17) H(22) 2.5869 no . . C(17) H(28) 3.0352 no . . C(18) H(1) 3.0689 no . . C(18) H(15) 3.2461 no . . C(18) H(22) 3.3001 no . . C(18) H(23) 3.0471 no . . C(18) H(25) 2.8418 no . . C(18) H(26) 3.0945 no . . C(19) H(15) 3.2769 no . . C(19) H(16) 3.2736 no . . C(20) H(20) 2.6761 no . . C(20) H(21) 2.6719 no . . C(21) H(1) 3.0407 no . . C(21) H(17) 3.1718 no . . C(21) H(18) 2.5616 no . . C(21) H(19) 3.0785 no . . C(21) H(21) 3.2696 no . . C(22) H(11) 3.1024 no . . C(22) H(17) 2.6906 no . . C(22) H(18) 3.3063 no . . C(22) H(19) 2.8350 no . . C(22) H(20) 3.2760 no . . C(23) H(20) 3.3094 no . . C(23) H(21) 3.2914 no . . C(23) H(23) 2.7028 no . . C(23) H(24) 3.3557 no . . C(23) H(25) 2.7844 no . . C(23) H(26) 2.6297 no . . C(23) H(27) 3.3121 no . . C(23) H(28) 2.6483 no . . C(24) H(15) 2.6640 no . . C(24) H(16) 2.7148 no . . C(25) H(16) 2.7110 no . . C(25) H(26) 2.7088 no . . C(25) H(27) 2.6711 no . . C(25) H(28) 3.3389 no . . C(26) H(15) 3.3037 no . . C(26) H(16) 3.4302 no . . C(26) H(23) 3.3383 no . . C(26) H(24) 2.7195 no . . C(26) H(25) 2.6606 no . . H(1) H(2) 2.3012 no . . H(1) H(16) 2.7792 no . . H(1) H(20) 2.7809 no . . H(2) H(3) 2.2949 no . . H(3) H(4) 3.2628 no . . H(3) H(5) 2.3288 no . . H(3) H(6) 3.3235 no . . H(7) H(8) 2.3188 no . . H(7) H(13) 2.4682 no . . H(7) H(14) 2.8713 no . . H(8) H(9) 2.3100 no . . H(9) H(10) 2.3016 no . . H(10) H(11) 2.3121 no . . H(10) H(21) 3.2936 no . . H(11) H(15) 3.2619 no . . H(11) H(21) 2.7476 no . . H(15) H(21) 2.3232 no . . H(15) H(22) 2.3930 no . . H(15) H(28) 2.9211 no . . H(16) H(20) 2.3523 no . . H(16) H(22) 3.5703 no . . H(16) H(23) 2.7789 no . . H(16) H(25) 2.2902 no . . H(16) H(26) 3.0356 no . . H(17) H(20) 3.4073 no . . H(17) H(21) 2.6038 no . . H(18) H(20) 2.3776 no . . H(18) H(21) 3.5770 no . . H(19) H(20) 3.2233 no . . H(19) H(21) 2.8162 no . . H(22) H(23) 2.3657 no . . H(22) H(24) 2.2864 no . . H(22) H(25) 2.8042 no . . H(22) H(26) 2.7945 no . . H(22) H(27) 2.3523 no . . H(22) H(28) 2.3217 no . . H(23) H(26) 3.5567 no . . H(23) H(27) 3.5679 no . . H(24) H(26) 3.0473 no . . H(24) H(27) 2.5308 no . . H(24) H(28) 3.5706 no . . H(25) H(26) 2.5081 no . . H(25) H(27) 2.8762 no . . H(25) H(28) 3.5559 no . . Cl(1) H(3) 2.8792 no . 6_656 Cl(1) H(9) 3.2965 no . 7_666 Cl(1) H(10) 3.2212 no . 7_666 Cl(1) H(12) 3.0545 no . 6_646 Cl(1) H(18) 2.9373 no . 7_656 Cl(1) H(20) 3.4278 no . 7_656 Cl(2) H(8) 3.3893 no . . Cl(2) H(9) 3.3542 no . 2_655 Cl(2) H(14) 3.3916 no . 3_676 Cl(2) H(16) 3.4445 no . 1_565 Cl(2) H(20) 3.5850 no . 2_665 Cl(2) H(25) 3.5529 no . 1_565 Cl(2) H(26) 3.1852 no . 1_565 Cl(3) H(7) 3.3619 no . . Cl(3) H(7) 3.0412 no . 3_676 Cl(3) H(8) 3.0458 no . . Cl(3) H(14) 3.4564 no . 3_676 Cl(3) H(25) 3.4510 no . 1_565 Cl(4) H(4) 3.2782 no . 3_666 Cl(4) H(15) 3.3162 no . . Cl(4) H(15) 3.2239 no . 2_655 Cl(4) H(21) 3.4894 no . 2_655 Cl(4) H(28) 2.9855 no . . N(1) H(2) 3.3636 no . 6_656 N(1) H(3) 3.5675 no . 6_656 N(1) H(27) 3.4022 no . 3_666 N(2) H(2) 3.0819 no . 6_656 N(2) H(19) 2.8494 no . 4_565 N(2) H(24) 3.5488 no . 3_666 N(2) H(27) 2.6412 no . 3_666 N(3) H(2) 3.5961 no . 6_656 N(3) H(3) 3.4277 no . 6_656 N(3) H(19) 3.4711 no . 4_565 N(3) H(24) 3.2840 no . 3_666 N(3) H(27) 3.1427 no . 3_666 C(1) H(12) 2.9964 no . 6_646 C(1) H(18) 3.5482 no . 7_656 C(2) H(8) 3.3561 no . 1_545 C(2) H(12) 2.9064 no . 6_646 C(2) H(17) 3.4221 no . 7_656 C(2) H(18) 3.2159 no . 7_656 C(2) H(19) 3.1764 no . 7_656 C(3) H(6) 3.5299 no . 6_646 C(3) H(12) 3.0827 no . 6_646 C(3) H(13) 3.3483 no . 1_545 C(3) H(19) 3.5956 no . 7_656 C(4) H(12) 3.3240 no . 6_646 C(5) H(12) 3.4277 no . 6_646 C(5) H(13) 3.3931 no . 6_646 C(6) H(12) 3.2237 no . 6_646 C(6) H(13) 3.4663 no . 6_646 C(7) H(11) 3.3764 no . 6_646 C(7) H(17) 3.5726 no . 4_565 C(7) H(19) 3.1363 no . 4_565 C(7) H(21) 2.9703 no . 4_565 C(7) H(27) 3.4963 no . 3_666 C(8) H(3) 3.3949 no . 6_656 C(9) H(3) 3.2772 no . 6_656 C(9) H(24) 3.4438 no . 3_666 C(10) H(5) 3.5266 no . 6_656 C(10) H(6) 3.5461 no . 6_656 C(11) H(2) 3.3212 no . 1_565 C(12) H(1) 2.9833 no . 1_565 C(12) H(2) 3.4013 no . 1_565 C(12) H(16) 3.5936 no . 1_565 C(13) H(1) 3.1226 no . 1_565 C(13) H(17) 3.0791 no . 7_666 C(13) H(20) 3.3433 no . 1_565 C(14) H(5) 3.2964 no . 6_656 C(14) H(6) 3.4022 no . 6_656 C(14) H(10) 3.4647 no . 7_666 C(14) H(11) 3.5095 no . 7_666 C(14) H(17) 3.1800 no . 7_666 C(15) H(5) 2.8494 no . 6_656 C(15) H(6) 3.2418 no . 6_656 C(15) H(10) 3.3021 no . 7_666 C(16) H(2) 3.4354 no . 1_565 C(16) H(19) 3.1697 no . 4_565 C(16) H(27) 3.4425 no . 3_666 C(17) H(28) 3.1920 no . 2_655 C(19) H(18) 3.5351 no . 7_656 C(19) H(26) 3.4603 no . 2_655 C(19) H(28) 3.5066 no . 2_655 C(20) H(1) 2.9160 no . 7_656 C(20) H(4) 3.5563 no . 4_564 C(20) H(6) 3.1145 no . 4_564 C(20) H(12) 3.1814 no . 4_564 C(20) H(18) 3.2704 no . 7_656 C(20) H(20) 3.4223 no . 7_656 C(21) H(9) 3.3827 no . 1_545 C(21) H(18) 3.3112 no . 7_656 C(21) H(26) 3.5416 no . 2_655 C(22) H(4) 3.2247 no . 4_564 C(22) H(28) 3.0597 no . 2_655 C(24) H(24) 3.5260 no . 3_666 C(25) H(22) 3.4313 no . 3_666 C(25) H(24) 3.5032 no . 3_666 C(26) H(4) 3.2842 no . 3_666 C(26) H(14) 3.4304 no . 3_666 C(27) H(3) 3.2608 no . 3_666 C(27) H(9) 3.3283 no . 2_655 C(28) H(3) 3.5455 no . 3_666 C(28) H(7) 3.5184 no . . C(28) H(8) 3.3107 no . . C(29) H(8) 3.5096 no . . C(29) H(9) 3.5878 no . 2_655 C(30) H(4) 3.1321 no . 3_666 C(30) H(15) 3.2879 no . . C(30) H(22) 3.1685 no . . C(30) H(28) 3.2009 no . . H(1) C(12) 2.9833 no . 1_545 H(1) C(13) 3.1226 no . 1_545 H(1) C(20) 2.9160 no . 7_656 H(1) H(6) 3.5801 no . 6_646 H(1) H(8) 2.8393 no . 1_545 H(1) H(9) 3.0723 no . 1_545 H(1) H(12) 3.2970 no . 6_646 H(1) H(17) 2.6854 no . 7_656 H(1) H(18) 2.7410 no . 7_656 H(1) H(19) 2.8217 no . 7_656 H(2) N(1) 3.3636 no . 6_646 H(2) N(2) 3.0819 no . 6_646 H(2) N(3) 3.5961 no . 6_646 H(2) C(11) 3.3212 no . 1_545 H(2) C(12) 3.4013 no . 1_545 H(2) C(16) 3.4354 no . 1_545 H(2) H(6) 2.8819 no . 6_646 H(2) H(7) 3.3827 no . 1_545 H(2) H(8) 3.5149 no . 1_545 H(2) H(12) 3.5514 no . 6_646 H(2) H(13) 2.5085 no . 1_545 H(2) H(19) 3.5640 no . 7_656 H(3) Cl(1) 2.8792 no . 6_646 H(3) N(1) 3.5675 no . 6_646 H(3) N(3) 3.4277 no . 6_646 H(3) C(8) 3.3949 no . 6_646 H(3) C(9) 3.2772 no . 6_646 H(3) C(27) 3.2608 no . 3_666 H(3) C(28) 3.5455 no . 3_666 H(3) H(11) 3.1289 no . 6_646 H(4) Cl(4) 3.2782 no . 3_666 H(4) C(20) 3.5563 no . 4_565 H(4) C(22) 3.2247 no . 4_565 H(4) C(26) 3.2842 no . 3_666 H(4) C(30) 3.1321 no . 3_666 H(4) H(19) 2.9386 no . 4_565 H(4) H(21) 2.5774 no . 4_565 H(4) H(27) 2.6373 no . 3_666 H(4) H(28) 3.0633 no . 3_666 H(5) C(10) 3.5266 no . 6_646 H(5) C(14) 3.2964 no . 6_646 H(5) C(15) 2.8494 no . 6_646 H(5) H(10) 2.9398 no . 4_565 H(5) H(10) 3.3775 no . 6_646 H(5) H(11) 2.6010 no . 6_646 H(5) H(21) 2.7791 no . 4_565 H(6) C(3) 3.5299 no . 6_656 H(6) C(10) 3.5461 no . 6_646 H(6) C(14) 3.4022 no . 6_646 H(6) C(15) 3.2418 no . 6_646 H(6) C(20) 3.1145 no . 4_565 H(6) H(1) 3.5801 no . 6_656 H(6) H(2) 2.8819 no . 6_656 H(6) H(11) 3.4336 no . 6_646 H(6) H(13) 3.5292 no . 6_646 H(6) H(17) 2.9176 no . 4_565 H(6) H(19) 2.5025 no . 4_565 H(6) H(21) 3.0691 no . 4_565 H(7) Cl(3) 3.3619 no . . H(7) Cl(3) 3.0412 no . 3_676 H(7) C(28) 3.5184 no . . H(7) H(2) 3.3827 no . 1_565 H(7) H(24) 3.2602 no . 3_666 H(7) H(25) 3.4108 no . 3_666 H(8) Cl(2) 3.3893 no . . H(8) Cl(3) 3.0458 no . . H(8) C(2) 3.3561 no . 1_565 H(8) C(28) 3.3107 no . . H(8) C(29) 3.5096 no . . H(8) H(1) 2.8393 no . 1_565 H(8) H(2) 3.5149 no . 1_565 H(8) H(16) 2.8469 no . 1_565 H(9) Cl(1) 3.2965 no . 7_666 H(9) Cl(2) 3.3542 no . 2_655 H(9) C(21) 3.3827 no . 1_565 H(9) C(27) 3.3283 no . 2_655 H(9) C(29) 3.5878 no . 2_655 H(9) H(1) 3.0723 no . 1_565 H(9) H(16) 3.4455 no . 1_565 H(9) H(17) 2.8808 no . 7_666 H(9) H(20) 2.5551 no . 1_565 H(10) Cl(1) 3.2212 no . 7_666 H(10) C(14) 3.4647 no . 7_666 H(10) C(15) 3.3021 no . 7_666 H(10) H(5) 2.9398 no . 4_564 H(10) H(5) 3.3775 no . 6_656 H(10) H(10) 2.9406 no . 7_666 H(10) H(11) 2.6120 no . 7_666 H(10) H(17) 3.0729 no . 7_666 H(10) H(21) 3.4724 no . 7_666 H(11) C(7) 3.3764 no . 6_656 H(11) C(14) 3.5095 no . 7_666 H(11) H(3) 3.1289 no . 6_656 H(11) H(5) 2.6010 no . 6_656 H(11) H(6) 3.4336 no . 6_656 H(11) H(10) 2.6120 no . 7_666 H(12) Cl(1) 3.0545 no . 6_656 H(12) C(1) 2.9964 no . 6_656 H(12) C(2) 2.9064 no . 6_656 H(12) C(3) 3.0827 no . 6_656 H(12) C(4) 3.3240 no . 6_656 H(12) C(5) 3.4277 no . 6_656 H(12) C(6) 3.2237 no . 6_656 H(12) C(20) 3.1814 no . 4_565 H(12) H(1) 3.2970 no . 6_656 H(12) H(2) 3.5514 no . 6_656 H(12) H(18) 2.9827 no . 4_565 H(12) H(19) 2.5273 no . 4_565 H(13) C(3) 3.3483 no . 1_565 H(13) C(5) 3.3931 no . 6_656 H(13) C(6) 3.4663 no . 6_656 H(13) H(2) 2.5085 no . 1_565 H(13) H(6) 3.5292 no . 6_656 H(14) Cl(2) 3.3916 no . 3_676 H(14) Cl(3) 3.4564 no . 3_676 H(14) C(26) 3.4304 no . 3_666 H(14) H(19) 3.2141 no . 4_565 H(14) H(24) 3.3312 no . 3_666 H(14) H(25) 3.1783 no . 3_666 H(14) H(26) 3.0694 no . 3_666 H(14) H(27) 2.9446 no . 3_666 H(15) Cl(4) 3.3162 no . . H(15) Cl(4) 3.2239 no . 2_655 H(15) C(30) 3.2879 no . . H(15) H(28) 3.4195 no . 2_655 H(16) Cl(2) 3.4445 no . 1_545 H(16) C(12) 3.5936 no . 1_545 H(16) H(8) 2.8469 no . 1_545 H(16) H(9) 3.4455 no . 1_545 H(17) C(2) 3.4221 no . 7_656 H(17) C(7) 3.5726 no . 4_564 H(17) C(13) 3.0791 no . 7_666 H(17) C(14) 3.1800 no . 7_666 H(17) H(1) 2.6854 no . 7_656 H(17) H(6) 2.9176 no . 4_564 H(17) H(9) 2.8808 no . 7_666 H(17) H(10) 3.0729 no . 7_666 H(17) H(18) 3.3127 no . 7_656 H(17) H(20) 3.0129 no . 7_656 H(18) Cl(1) 2.9373 no . 7_656 H(18) C(1) 3.5482 no . 7_656 H(18) C(2) 3.2159 no . 7_656 H(18) C(19) 3.5351 no . 7_656 H(18) C(20) 3.2704 no . 7_656 H(18) C(21) 3.3112 no . 7_656 H(18) H(1) 2.7410 no . 7_656 H(18) H(12) 2.9827 no . 4_564 H(18) H(17) 3.3127 no . 7_656 H(18) H(18) 2.6465 no . 7_656 H(18) H(20) 2.9338 no . 7_656 H(19) N(2) 2.8494 no . 4_564 H(19) N(3) 3.4711 no . 4_564 H(19) C(2) 3.1764 no . 7_656 H(19) C(3) 3.5956 no . 7_656 H(19) C(7) 3.1363 no . 4_564 H(19) C(16) 3.1697 no . 4_564 H(19) H(1) 2.8217 no . 7_656 H(19) H(2) 3.5640 no . 7_656 H(19) H(4) 2.9386 no . 4_564 H(19) H(6) 2.5025 no . 4_564 H(19) H(12) 2.5273 no . 4_564 H(19) H(14) 3.2141 no . 4_564 H(19) H(27) 3.2058 no . 2_655 H(20) Cl(1) 3.4278 no . 7_656 H(20) Cl(2) 3.5850 no . 2_645 H(20) C(13) 3.3433 no . 1_545 H(20) C(20) 3.4223 no . 7_656 H(20) H(9) 2.5551 no . 1_545 H(20) H(17) 3.0129 no . 7_656 H(20) H(18) 2.9338 no . 7_656 H(21) Cl(4) 3.4894 no . 2_655 H(21) C(7) 2.9703 no . 4_564 H(21) H(4) 2.5774 no . 4_564 H(21) H(5) 2.7791 no . 4_564 H(21) H(6) 3.0691 no . 4_564 H(21) H(10) 3.4724 no . 7_666 H(21) H(28) 3.2216 no . 2_655 H(22) C(25) 3.4313 no . 3_666 H(22) C(30) 3.1685 no . . H(22) H(23) 3.2835 no . 3_666 H(22) H(24) 2.7343 no . 3_666 H(23) H(22) 3.2835 no . 3_666 H(23) H(24) 3.3467 no . 3_666 H(24) N(2) 3.5488 no . 3_666 H(24) N(3) 3.2840 no . 3_666 H(24) C(9) 3.4438 no . 3_666 H(24) C(24) 3.5260 no . 3_666 H(24) C(25) 3.5032 no . 3_666 H(24) H(7) 3.2602 no . 3_666 H(24) H(14) 3.3312 no . 3_666 H(24) H(22) 2.7343 no . 3_666 H(24) H(23) 3.3467 no . 3_666 H(24) H(24) 3.1596 no . 3_666 H(25) Cl(2) 3.5529 no . 1_545 H(25) Cl(3) 3.4510 no . 1_545 H(25) H(7) 3.4108 no . 3_666 H(25) H(14) 3.1783 no . 3_666 H(26) Cl(2) 3.1852 no . 1_545 H(26) C(19) 3.4603 no . 2_655 H(26) C(21) 3.5416 no . 2_655 H(26) H(14) 3.0694 no . 3_666 H(27) N(1) 3.4022 no . 3_666 H(27) N(2) 2.6412 no . 3_666 H(27) N(3) 3.1427 no . 3_666 H(27) C(7) 3.4963 no . 3_666 H(27) C(16) 3.4425 no . 3_666 H(27) H(4) 2.6373 no . 3_666 H(27) H(14) 2.9446 no . 3_666 H(27) H(19) 3.2058 no . 2_655 H(28) Cl(4) 2.9855 no . . H(28) C(17) 3.1920 no . 2_655 H(28) C(19) 3.5066 no . 2_655 H(28) C(22) 3.0597 no . 2_655 H(28) C(30) 3.2009 no . . H(28) H(4) 3.0633 no . 3_666 H(28) H(15) 3.4195 no . 2_655 H(28) H(21) 3.2216 no . 2_655 H(28) H(28) 3.4539 no . 2_655 data_tomo-cymeneRuXyl2 _database_code_depnum_ccdc_archive 'CCDC 901768' #TrackingRef 'C29H35Cl6N3Ru(3c).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C29 H35 Cl6 N3 Ru' _chemical_formula_moiety 'C29 H35 Cl6 N3 Ru' _chemical_formula_weight 739.40 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 22.430(5) _cell_length_b 13.091(3) _cell_length_c 23.693(5) _cell_angle_alpha 90.0000 _cell_angle_beta 112.035(3) _cell_angle_gamma 90.0000 _cell_volume 6449(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 15870 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3008.00 _exptl_absorpt_coefficient_mu 1.007 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.800 _exptl_absorpt_correction_T_max 0.904 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 48952 _diffrn_reflns_av_R_equivalents 0.0613 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14715 _reflns_number_gt 11198 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.2052 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 14715 _refine_ls_number_parameters 643 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0801P)^2^+58.6955P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 4.410 _refine_diff_density_min -2.610 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.25034(2) 0.12336(3) 0.32419(2) 0.01443(12) Uani 1.0 4 d . . . Ru2 Ru 0.17182(2) -0.08404(4) 0.54177(2) 0.01584(12) Uani 1.0 4 d . . . Cl1 Cl 0.27052(7) -0.03563(10) 0.28170(6) 0.0188(3) Uani 1.0 4 d . . . Cl2 Cl 0.14778(7) 0.05383(11) 0.31643(6) 0.0187(3) Uani 1.0 4 d . . . Cl3 Cl 0.20582(8) -0.23030(12) 0.61102(7) 0.0261(4) Uani 1.0 4 d . . . Cl4 Cl 0.26919(7) -0.10585(12) 0.52332(6) 0.0215(3) Uani 1.0 4 d . . . Cl5 Cl -0.00194(16) -0.3723(3) 0.57133(14) 0.0758(8) Uiso 1.0 4 d . . . Cl6 Cl 0.0572(3) -0.4073(4) 0.7001(3) 0.1214(15) Uiso 1.0 4 d . . . Cl7 Cl 0.14970(16) -0.5738(3) 0.55090(15) 0.0789(9) Uiso 1.0 4 d . . . Cl8 Cl 0.2377(2) -0.5630(4) 0.67528(18) 0.1024(12) Uiso 1.0 4 d . . . Cl9 Cl 0.34042(12) -0.41102(18) 0.53703(11) 0.0513(6) Uiso 1.0 4 d . . . Cl10 Cl 0.37959(10) -0.37540(15) 0.66759(9) 0.0387(5) Uiso 1.0 4 d . . . Cl11 Cl 0.47558(15) -0.2213(3) 0.52223(13) 0.0710(8) Uiso 1.0 4 d . . . Cl12 Cl 0.56267(13) -0.3732(2) 0.50585(12) 0.0588(6) Uiso 1.0 4 d . . . N1 N 0.1529(3) 0.1911(4) 0.1920(2) 0.0160(10) Uani 1.0 4 d . . . N2 N 0.1502(3) 0.2311(4) 0.1390(2) 0.0182(10) Uani 1.0 4 d . . . N3 N 0.2109(3) 0.2381(4) 0.1460(2) 0.0164(10) Uani 1.0 4 d . . . N4 N 0.2745(3) 0.0654(4) 0.6372(3) 0.0198(11) Uani 1.0 4 d . . . N5 N 0.2839(3) 0.1284(5) 0.6840(3) 0.0268(12) Uani 1.0 4 d . . . N6 N 0.2316(3) 0.1179(5) 0.6959(3) 0.0265(12) Uani 1.0 4 d . . . C1 C 0.2138(3) 0.1740(4) 0.2334(3) 0.0152(11) Uani 1.0 4 d . . . C2 C 0.2517(3) 0.2039(5) 0.2008(3) 0.0173(12) Uani 1.0 4 d . . . C3 C 0.3218(3) 0.2067(5) 0.2159(3) 0.0182(12) Uani 1.0 4 d . . . C4 C 0.3535(3) 0.2997(5) 0.2221(3) 0.0200(12) Uani 1.0 4 d . . . C5 C 0.4189(3) 0.3032(5) 0.2354(3) 0.0223(13) Uani 1.0 4 d . . . C6 C 0.4537(3) 0.2141(5) 0.2419(3) 0.0239(13) Uani 1.0 4 d . . . C7 C 0.4227(4) 0.1199(5) 0.2352(3) 0.0233(13) Uani 1.0 4 d . . . C8 C 0.3570(3) 0.1162(5) 0.2225(3) 0.0210(13) Uani 1.0 4 d . . . C9 C 0.2260(3) 0.2855(5) 0.0965(3) 0.0238(14) Uani 1.0 4 d . . . C10 C 0.0891(3) 0.1669(5) 0.1903(3) 0.0171(12) Uani 1.0 4 d . . . C11 C 0.0656(3) 0.0688(5) 0.1697(3) 0.0207(13) Uani 1.0 4 d . . . C12 C 0.0032(3) 0.0465(5) 0.1626(3) 0.0253(14) Uani 1.0 4 d . . . C13 C -0.0361(4) 0.1202(6) 0.1738(3) 0.0270(14) Uani 1.0 4 d . . . C14 C -0.0116(3) 0.2170(5) 0.1932(3) 0.0237(13) Uani 1.0 4 d . . . C15 C 0.0516(3) 0.2436(5) 0.2006(3) 0.0177(12) Uani 1.0 4 d . . . C16 C 0.1080(4) -0.0092(5) 0.1566(3) 0.0250(14) Uani 1.0 4 d . . . C17 C 0.0759(4) 0.3505(5) 0.2185(3) 0.0245(14) Uani 1.0 4 d . . . C18 C 0.2553(3) 0.2666(5) 0.3758(3) 0.0183(12) Uani 1.0 4 d . . . C19 C 0.2554(3) 0.1797(5) 0.4120(3) 0.0202(12) Uani 1.0 4 d . . . C20 C 0.3012(4) 0.1015(5) 0.4249(3) 0.0220(13) Uani 1.0 4 d . . . C21 C 0.3483(3) 0.1047(5) 0.3987(3) 0.0243(14) Uani 1.0 4 d . . . C22 C 0.3480(3) 0.1872(5) 0.3601(3) 0.0214(13) Uani 1.0 4 d . . . C23 C 0.3021(3) 0.2664(5) 0.3481(3) 0.0209(13) Uani 1.0 4 d . . . C24 C 0.2112(4) 0.3571(5) 0.3669(3) 0.0246(14) Uani 1.0 4 d . . . C25 C 0.1503(4) 0.3333(6) 0.3791(4) 0.0336(16) Uani 1.0 4 d . . . C26 C 0.2485(4) 0.4439(6) 0.4082(4) 0.0335(16) Uani 1.0 4 d . . . C27 C 0.3947(4) 0.0182(6) 0.4088(4) 0.0350(17) Uani 1.0 4 d . . . C28 C 0.2166(3) 0.0127(5) 0.6173(3) 0.0203(12) Uani 1.0 4 d . . . C29 C 0.1895(3) 0.0483(5) 0.6585(3) 0.0207(13) Uani 1.0 4 d . . . C30 C 0.1298(4) 0.0228(6) 0.6667(3) 0.0257(14) Uani 1.0 4 d . . . C31 C 0.1164(4) -0.0786(6) 0.6767(3) 0.0274(14) Uani 1.0 4 d . . . C32 C 0.0600(4) -0.1039(7) 0.6832(4) 0.0355(17) Uani 1.0 4 d . . . C33 C 0.0151(4) -0.0274(7) 0.6798(4) 0.0383(18) Uani 1.0 4 d . . . C34 C 0.0282(4) 0.0729(7) 0.6707(4) 0.0365(18) Uani 1.0 4 d . . . C35 C 0.0849(4) 0.0984(6) 0.6645(3) 0.0303(15) Uani 1.0 4 d . . . C36 C 0.2270(5) 0.1783(7) 0.7462(4) 0.0402(19) Uani 1.0 4 d . . . C37 C 0.3301(3) 0.0605(6) 0.6196(3) 0.0270(15) Uani 1.0 4 d . . . C38 C 0.3736(4) -0.0181(6) 0.6449(4) 0.0329(17) Uani 1.0 4 d . . . C39 C 0.4266(4) -0.0217(8) 0.6275(4) 0.046(3) Uani 1.0 4 d . . . C40 C 0.4356(4) 0.0514(8) 0.5895(4) 0.047(3) Uani 1.0 4 d . . . C41 C 0.3927(4) 0.1314(8) 0.5687(4) 0.041(2) Uani 1.0 4 d . . . C42 C 0.3384(4) 0.1381(6) 0.5839(3) 0.0277(15) Uani 1.0 4 d . . . C43 C 0.3618(4) -0.0973(6) 0.6856(4) 0.043(2) Uani 1.0 4 d . . . C44 C 0.2941(4) 0.2284(6) 0.5641(4) 0.0358(17) Uani 1.0 4 d . . . C45 C 0.0946(3) -0.1825(5) 0.4748(3) 0.0209(13) Uani 1.0 4 d . . . C46 C 0.0736(3) -0.1342(5) 0.5193(3) 0.0202(12) Uani 1.0 4 d . . . C47 C 0.0749(3) -0.0271(5) 0.5263(3) 0.0200(12) Uani 1.0 4 d . . . C48 C 0.1027(3) 0.0368(5) 0.4935(3) 0.0196(12) Uani 1.0 4 d . . . C49 C 0.1270(3) -0.0112(5) 0.4532(3) 0.0215(13) Uani 1.0 4 d . . . C50 C 0.1210(3) -0.1191(5) 0.4429(3) 0.0209(13) Uani 1.0 4 d . . . C51 C 0.0896(4) -0.2970(5) 0.4680(4) 0.0284(15) Uani 1.0 4 d . . . C52 C 0.0214(4) -0.3264(6) 0.4247(4) 0.0419(19) Uani 1.0 4 d . . . C53 C 0.1401(4) -0.3428(6) 0.4462(4) 0.0377(18) Uani 1.0 4 d . . . C54 C 0.1057(4) 0.1508(5) 0.5030(4) 0.0311(15) Uani 1.0 4 d . . . C55 C 0.0719(6) -0.4024(10) 0.6314(6) 0.072(3) Uiso 1.0 4 d . . . C56 C 0.2197(5) -0.5164(8) 0.6022(4) 0.052(3) Uiso 1.0 4 d . . . C57 C 0.3534(4) -0.3185(6) 0.5948(4) 0.0367(17) Uiso 1.0 4 d . . . C58 C 0.4850(6) -0.3241(9) 0.4775(5) 0.063(3) Uiso 1.0 4 d . . . H4 H 0.3299 0.3615 0.2172 0.0239 Uiso 1.0 4 calc R . . H5 H 0.4401 0.3674 0.2402 0.0267 Uiso 1.0 4 calc R . . H6 H 0.4987 0.2169 0.2508 0.0287 Uiso 1.0 4 calc R . . H7 H 0.4464 0.0583 0.2394 0.0280 Uiso 1.0 4 calc R . . H8 H 0.3360 0.0521 0.2183 0.0252 Uiso 1.0 4 calc R . . H9A H 0.2639 0.2524 0.0936 0.0285 Uiso 1.0 4 calc R . . H9B H 0.2347 0.3584 0.1050 0.0285 Uiso 1.0 4 calc R . . H9C H 0.1893 0.2772 0.0579 0.0285 Uiso 1.0 4 calc R . . H12 H -0.0134 -0.0199 0.1497 0.0303 Uiso 1.0 4 calc R . . H13 H -0.0792 0.1042 0.1683 0.0323 Uiso 1.0 4 calc R . . H14 H -0.0382 0.2664 0.2016 0.0285 Uiso 1.0 4 calc R . . H16A H 0.1452 -0.0238 0.1940 0.0300 Uiso 1.0 4 calc R . . H16B H 0.1230 0.0175 0.1256 0.0300 Uiso 1.0 4 calc R . . H16C H 0.0836 -0.0722 0.1417 0.0300 Uiso 1.0 4 calc R . . H17A H 0.1229 0.3513 0.2320 0.0294 Uiso 1.0 4 calc R . . H17B H 0.0633 0.3737 0.2518 0.0294 Uiso 1.0 4 calc R . . H17C H 0.0573 0.3961 0.1835 0.0294 Uiso 1.0 4 calc R . . H19 H 0.2172 0.1689 0.4234 0.0242 Uiso 1.0 4 calc R . . H20 H 0.2945 0.0369 0.4444 0.0264 Uiso 1.0 4 calc R . . H22 H 0.3749 0.1824 0.3348 0.0257 Uiso 1.0 4 calc R . . H23 H 0.2982 0.3171 0.3153 0.0251 Uiso 1.0 4 calc R . . H24 H 0.1980 0.3804 0.3237 0.0295 Uiso 1.0 4 calc R . . H25A H 0.1622 0.3105 0.4213 0.0403 Uiso 1.0 4 calc R . . H25B H 0.1259 0.2793 0.3514 0.0403 Uiso 1.0 4 calc R . . H25C H 0.1237 0.3950 0.3724 0.0403 Uiso 1.0 4 calc R . . H26A H 0.2855 0.4623 0.3979 0.0402 Uiso 1.0 4 calc R . . H26B H 0.2636 0.4217 0.4508 0.0402 Uiso 1.0 4 calc R . . H26C H 0.2203 0.5034 0.4025 0.0402 Uiso 1.0 4 calc R . . H27A H 0.4388 0.0444 0.4265 0.0420 Uiso 1.0 4 calc R . . H27B H 0.3879 -0.0152 0.3699 0.0420 Uiso 1.0 4 calc R . . H27C H 0.3878 -0.0314 0.4368 0.0420 Uiso 1.0 4 calc R . . H31 H 0.1469 -0.1305 0.6790 0.0329 Uiso 1.0 4 calc R . . H32 H 0.0513 -0.1730 0.6898 0.0426 Uiso 1.0 4 calc R . . H33 H -0.0243 -0.0445 0.6839 0.0459 Uiso 1.0 4 calc R . . H34 H -0.0022 0.1247 0.6688 0.0438 Uiso 1.0 4 calc R . . H35 H 0.0937 0.1678 0.6587 0.0364 Uiso 1.0 4 calc R . . H36A H 0.2292 0.2512 0.7377 0.0483 Uiso 1.0 4 calc R . . H36B H 0.2626 0.1604 0.7841 0.0483 Uiso 1.0 4 calc R . . H36C H 0.1860 0.1638 0.7505 0.0483 Uiso 1.0 4 calc R . . H39 H 0.4569 -0.0755 0.6421 0.0557 Uiso 1.0 4 calc R . . H40 H 0.4715 0.0468 0.5776 0.0569 Uiso 1.0 4 calc R . . H41 H 0.4002 0.1825 0.5438 0.0489 Uiso 1.0 4 calc R . . H43A H 0.3216 -0.1337 0.6631 0.0515 Uiso 1.0 4 calc R . . H43B H 0.3584 -0.0638 0.7212 0.0515 Uiso 1.0 4 calc R . . H43C H 0.3976 -0.1460 0.6989 0.0515 Uiso 1.0 4 calc R . . H44A H 0.2941 0.2655 0.6000 0.0430 Uiso 1.0 4 calc R . . H44B H 0.2504 0.2048 0.5401 0.0430 Uiso 1.0 4 calc R . . H44C H 0.3089 0.2738 0.5391 0.0430 Uiso 1.0 4 calc R . . H46 H 0.0631 -0.1779 0.5489 0.0242 Uiso 1.0 4 calc R . . H47 H 0.0662 0.0027 0.5613 0.0240 Uiso 1.0 4 calc R . . H49 H 0.1544 0.0291 0.4363 0.0258 Uiso 1.0 4 calc R . . H50 H 0.1462 -0.1515 0.4207 0.0250 Uiso 1.0 4 calc R . . H51 H 0.0967 -0.3267 0.5089 0.0341 Uiso 1.0 4 calc R . . H52A H 0.0123 -0.2950 0.3847 0.0503 Uiso 1.0 4 calc R . . H52B H -0.0100 -0.3020 0.4414 0.0503 Uiso 1.0 4 calc R . . H52C H 0.0182 -0.4008 0.4202 0.0503 Uiso 1.0 4 calc R . . H53A H 0.1392 -0.4174 0.4488 0.0453 Uiso 1.0 4 calc R . . H53B H 0.1829 -0.3177 0.4719 0.0453 Uiso 1.0 4 calc R . . H53C H 0.1305 -0.3225 0.4039 0.0453 Uiso 1.0 4 calc R . . H54A H 0.1284 0.1821 0.4792 0.0373 Uiso 1.0 4 calc R . . H54B H 0.1287 0.1660 0.5462 0.0373 Uiso 1.0 4 calc R . . H54C H 0.0620 0.1784 0.4896 0.0373 Uiso 1.0 4 calc R . . H55A H 0.1046 -0.3497 0.6344 0.0866 Uiso 1.0 4 calc R . . H55B H 0.0881 -0.4692 0.6237 0.0866 Uiso 1.0 4 calc R . . H56A H 0.2560 -0.5302 0.5893 0.0618 Uiso 1.0 4 calc R . . H56B H 0.2135 -0.4415 0.6019 0.0618 Uiso 1.0 4 calc R . . H57A H 0.3861 -0.2689 0.5934 0.0440 Uiso 1.0 4 calc R . . H57B H 0.3129 -0.2807 0.5874 0.0440 Uiso 1.0 4 calc R . . H58A H 0.4543 -0.3790 0.4764 0.0760 Uiso 1.0 4 calc R . . H58B H 0.4747 -0.3001 0.4353 0.0760 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.0162(3) 0.0121(3) 0.0143(3) -0.00076(17) 0.00497(17) -0.00022(16) Ru2 0.0179(3) 0.0164(3) 0.0127(2) 0.00176(18) 0.00514(18) 0.00033(17) Cl1 0.0203(7) 0.0140(7) 0.0225(7) 0.0005(6) 0.0084(6) -0.0008(5) Cl2 0.0194(7) 0.0192(7) 0.0184(7) -0.0025(6) 0.0080(6) 0.0000(5) Cl3 0.0331(9) 0.0243(8) 0.0201(7) 0.0089(7) 0.0091(7) 0.0070(6) Cl4 0.0202(7) 0.0264(8) 0.0176(7) 0.0019(6) 0.0070(6) -0.0032(6) N1 0.017(3) 0.013(3) 0.019(3) 0.0006(19) 0.007(2) 0.0029(19) N2 0.019(3) 0.019(3) 0.015(3) -0.004(2) 0.004(2) 0.0031(19) N3 0.017(3) 0.019(3) 0.013(3) 0.002(2) 0.0051(19) 0.0035(19) N4 0.021(3) 0.023(3) 0.015(3) 0.003(2) 0.006(2) -0.005(2) N5 0.030(4) 0.029(3) 0.023(3) -0.006(3) 0.011(3) -0.009(3) N6 0.036(4) 0.025(3) 0.021(3) -0.003(3) 0.013(3) -0.008(3) C1 0.016(3) 0.011(3) 0.016(3) -0.002(2) 0.003(3) -0.001(2) C2 0.021(3) 0.008(3) 0.024(3) 0.003(3) 0.010(3) 0.003(3) C3 0.020(3) 0.017(3) 0.020(3) 0.003(3) 0.010(3) 0.002(3) C4 0.022(4) 0.015(3) 0.023(3) -0.003(3) 0.008(3) 0.001(3) C5 0.024(4) 0.017(3) 0.031(4) -0.003(3) 0.015(3) 0.000(3) C6 0.017(3) 0.026(4) 0.028(4) -0.001(3) 0.008(3) 0.007(3) C7 0.026(4) 0.018(3) 0.027(4) 0.005(3) 0.012(3) 0.006(3) C8 0.023(4) 0.016(3) 0.026(3) 0.001(3) 0.010(3) 0.003(3) C9 0.023(4) 0.030(4) 0.020(3) 0.002(3) 0.010(3) 0.012(3) C10 0.018(3) 0.018(3) 0.013(3) -0.003(3) 0.003(3) 0.002(3) C11 0.023(4) 0.018(3) 0.017(3) 0.001(3) 0.005(3) 0.001(3) C12 0.021(4) 0.024(4) 0.027(4) -0.007(3) 0.004(3) 0.004(3) C13 0.020(4) 0.029(4) 0.031(4) -0.003(3) 0.008(3) 0.004(3) C14 0.018(3) 0.026(4) 0.029(4) 0.005(3) 0.011(3) 0.003(3) C15 0.020(3) 0.017(3) 0.016(3) 0.002(3) 0.007(3) 0.005(3) C16 0.029(4) 0.020(4) 0.024(3) -0.005(3) 0.008(3) -0.005(3) C17 0.026(4) 0.016(3) 0.030(4) 0.004(3) 0.008(3) 0.002(3) C18 0.021(3) 0.015(3) 0.016(3) -0.005(3) 0.004(3) -0.009(3) C19 0.025(4) 0.021(3) 0.016(3) -0.004(3) 0.009(3) -0.002(3) C20 0.030(4) 0.015(3) 0.015(3) -0.002(3) 0.003(3) -0.002(3) C21 0.018(3) 0.025(4) 0.021(3) 0.001(3) -0.003(3) -0.008(3) C22 0.018(3) 0.026(4) 0.021(3) -0.007(3) 0.008(3) -0.007(3) C23 0.025(4) 0.019(3) 0.017(3) -0.008(3) 0.005(3) -0.006(3) C24 0.027(4) 0.023(4) 0.026(4) -0.001(3) 0.011(3) -0.002(3) C25 0.031(4) 0.029(4) 0.044(5) 0.002(3) 0.019(4) -0.004(4) C26 0.039(5) 0.026(4) 0.035(4) 0.000(3) 0.014(4) -0.010(3) C27 0.031(4) 0.028(4) 0.038(4) 0.008(3) 0.005(4) -0.006(3) C28 0.021(3) 0.022(3) 0.016(3) 0.003(3) 0.004(3) 0.000(3) C29 0.024(4) 0.018(3) 0.020(3) 0.001(3) 0.008(3) -0.005(3) C30 0.026(4) 0.037(4) 0.016(3) 0.001(3) 0.010(3) -0.008(3) C31 0.032(4) 0.028(4) 0.023(3) 0.003(3) 0.011(3) 0.001(3) C32 0.039(5) 0.039(5) 0.032(4) -0.007(4) 0.016(4) 0.002(4) C33 0.029(4) 0.061(6) 0.030(4) 0.001(4) 0.017(4) -0.002(4) C34 0.026(4) 0.056(5) 0.026(4) 0.012(4) 0.008(3) -0.008(4) C35 0.038(4) 0.034(4) 0.020(3) 0.002(3) 0.012(3) -0.002(3) C36 0.058(6) 0.040(5) 0.033(4) -0.012(4) 0.029(4) -0.019(4) C37 0.018(4) 0.039(4) 0.021(3) -0.002(3) 0.004(3) -0.013(3) C38 0.019(4) 0.039(4) 0.030(4) 0.004(3) -0.004(3) -0.014(3) C39 0.021(4) 0.064(6) 0.041(5) 0.014(4) -0.003(4) -0.022(5) C40 0.020(4) 0.088(7) 0.033(4) -0.008(4) 0.009(4) -0.027(5) C41 0.027(4) 0.069(6) 0.028(4) -0.016(4) 0.012(3) -0.013(4) C42 0.023(4) 0.039(4) 0.019(3) -0.008(3) 0.007(3) -0.007(3) C43 0.039(5) 0.036(5) 0.039(5) 0.014(4) -0.003(4) -0.008(4) C44 0.040(5) 0.040(5) 0.027(4) -0.007(4) 0.012(4) -0.005(3) C45 0.020(3) 0.023(4) 0.017(3) -0.004(3) 0.003(3) -0.005(3) C46 0.017(3) 0.022(3) 0.021(3) -0.001(3) 0.006(3) 0.002(3) C47 0.015(3) 0.025(4) 0.015(3) 0.003(3) 0.000(3) -0.000(3) C48 0.016(3) 0.019(3) 0.018(3) 0.007(3) 0.000(3) 0.006(3) C49 0.017(3) 0.032(4) 0.013(3) 0.001(3) 0.002(3) 0.009(3) C50 0.020(3) 0.030(4) 0.011(3) -0.001(3) 0.004(3) -0.001(3) C51 0.031(4) 0.023(4) 0.033(4) -0.004(3) 0.014(3) -0.006(3) C52 0.046(5) 0.026(4) 0.051(5) -0.012(4) 0.016(4) -0.012(4) C53 0.038(5) 0.029(4) 0.049(5) 0.001(4) 0.018(4) -0.012(4) C54 0.032(4) 0.021(4) 0.036(4) 0.000(3) 0.008(3) 0.004(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru1 Cl1 2.4274(16) yes . . Ru1 Cl2 2.4159(18) yes . . Ru1 C1 2.102(6) yes . . Ru1 C18 2.218(6) yes . . Ru1 C19 2.169(7) yes . . Ru1 C20 2.245(6) yes . . Ru1 C21 2.256(6) yes . . Ru1 C22 2.195(6) yes . . Ru1 C23 2.164(7) yes . . Ru2 Cl3 2.4497(17) yes . . Ru2 Cl4 2.3997(19) yes . . Ru2 C28 2.113(6) yes . . Ru2 C45 2.263(6) yes . . Ru2 C46 2.165(7) yes . . Ru2 C47 2.195(7) yes . . Ru2 C48 2.210(6) yes . . Ru2 C49 2.178(6) yes . . Ru2 C50 2.235(6) yes . . Cl5 C55 1.776(11) yes . . Cl6 C55 1.780(16) yes . . Cl7 C56 1.753(9) yes . . Cl8 C56 1.735(11) yes . . Cl9 C57 1.768(9) yes . . Cl10 C57 1.765(8) yes . . Cl11 C58 1.774(13) yes . . Cl12 C58 1.738(12) yes . . N1 N2 1.341(8) yes . . N1 C1 1.368(7) yes . . N1 C10 1.453(9) yes . . N2 N3 1.311(8) yes . . N3 C2 1.354(7) yes . . N3 C9 1.474(10) yes . . N4 N5 1.333(8) yes . . N4 C28 1.389(9) yes . . N4 C37 1.457(10) yes . . N5 N6 1.313(10) yes . . N6 C29 1.370(8) yes . . N6 C36 1.467(11) yes . . C1 C2 1.400(11) yes . . C2 C3 1.477(9) yes . . C3 C4 1.389(9) yes . . C3 C8 1.401(9) yes . . C4 C5 1.382(10) yes . . C5 C6 1.380(10) yes . . C6 C7 1.396(10) yes . . C7 C8 1.389(10) yes . . C10 C11 1.404(9) yes . . C10 C15 1.389(10) yes . . C11 C12 1.376(10) yes . . C11 C16 1.506(10) yes . . C12 C13 1.398(11) yes . . C13 C14 1.389(10) yes . . C14 C15 1.405(10) yes . . C15 C17 1.504(9) yes . . C18 C19 1.424(9) yes . . C18 C23 1.431(11) yes . . C18 C24 1.507(9) yes . . C19 C20 1.401(9) yes . . C20 C21 1.413(11) yes . . C21 C22 1.413(10) yes . . C21 C27 1.495(10) yes . . C22 C23 1.413(9) yes . . C24 C25 1.532(12) yes . . C24 C26 1.528(9) yes . . C28 C29 1.411(11) yes . . C29 C30 1.461(11) yes . . C30 C31 1.400(10) yes . . C30 C35 1.398(11) yes . . C31 C32 1.373(13) yes . . C32 C33 1.401(13) yes . . C33 C34 1.380(13) yes . . C34 C35 1.376(13) yes . . C37 C38 1.390(10) yes . . C37 C42 1.378(11) yes . . C38 C39 1.395(13) yes . . C38 C43 1.507(13) yes . . C39 C40 1.380(14) yes . . C40 C41 1.382(13) yes . . C41 C42 1.396(13) yes . . C42 C44 1.502(11) yes . . C45 C46 1.451(11) yes . . C45 C50 1.395(10) yes . . C45 C51 1.506(10) yes . . C46 C47 1.412(9) yes . . C47 C48 1.432(10) yes . . C48 C49 1.413(10) yes . . C48 C54 1.507(9) yes . . C49 C50 1.431(10) yes . . C51 C52 1.538(10) yes . . C51 C53 1.533(13) yes . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C19 H19 1.000 no . . C20 H20 1.000 no . . C22 H22 1.000 no . . C23 H23 1.000 no . . C24 H24 1.000 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C43 H43A 0.980 no . . C43 H43B 0.980 no . . C43 H43C 0.980 no . . C44 H44A 0.980 no . . C44 H44B 0.980 no . . C44 H44C 0.980 no . . C46 H46 1.000 no . . C47 H47 1.000 no . . C49 H49 1.000 no . . C50 H50 1.000 no . . C51 H51 1.000 no . . C52 H52A 0.980 no . . C52 H52B 0.980 no . . C52 H52C 0.980 no . . C53 H53A 0.980 no . . C53 H53B 0.980 no . . C53 H53C 0.980 no . . C54 H54A 0.980 no . . C54 H54B 0.980 no . . C54 H54C 0.980 no . . C55 H55A 0.990 no . . C55 H55B 0.990 no . . C56 H56A 0.990 no . . C56 H56B 0.990 no . . C57 H57A 0.990 no . . C57 H57B 0.990 no . . C58 H58A 0.990 no . . C58 H58B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Ru1 Cl2 88.04(6) yes . . . Cl1 Ru1 C1 84.69(16) yes . . . Cl1 Ru1 C18 167.07(15) yes . . . Cl1 Ru1 C19 137.60(16) yes . . . Cl1 Ru1 C20 103.42(17) yes . . . Cl1 Ru1 C21 87.31(18) yes . . . Cl1 Ru1 C22 99.95(19) yes . . . Cl1 Ru1 C23 133.3(2) yes . . . Cl2 Ru1 C1 92.67(17) yes . . . Cl2 Ru1 C18 102.14(19) yes . . . Cl2 Ru1 C19 84.65(18) yes . . . Cl2 Ru1 C20 97.0(2) yes . . . Cl2 Ru1 C21 129.7(2) yes . . . Cl2 Ru1 C22 162.90(19) yes . . . Cl2 Ru1 C23 138.4(2) yes . . . C1 Ru1 C18 102.6(2) yes . . . C1 Ru1 C19 137.3(3) yes . . . C1 Ru1 C20 167.5(3) yes . . . C1 Ru1 C21 136.6(3) yes . . . C1 Ru1 C22 103.1(3) yes . . . C1 Ru1 C23 87.7(2) yes . . . C18 Ru1 C19 37.9(3) yes . . . C18 Ru1 C20 67.8(2) yes . . . C18 Ru1 C21 80.1(3) yes . . . C18 Ru1 C22 68.2(3) yes . . . C18 Ru1 C23 38.1(3) yes . . . C19 Ru1 C20 37.0(3) yes . . . C19 Ru1 C21 66.5(3) yes . . . C19 Ru1 C22 79.3(3) yes . . . C19 Ru1 C23 68.0(3) yes . . . C20 Ru1 C21 36.6(3) yes . . . C20 Ru1 C22 66.5(3) yes . . . C20 Ru1 C23 79.9(3) yes . . . C21 Ru1 C22 37.0(3) yes . . . C21 Ru1 C23 67.7(3) yes . . . C22 Ru1 C23 37.8(3) yes . . . Cl3 Ru2 Cl4 87.31(6) yes . . . Cl3 Ru2 C28 88.38(17) yes . . . Cl3 Ru2 C45 89.34(16) yes . . . Cl3 Ru2 C46 87.72(17) yes . . . Cl3 Ru2 C47 114.69(18) yes . . . Cl3 Ru2 C48 152.6(2) yes . . . Cl3 Ru2 C49 154.53(18) yes . . . Cl3 Ru2 C50 116.72(17) yes . . . Cl4 Ru2 C28 92.8(2) yes . . . Cl4 Ru2 C45 108.3(2) yes . . . Cl4 Ru2 C46 146.15(19) yes . . . Cl4 Ru2 C47 157.19(18) yes . . . Cl4 Ru2 C48 120.1(2) yes . . . Cl4 Ru2 C49 89.9(2) yes . . . Cl4 Ru2 C50 85.74(19) yes . . . C28 Ru2 C45 158.6(3) yes . . . C28 Ru2 C46 120.5(3) yes . . . C28 Ru2 C47 93.7(3) yes . . . C28 Ru2 C48 91.6(3) yes . . . C28 Ru2 C49 117.0(3) yes . . . C28 Ru2 C50 154.7(3) yes . . . C45 Ru2 C46 38.2(3) yes . . . C45 Ru2 C47 68.1(3) yes . . . C45 Ru2 C48 80.8(2) yes . . . C45 Ru2 C49 67.5(3) yes . . . C45 Ru2 C50 36.1(3) yes . . . C46 Ru2 C47 37.8(3) yes . . . C46 Ru2 C48 68.8(3) yes . . . C46 Ru2 C49 80.6(3) yes . . . C46 Ru2 C50 66.9(3) yes . . . C47 Ru2 C48 37.9(3) yes . . . C47 Ru2 C49 67.7(3) yes . . . C47 Ru2 C50 79.1(3) yes . . . C48 Ru2 C49 37.6(3) yes . . . C48 Ru2 C50 67.8(3) yes . . . C49 Ru2 C50 37.8(3) yes . . . N2 N1 C1 114.7(6) yes . . . N2 N1 C10 111.2(4) yes . . . C1 N1 C10 133.9(6) yes . . . N1 N2 N3 103.2(4) yes . . . N2 N3 C2 113.2(6) yes . . . N2 N3 C9 117.7(5) yes . . . C2 N3 C9 129.0(6) yes . . . N5 N4 C28 115.2(6) yes . . . N5 N4 C37 112.4(5) yes . . . C28 N4 C37 132.2(6) yes . . . N4 N5 N6 103.8(5) yes . . . N5 N6 C29 112.7(6) yes . . . N5 N6 C36 117.3(6) yes . . . C29 N6 C36 129.9(8) yes . . . Ru1 C1 N1 133.3(5) yes . . . Ru1 C1 C2 124.6(4) yes . . . N1 C1 C2 102.1(5) yes . . . N3 C2 C1 106.8(6) yes . . . N3 C2 C3 119.9(7) yes . . . C1 C2 C3 133.2(5) yes . . . C2 C3 C4 120.3(6) yes . . . C2 C3 C8 120.7(6) yes . . . C4 C3 C8 119.0(6) yes . . . C3 C4 C5 120.8(6) yes . . . C4 C5 C6 120.3(6) yes . . . C5 C6 C7 119.9(7) yes . . . C6 C7 C8 119.9(6) yes . . . C3 C8 C7 120.2(6) yes . . . N1 C10 C11 116.6(6) yes . . . N1 C10 C15 119.5(6) yes . . . C11 C10 C15 123.3(6) yes . . . C10 C11 C12 117.9(7) yes . . . C10 C11 C16 120.5(6) yes . . . C12 C11 C16 121.5(6) yes . . . C11 C12 C13 121.0(6) yes . . . C12 C13 C14 119.6(7) yes . . . C13 C14 C15 121.5(7) yes . . . C10 C15 C14 116.6(6) yes . . . C10 C15 C17 122.9(6) yes . . . C14 C15 C17 120.5(6) yes . . . Ru1 C18 C19 69.2(4) yes . . . Ru1 C18 C23 68.9(4) yes . . . Ru1 C18 C24 133.8(4) yes . . . C19 C18 C23 116.1(6) yes . . . C19 C18 C24 124.4(7) yes . . . C23 C18 C24 119.5(6) yes . . . Ru1 C19 C18 72.9(4) yes . . . Ru1 C19 C20 74.4(4) yes . . . C18 C19 C20 123.4(7) yes . . . Ru1 C20 C19 68.6(4) yes . . . Ru1 C20 C21 72.1(4) yes . . . C19 C20 C21 119.3(6) yes . . . Ru1 C21 C20 71.3(4) yes . . . Ru1 C21 C22 69.2(4) yes . . . Ru1 C21 C27 128.5(5) yes . . . C20 C21 C22 119.0(6) yes . . . C20 C21 C27 119.8(7) yes . . . C22 C21 C27 121.1(7) yes . . . Ru1 C22 C21 73.8(4) yes . . . Ru1 C22 C23 69.9(4) yes . . . C21 C22 C23 121.2(7) yes . . . Ru1 C23 C18 73.0(4) yes . . . Ru1 C23 C22 72.3(4) yes . . . C18 C23 C22 120.8(6) yes . . . C18 C24 C25 113.5(6) yes . . . C18 C24 C26 108.8(5) yes . . . C25 C24 C26 110.0(7) yes . . . Ru2 C28 N4 132.3(6) yes . . . Ru2 C28 C29 126.4(5) yes . . . N4 C28 C29 101.1(5) yes . . . N6 C29 C28 107.2(6) yes . . . N6 C29 C30 120.6(7) yes . . . C28 C29 C30 132.2(6) yes . . . C29 C30 C31 120.2(7) yes . . . C29 C30 C35 121.0(7) yes . . . C31 C30 C35 118.8(8) yes . . . C30 C31 C32 120.8(7) yes . . . C31 C32 C33 119.6(8) yes . . . C32 C33 C34 120.0(9) yes . . . C33 C34 C35 120.5(8) yes . . . C30 C35 C34 120.4(8) yes . . . N4 C37 C38 116.6(7) yes . . . N4 C37 C42 118.0(6) yes . . . C38 C37 C42 125.1(8) yes . . . C37 C38 C39 115.9(8) yes . . . C37 C38 C43 121.4(8) yes . . . C39 C38 C43 122.7(8) yes . . . C38 C39 C40 121.2(8) yes . . . C39 C40 C41 120.3(9) yes . . . C40 C41 C42 121.0(9) yes . . . C37 C42 C41 116.3(7) yes . . . C37 C42 C44 123.2(8) yes . . . C41 C42 C44 120.5(8) yes . . . Ru2 C45 C46 67.2(4) yes . . . Ru2 C45 C50 70.8(4) yes . . . Ru2 C45 C51 130.4(4) yes . . . C46 C45 C50 116.9(6) yes . . . C46 C45 C51 118.7(7) yes . . . C50 C45 C51 124.3(7) yes . . . Ru2 C46 C45 74.6(4) yes . . . Ru2 C46 C47 72.3(4) yes . . . C45 C46 C47 121.4(7) yes . . . Ru2 C47 C46 70.0(4) yes . . . Ru2 C47 C48 71.6(4) yes . . . C46 C47 C48 120.7(7) yes . . . Ru2 C48 C47 70.4(4) yes . . . Ru2 C48 C49 70.0(4) yes . . . Ru2 C48 C54 130.4(4) yes . . . C47 C48 C49 117.6(6) yes . . . C47 C48 C54 120.1(7) yes . . . C49 C48 C54 122.3(7) yes . . . Ru2 C49 C48 72.4(4) yes . . . Ru2 C49 C50 73.2(4) yes . . . C48 C49 C50 121.2(7) yes . . . Ru2 C50 C45 73.0(4) yes . . . Ru2 C50 C49 69.0(3) yes . . . C45 C50 C49 121.9(7) yes . . . C45 C51 C52 109.6(6) yes . . . C45 C51 C53 113.0(7) yes . . . C52 C51 C53 110.7(7) yes . . . Cl5 C55 Cl6 107.7(8) yes . . . Cl7 C56 Cl8 110.7(7) yes . . . Cl9 C57 Cl10 111.4(5) yes . . . Cl11 C58 Cl12 112.2(6) yes . . . C3 C4 H4 119.627 no . . . C5 C4 H4 119.622 no . . . C4 C5 H5 119.837 no . . . C6 C5 H5 119.842 no . . . C5 C6 H6 120.067 no . . . C7 C6 H6 120.075 no . . . C6 C7 H7 120.068 no . . . C8 C7 H7 120.052 no . . . C3 C8 H8 119.909 no . . . C7 C8 H8 119.908 no . . . N3 C9 H9A 109.468 no . . . N3 C9 H9B 109.470 no . . . N3 C9 H9C 109.468 no . . . H9A C9 H9B 109.476 no . . . H9A C9 H9C 109.469 no . . . H9B C9 H9C 109.476 no . . . C11 C12 H12 119.507 no . . . C13 C12 H12 119.518 no . . . C12 C13 H13 120.210 no . . . C14 C13 H13 120.229 no . . . C13 C14 H14 119.250 no . . . C15 C14 H14 119.251 no . . . C11 C16 H16A 109.469 no . . . C11 C16 H16B 109.466 no . . . C11 C16 H16C 109.485 no . . . H16A C16 H16B 109.474 no . . . H16A C16 H16C 109.471 no . . . H16B C16 H16C 109.462 no . . . C15 C17 H17A 109.470 no . . . C15 C17 H17B 109.487 no . . . C15 C17 H17C 109.469 no . . . H17A C17 H17B 109.464 no . . . H17A C17 H17C 109.461 no . . . H17B C17 H17C 109.476 no . . . Ru1 C19 H19 117.957 no . . . C18 C19 H19 117.958 no . . . C20 C19 H19 117.955 no . . . Ru1 C20 H20 119.617 no . . . C19 C20 H20 119.619 no . . . C21 C20 H20 119.613 no . . . Ru1 C22 H22 118.877 no . . . C21 C22 H22 118.880 no . . . C23 C22 H22 118.866 no . . . Ru1 C23 H23 119.298 no . . . C18 C23 H23 119.303 no . . . C22 C23 H23 119.288 no . . . C18 C24 H24 108.127 no . . . C25 C24 H24 108.113 no . . . C26 C24 H24 108.126 no . . . C24 C25 H25A 109.464 no . . . C24 C25 H25B 109.470 no . . . C24 C25 H25C 109.467 no . . . H25A C25 H25B 109.479 no . . . H25A C25 H25C 109.476 no . . . H25B C25 H25C 109.471 no . . . C24 C26 H26A 109.463 no . . . C24 C26 H26B 109.474 no . . . C24 C26 H26C 109.474 no . . . H26A C26 H26B 109.480 no . . . H26A C26 H26C 109.478 no . . . H26B C26 H26C 109.458 no . . . C21 C27 H27A 109.465 no . . . C21 C27 H27B 109.469 no . . . C21 C27 H27C 109.465 no . . . H27A C27 H27B 109.472 no . . . H27A C27 H27C 109.479 no . . . H27B C27 H27C 109.478 no . . . C30 C31 H31 119.581 no . . . C32 C31 H31 119.569 no . . . C31 C32 H32 120.206 no . . . C33 C32 H32 120.194 no . . . C32 C33 H33 120.019 no . . . C34 C33 H33 120.017 no . . . C33 C34 H34 119.757 no . . . C35 C34 H34 119.788 no . . . C30 C35 H35 119.817 no . . . C34 C35 H35 119.816 no . . . N6 C36 H36A 109.476 no . . . N6 C36 H36B 109.477 no . . . N6 C36 H36C 109.466 no . . . H36A C36 H36B 109.468 no . . . H36A C36 H36C 109.466 no . . . H36B C36 H36C 109.474 no . . . C38 C39 H39 119.393 no . . . C40 C39 H39 119.394 no . . . C39 C40 H40 119.852 no . . . C41 C40 H40 119.861 no . . . C40 C41 H41 119.512 no . . . C42 C41 H41 119.506 no . . . C38 C43 H43A 109.469 no . . . C38 C43 H43B 109.470 no . . . C38 C43 H43C 109.469 no . . . H43A C43 H43B 109.482 no . . . H43A C43 H43C 109.472 no . . . H43B C43 H43C 109.466 no . . . C42 C44 H44A 109.469 no . . . C42 C44 H44B 109.476 no . . . C42 C44 H44C 109.454 no . . . H44A C44 H44B 109.476 no . . . H44A C44 H44C 109.479 no . . . H44B C44 H44C 109.473 no . . . Ru2 C46 H46 119.103 no . . . C45 C46 H46 119.113 no . . . C47 C46 H46 119.094 no . . . Ru2 C47 H47 118.847 no . . . C46 C47 H47 118.846 no . . . C48 C47 H47 118.848 no . . . Ru2 C49 H49 119.093 no . . . C48 C49 H49 119.098 no . . . C50 C49 H49 119.089 no . . . Ru2 C50 H50 118.144 no . . . C45 C50 H50 118.141 no . . . C49 C50 H50 118.149 no . . . C45 C51 H51 107.798 no . . . C52 C51 H51 107.800 no . . . C53 C51 H51 107.797 no . . . C51 C52 H52A 109.460 no . . . C51 C52 H52B 109.473 no . . . C51 C52 H52C 109.466 no . . . H52A C52 H52B 109.476 no . . . H52A C52 H52C 109.470 no . . . H52B C52 H52C 109.482 no . . . C51 C53 H53A 109.479 no . . . C51 C53 H53B 109.472 no . . . C51 C53 H53C 109.469 no . . . H53A C53 H53B 109.469 no . . . H53A C53 H53C 109.472 no . . . H53B C53 H53C 109.466 no . . . C48 C54 H54A 109.459 no . . . C48 C54 H54B 109.476 no . . . C48 C54 H54C 109.471 no . . . H54A C54 H54B 109.465 no . . . H54A C54 H54C 109.473 no . . . H54B C54 H54C 109.483 no . . . Cl5 C55 H55A 110.174 no . . . Cl5 C55 H55B 110.170 no . . . Cl6 C55 H55A 110.179 no . . . Cl6 C55 H55B 110.174 no . . . H55A C55 H55B 108.469 no . . . Cl7 C56 H56A 109.493 no . . . Cl7 C56 H56B 109.502 no . . . Cl8 C56 H56A 109.497 no . . . Cl8 C56 H56B 109.505 no . . . H56A C56 H56B 108.064 no . . . Cl9 C57 H57A 109.352 no . . . Cl9 C57 H57B 109.351 no . . . Cl10 C57 H57A 109.340 no . . . Cl10 C57 H57B 109.331 no . . . H57A C57 H57B 107.974 no . . . Cl11 C58 H58A 109.183 no . . . Cl11 C58 H58B 109.181 no . . . Cl12 C58 H58A 109.167 no . . . Cl12 C58 H58B 109.169 no . . . H58A C58 H58B 107.879 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl1 Ru1 C1 N1 105.9(5) no . . . . Cl1 Ru1 C1 C2 -77.1(4) no . . . . Cl1 Ru1 C19 C18 161.15(9) no . . . . Cl1 Ru1 C19 C20 28.0(5) no . . . . Cl1 Ru1 C20 C19 -161.0(2) no . . . . Cl1 Ru1 C20 C21 66.3(3) no . . . . Cl1 Ru1 C21 C20 -116.9(3) no . . . . Cl1 Ru1 C21 C22 110.5(3) no . . . . Cl1 Ru1 C21 C27 -3.3(6) no . . . . Cl1 Ru1 C22 C21 -71.8(3) no . . . . Cl1 Ru1 C22 C23 155.3(2) no . . . . Cl1 Ru1 C23 C18 -165.67(9) no . . . . Cl1 Ru1 C23 C22 -34.4(4) no . . . . Cl2 Ru1 C1 N1 18.1(5) no . . . . Cl2 Ru1 C1 C2 -164.9(4) no . . . . Cl2 Ru1 C18 C19 64.4(3) no . . . . Cl2 Ru1 C18 C23 -165.00(15) no . . . . Cl2 Ru1 C18 C24 -53.8(6) no . . . . Cl2 Ru1 C19 C18 -117.7(3) no . . . . Cl2 Ru1 C19 C20 109.2(3) no . . . . Cl2 Ru1 C20 C19 -71.3(3) no . . . . Cl2 Ru1 C20 C21 155.9(2) no . . . . Cl2 Ru1 C21 C20 -31.7(4) no . . . . Cl2 Ru1 C21 C22 -164.32(13) no . . . . Cl2 Ru1 C21 C27 81.9(6) no . . . . Cl2 Ru1 C23 C18 22.4(4) no . . . . Cl2 Ru1 C23 C22 153.71(13) no . . . . C1 Ru1 C18 C19 160.0(3) no . . . . C1 Ru1 C18 C23 -69.4(3) no . . . . C1 Ru1 C18 C24 41.7(6) no . . . . C18 Ru1 C1 N1 -84.9(5) no . . . . C18 Ru1 C1 C2 92.0(5) no . . . . C1 Ru1 C19 C18 -29.5(5) no . . . . C1 Ru1 C19 C20 -162.7(3) no . . . . C19 Ru1 C1 N1 -66.9(6) no . . . . C19 Ru1 C1 C2 110.1(5) no . . . . C1 Ru1 C21 C20 163.7(3) no . . . . C1 Ru1 C21 C22 31.1(5) no . . . . C1 Ru1 C21 C27 -82.7(6) no . . . . C21 Ru1 C1 N1 -173.7(4) no . . . . C21 Ru1 C1 C2 3.2(6) no . . . . C1 Ru1 C22 C21 -158.6(3) no . . . . C1 Ru1 C22 C23 68.5(3) no . . . . C22 Ru1 C1 N1 -155.1(5) no . . . . C22 Ru1 C1 C2 21.9(5) no . . . . C1 Ru1 C23 C18 113.8(3) no . . . . C1 Ru1 C23 C22 -114.9(3) no . . . . C23 Ru1 C1 N1 -120.3(5) no . . . . C23 Ru1 C1 C2 56.7(5) no . . . . C18 Ru1 C19 C18 0.0(3) no . . . . C18 Ru1 C19 C20 -133.1(5) no . . . . C19 Ru1 C18 C19 0.0(3) no . . . . C19 Ru1 C18 C23 130.6(5) no . . . . C19 Ru1 C18 C24 -118.2(8) no . . . . C18 Ru1 C20 C19 28.9(3) no . . . . C18 Ru1 C20 C21 -103.8(3) no . . . . C20 Ru1 C18 C19 -28.3(3) no . . . . C20 Ru1 C18 C23 102.3(3) no . . . . C20 Ru1 C18 C24 -146.5(7) no . . . . C18 Ru1 C21 C20 65.9(3) no . . . . C18 Ru1 C21 C22 -66.7(3) no . . . . C18 Ru1 C21 C27 179.5(6) no . . . . C21 Ru1 C18 C19 -64.3(3) no . . . . C21 Ru1 C18 C23 66.3(3) no . . . . C21 Ru1 C18 C24 177.5(6) no . . . . C18 Ru1 C22 C21 102.9(4) no . . . . C18 Ru1 C22 C23 -30.0(3) no . . . . C22 Ru1 C18 C19 -100.8(3) no . . . . C22 Ru1 C18 C23 29.8(3) no . . . . C22 Ru1 C18 C24 140.9(7) no . . . . C18 Ru1 C23 C18 -0.0(3) no . . . . C18 Ru1 C23 C22 131.3(5) no . . . . C23 Ru1 C18 C19 -130.6(4) no . . . . C23 Ru1 C18 C23 -0.0(3) no . . . . C23 Ru1 C18 C24 111.2(7) no . . . . C19 Ru1 C20 C19 -0.0(3) no . . . . C19 Ru1 C20 C21 -132.7(5) no . . . . C20 Ru1 C19 C18 133.1(6) no . . . . C20 Ru1 C19 C20 -0.0(3) no . . . . C19 Ru1 C21 C20 28.8(3) no . . . . C19 Ru1 C21 C22 -103.8(4) no . . . . C19 Ru1 C21 C27 142.4(7) no . . . . C21 Ru1 C19 C18 104.6(4) no . . . . C21 Ru1 C19 C20 -28.5(3) no . . . . C19 Ru1 C22 C21 65.1(3) no . . . . C19 Ru1 C22 C23 -67.8(3) no . . . . C22 Ru1 C19 C18 68.1(3) no . . . . C22 Ru1 C19 C20 -65.0(3) no . . . . C19 Ru1 C23 C18 -30.2(3) no . . . . C19 Ru1 C23 C22 101.1(3) no . . . . C23 Ru1 C19 C18 30.4(3) no . . . . C23 Ru1 C19 C20 -102.8(3) no . . . . C20 Ru1 C21 C20 -0.0(3) no . . . . C20 Ru1 C21 C22 -132.6(5) no . . . . C20 Ru1 C21 C27 113.6(7) no . . . . C21 Ru1 C20 C19 132.7(5) no . . . . C21 Ru1 C20 C21 0.0(3) no . . . . C20 Ru1 C22 C21 28.6(3) no . . . . C20 Ru1 C22 C23 -104.3(4) no . . . . C22 Ru1 C20 C19 103.8(3) no . . . . C22 Ru1 C20 C21 -28.9(3) no . . . . C20 Ru1 C23 C18 -66.7(3) no . . . . C20 Ru1 C23 C22 64.6(3) no . . . . C23 Ru1 C20 C19 66.7(3) no . . . . C23 Ru1 C20 C21 -66.0(3) no . . . . C21 Ru1 C22 C21 0.0(3) no . . . . C21 Ru1 C22 C23 -132.9(6) no . . . . C22 Ru1 C21 C20 132.6(6) no . . . . C22 Ru1 C21 C22 0.0(3) no . . . . C22 Ru1 C21 C27 -113.8(8) no . . . . C21 Ru1 C23 C18 -102.8(3) no . . . . C21 Ru1 C23 C22 28.5(3) no . . . . C23 Ru1 C21 C20 103.5(4) no . . . . C23 Ru1 C21 C22 -29.1(3) no . . . . C23 Ru1 C21 C27 -142.9(7) no . . . . C22 Ru1 C23 C18 -131.3(5) no . . . . C22 Ru1 C23 C22 -0.0(3) no . . . . C23 Ru1 C22 C21 132.9(6) no . . . . C23 Ru1 C22 C23 -0.0(3) no . . . . Cl3 Ru2 C28 N4 102.7(5) no . . . . Cl3 Ru2 C28 C29 -84.1(5) no . . . . Cl3 Ru2 C45 C46 87.1(2) no . . . . Cl3 Ru2 C45 C50 -141.1(3) no . . . . Cl3 Ru2 C45 C51 -21.9(6) no . . . . Cl3 Ru2 C46 C45 -91.8(2) no . . . . Cl3 Ru2 C46 C47 137.2(3) no . . . . Cl3 Ru2 C47 C46 -48.3(3) no . . . . Cl3 Ru2 C47 C48 177.75(14) no . . . . Cl3 Ru2 C48 C47 -4.4(5) no . . . . Cl3 Ru2 C48 C49 -135.2(3) no . . . . Cl3 Ru2 C48 C54 108.9(5) no . . . . Cl3 Ru2 C49 C48 131.0(4) no . . . . Cl3 Ru2 C49 C50 -0.5(7) no . . . . Cl3 Ru2 C50 C45 44.7(4) no . . . . Cl3 Ru2 C50 C49 179.77(16) no . . . . Cl4 Ru2 C28 N4 15.5(5) no . . . . Cl4 Ru2 C28 C29 -171.4(4) no . . . . Cl4 Ru2 C45 C46 174.09(15) no . . . . Cl4 Ru2 C45 C50 -54.2(3) no . . . . Cl4 Ru2 C45 C51 65.1(6) no . . . . Cl4 Ru2 C46 C45 -10.1(5) no . . . . Cl4 Ru2 C46 C47 -141.04(18) no . . . . Cl4 Ru2 C47 C46 115.4(4) no . . . . Cl4 Ru2 C47 C48 -18.5(6) no . . . . Cl4 Ru2 C48 C47 171.82(12) no . . . . Cl4 Ru2 C48 C49 41.1(3) no . . . . Cl4 Ru2 C48 C54 -74.8(6) no . . . . Cl4 Ru2 C49 C48 -145.4(3) no . . . . Cl4 Ru2 C49 C50 83.1(3) no . . . . Cl4 Ru2 C50 C45 129.5(3) no . . . . Cl4 Ru2 C50 C49 -95.4(3) no . . . . C28 Ru2 C45 C46 3.3(8) no . . . . C28 Ru2 C45 C50 135.0(6) no . . . . C28 Ru2 C45 C51 -105.8(8) no . . . . C45 Ru2 C28 N4 -173.2(5) no . . . . C45 Ru2 C28 C29 -0.1(10) no . . . . C28 Ru2 C46 C45 -178.6(3) no . . . . C28 Ru2 C46 C47 50.4(4) no . . . . C46 Ru2 C28 N4 -170.9(5) no . . . . C46 Ru2 C28 C29 2.3(6) no . . . . C28 Ru2 C47 C46 -138.2(3) no . . . . C28 Ru2 C47 C48 87.8(3) no . . . . C47 Ru2 C28 N4 -142.6(5) no . . . . C47 Ru2 C28 C29 30.5(5) no . . . . C28 Ru2 C48 C47 -94.0(3) no . . . . C28 Ru2 C48 C49 135.3(3) no . . . . C28 Ru2 C48 C54 19.4(6) no . . . . C48 Ru2 C28 N4 -104.7(5) no . . . . C48 Ru2 C28 C29 68.5(5) no . . . . C28 Ru2 C49 C48 -52.2(4) no . . . . C28 Ru2 C49 C50 176.3(3) no . . . . C49 Ru2 C28 N4 -75.9(6) no . . . . C49 Ru2 C28 C29 97.3(5) no . . . . C28 Ru2 C50 C45 -142.9(6) no . . . . C28 Ru2 C50 C49 -7.8(8) no . . . . C50 Ru2 C28 N4 -70.5(9) no . . . . C50 Ru2 C28 C29 102.6(8) no . . . . C45 Ru2 C46 C45 0.0(3) no . . . . C45 Ru2 C46 C47 -130.9(5) no . . . . C46 Ru2 C45 C46 0.0(3) no . . . . C46 Ru2 C45 C50 131.8(5) no . . . . C46 Ru2 C45 C51 -109.0(7) no . . . . C45 Ru2 C47 C46 30.2(3) no . . . . C45 Ru2 C47 C48 -103.7(3) no . . . . C47 Ru2 C45 C46 -29.9(3) no . . . . C47 Ru2 C45 C50 101.8(3) no . . . . C47 Ru2 C45 C51 -139.0(7) no . . . . C45 Ru2 C48 C47 65.9(3) no . . . . C45 Ru2 C48 C49 -64.9(3) no . . . . C45 Ru2 C48 C54 179.3(6) no . . . . C48 Ru2 C45 C46 -67.2(3) no . . . . C48 Ru2 C45 C50 64.6(3) no . . . . C48 Ru2 C45 C51 -176.2(6) no . . . . C45 Ru2 C49 C48 104.8(4) no . . . . C45 Ru2 C49 C50 -26.8(3) no . . . . C49 Ru2 C45 C46 -103.8(3) no . . . . C49 Ru2 C45 C50 27.9(3) no . . . . C49 Ru2 C45 C51 147.1(7) no . . . . C45 Ru2 C50 C45 0.0(3) no . . . . C45 Ru2 C50 C49 135.1(6) no . . . . C50 Ru2 C45 C46 -131.8(5) no . . . . C50 Ru2 C45 C50 0.0(3) no . . . . C50 Ru2 C45 C51 119.2(8) no . . . . C46 Ru2 C47 C46 0.0(3) no . . . . C46 Ru2 C47 C48 -133.9(5) no . . . . C47 Ru2 C46 C45 130.9(5) no . . . . C47 Ru2 C46 C47 0.0(3) no . . . . C46 Ru2 C48 C47 28.3(3) no . . . . C46 Ru2 C48 C49 -102.5(3) no . . . . C46 Ru2 C48 C54 141.6(6) no . . . . C48 Ru2 C46 C45 102.6(3) no . . . . C48 Ru2 C46 C47 -28.4(3) no . . . . C46 Ru2 C49 C48 67.3(3) no . . . . C46 Ru2 C49 C50 -64.2(3) no . . . . C49 Ru2 C46 C45 65.5(3) no . . . . C49 Ru2 C46 C47 -65.5(3) no . . . . C46 Ru2 C50 C45 -30.1(3) no . . . . C46 Ru2 C50 C49 105.0(4) no . . . . C50 Ru2 C46 C45 28.6(3) no . . . . C50 Ru2 C46 C47 -102.4(3) no . . . . C47 Ru2 C48 C47 0.0(3) no . . . . C47 Ru2 C48 C49 -130.8(5) no . . . . C47 Ru2 C48 C54 113.4(7) no . . . . C48 Ru2 C47 C46 133.9(5) no . . . . C48 Ru2 C47 C48 -0.0(3) no . . . . C47 Ru2 C49 C48 30.2(3) no . . . . C47 Ru2 C49 C50 -101.3(3) no . . . . C49 Ru2 C47 C46 104.0(3) no . . . . C49 Ru2 C47 C48 -30.0(3) no . . . . C47 Ru2 C50 C45 -67.6(3) no . . . . C47 Ru2 C50 C49 67.5(3) no . . . . C50 Ru2 C47 C46 66.2(3) no . . . . C50 Ru2 C47 C48 -67.7(3) no . . . . C48 Ru2 C49 C48 -0.0(3) no . . . . C48 Ru2 C49 C50 -131.5(5) no . . . . C49 Ru2 C48 C47 130.8(5) no . . . . C49 Ru2 C48 C49 0.0(3) no . . . . C49 Ru2 C48 C54 -115.8(8) no . . . . C48 Ru2 C50 C45 -105.6(4) no . . . . C48 Ru2 C50 C49 29.5(3) no . . . . C50 Ru2 C48 C47 101.0(3) no . . . . C50 Ru2 C48 C49 -29.7(3) no . . . . C50 Ru2 C48 C54 -145.6(7) no . . . . C49 Ru2 C50 C45 -135.1(6) no . . . . C49 Ru2 C50 C49 -0.0(3) no . . . . C50 Ru2 C49 C48 131.5(6) no . . . . C50 Ru2 C49 C50 -0.0(3) no . . . . N2 N1 C1 Ru1 175.4(5) no . . . . N2 N1 C1 C2 -2.0(6) no . . . . C1 N1 N2 N3 1.1(6) no . . . . N2 N1 C10 C11 89.3(6) no . . . . N2 N1 C10 C15 -82.0(6) no . . . . C10 N1 N2 N3 -173.6(4) no . . . . C1 N1 C10 C11 -84.0(8) no . . . . C1 N1 C10 C15 104.7(7) no . . . . C10 N1 C1 Ru1 -11.5(10) no . . . . C10 N1 C1 C2 171.1(6) no . . . . N1 N2 N3 C2 0.4(6) no . . . . N1 N2 N3 C9 -176.6(4) no . . . . N2 N3 C2 C1 -1.7(7) no . . . . N2 N3 C2 C3 -179.9(5) no . . . . C9 N3 C2 C1 174.9(5) no . . . . C9 N3 C2 C3 -3.4(9) no . . . . N5 N4 C28 Ru2 173.2(5) no . . . . N5 N4 C28 C29 -1.2(6) no . . . . C28 N4 N5 N6 0.1(6) no . . . . N5 N4 C37 C38 94.3(6) no . . . . N5 N4 C37 C42 -80.0(6) no . . . . C37 N4 N5 N6 -176.0(5) no . . . . C28 N4 C37 C38 -80.9(8) no . . . . C28 N4 C37 C42 104.8(8) no . . . . C37 N4 C28 Ru2 -11.7(10) no . . . . C37 N4 C28 C29 173.9(6) no . . . . N4 N5 N6 C29 1.1(6) no . . . . N4 N5 N6 C36 179.9(4) no . . . . N5 N6 C29 C28 -1.9(7) no . . . . N5 N6 C29 C30 177.2(5) no . . . . C36 N6 C29 C28 179.5(6) no . . . . C36 N6 C29 C30 -1.4(10) no . . . . Ru1 C1 C2 N3 -175.6(4) no . . . . Ru1 C1 C2 C3 2.3(9) no . . . . N1 C1 C2 N3 2.1(6) no . . . . N1 C1 C2 C3 180.0(6) no . . . . N3 C2 C3 C4 65.9(8) no . . . . N3 C2 C3 C8 -112.3(6) no . . . . C1 C2 C3 C4 -111.7(7) no . . . . C1 C2 C3 C8 70.0(9) no . . . . C2 C3 C4 C5 -179.1(6) no . . . . C2 C3 C8 C7 178.4(6) no . . . . C4 C3 C8 C7 0.1(9) no . . . . C8 C3 C4 C5 -0.8(9) no . . . . C3 C4 C5 C6 0.9(10) no . . . . C4 C5 C6 C7 -0.3(10) no . . . . C5 C6 C7 C8 -0.4(10) no . . . . C6 C7 C8 C3 0.5(10) no . . . . N1 C10 C11 C12 -174.5(5) no . . . . N1 C10 C11 C16 6.1(8) no . . . . N1 C10 C15 C14 174.7(4) no . . . . N1 C10 C15 C17 -5.0(8) no . . . . C11 C10 C15 C14 4.0(8) no . . . . C11 C10 C15 C17 -175.7(5) no . . . . C15 C10 C11 C12 -3.5(9) no . . . . C15 C10 C11 C16 177.0(5) no . . . . C10 C11 C12 C13 1.7(9) no . . . . C16 C11 C12 C13 -178.8(5) no . . . . C11 C12 C13 C14 -0.7(10) no . . . . C12 C13 C14 C15 1.3(10) no . . . . C13 C14 C15 C10 -2.8(9) no . . . . C13 C14 C15 C17 176.9(6) no . . . . Ru1 C18 C19 Ru1 0.000(13) no . . . . Ru1 C18 C19 C20 57.4(5) no . . . . Ru1 C18 C23 Ru1 -0.000(13) no . . . . Ru1 C18 C23 C22 -56.4(4) no . . . . Ru1 C18 C24 C25 71.7(8) no . . . . Ru1 C18 C24 C26 -165.5(5) no . . . . C19 C18 C23 Ru1 52.2(5) no . . . . C19 C18 C23 C22 -4.2(7) no . . . . C23 C18 C19 Ru1 -52.1(5) no . . . . C23 C18 C19 C20 5.3(8) no . . . . C19 C18 C24 C25 -21.9(8) no . . . . C19 C18 C24 C26 101.0(7) no . . . . C24 C18 C19 Ru1 129.7(6) no . . . . C24 C18 C19 C20 -173.0(5) no . . . . C23 C18 C24 C25 159.9(5) no . . . . C23 C18 C24 C26 -77.2(7) no . . . . C24 C18 C23 Ru1 -129.4(5) no . . . . C24 C18 C23 C22 174.1(5) no . . . . Ru1 C19 C20 Ru1 0.000(14) no . . . . Ru1 C19 C20 C21 53.3(4) no . . . . C18 C19 C20 Ru1 -56.7(5) no . . . . C18 C19 C20 C21 -3.4(8) no . . . . Ru1 C20 C21 Ru1 -0.000(13) no . . . . Ru1 C20 C21 C22 51.9(4) no . . . . Ru1 C20 C21 C27 -124.3(5) no . . . . C19 C20 C21 Ru1 -51.7(5) no . . . . C19 C20 C21 C22 0.2(8) no . . . . C19 C20 C21 C27 -176.0(5) no . . . . Ru1 C21 C22 Ru1 0.000(14) no . . . . Ru1 C21 C22 C23 53.6(4) no . . . . C20 C21 C22 Ru1 -52.8(5) no . . . . C20 C21 C22 C23 0.7(8) no . . . . C27 C21 C22 Ru1 123.3(6) no . . . . C27 C21 C22 C23 176.8(5) no . . . . Ru1 C22 C23 Ru1 -0.000(14) no . . . . Ru1 C22 C23 C18 56.8(4) no . . . . C21 C22 C23 Ru1 -55.4(5) no . . . . C21 C22 C23 C18 1.4(8) no . . . . Ru2 C28 C29 N6 -173.1(4) no . . . . Ru2 C28 C29 C30 8.0(9) no . . . . N4 C28 C29 N6 1.7(6) no . . . . N4 C28 C29 C30 -177.2(6) no . . . . N6 C29 C30 C31 -122.9(6) no . . . . N6 C29 C30 C35 57.4(8) no . . . . C28 C29 C30 C31 55.9(9) no . . . . C28 C29 C30 C35 -123.8(7) no . . . . C29 C30 C31 C32 -178.6(5) no . . . . C29 C30 C35 C34 178.3(5) no . . . . C31 C30 C35 C34 -1.4(9) no . . . . C35 C30 C31 C32 1.1(9) no . . . . C30 C31 C32 C33 -0.1(10) no . . . . C31 C32 C33 C34 -0.6(10) no . . . . C32 C33 C34 C35 0.4(10) no . . . . C33 C34 C35 C30 0.6(10) no . . . . N4 C37 C38 C39 -179.9(5) no . . . . N4 C37 C38 C43 3.4(9) no . . . . N4 C37 C42 C41 179.1(5) no . . . . N4 C37 C42 C44 1.7(9) no . . . . C38 C37 C42 C41 5.3(10) no . . . . C38 C37 C42 C44 -172.1(6) no . . . . C42 C37 C38 C39 -6.1(10) no . . . . C42 C37 C38 C43 177.3(6) no . . . . C37 C38 C39 C40 2.6(11) no . . . . C43 C38 C39 C40 179.2(6) no . . . . C38 C39 C40 C41 1.3(12) no . . . . C39 C40 C41 C42 -2.2(12) no . . . . C40 C41 C42 C37 -0.9(10) no . . . . C40 C41 C42 C44 176.5(6) no . . . . Ru2 C45 C46 Ru2 -0.000(14) no . . . . Ru2 C45 C46 C47 57.4(4) no . . . . Ru2 C45 C50 Ru2 0.000(14) no . . . . Ru2 C45 C50 C49 -50.8(4) no . . . . Ru2 C45 C51 C52 168.0(5) no . . . . Ru2 C45 C51 C53 -68.1(8) no . . . . C46 C45 C50 Ru2 50.5(5) no . . . . C46 C45 C50 C49 -0.3(8) no . . . . C50 C45 C46 Ru2 -52.2(5) no . . . . C50 C45 C46 C47 5.2(8) no . . . . C46 C45 C51 C52 84.5(7) no . . . . C46 C45 C51 C53 -151.6(5) no . . . . C51 C45 C46 Ru2 124.9(5) no . . . . C51 C45 C46 C47 -177.7(5) no . . . . C50 C45 C51 C52 -98.7(7) no . . . . C50 C45 C51 C53 25.3(8) no . . . . C51 C45 C50 Ru2 -126.4(6) no . . . . C51 C45 C50 C49 -177.2(5) no . . . . Ru2 C46 C47 Ru2 0.000(14) no . . . . Ru2 C46 C47 C48 52.6(4) no . . . . C45 C46 C47 Ru2 -58.5(5) no . . . . C45 C46 C47 C48 -5.9(8) no . . . . Ru2 C47 C48 Ru2 0.000(13) no . . . . Ru2 C47 C48 C49 53.4(4) no . . . . Ru2 C47 C48 C54 -126.1(4) no . . . . C46 C47 C48 Ru2 -51.9(5) no . . . . C46 C47 C48 C49 1.5(7) no . . . . C46 C47 C48 C54 -178.0(4) no . . . . Ru2 C48 C49 Ru2 0.000(13) no . . . . Ru2 C48 C49 C50 56.9(4) no . . . . C47 C48 C49 Ru2 -53.7(5) no . . . . C47 C48 C49 C50 3.3(7) no . . . . C54 C48 C49 Ru2 125.9(5) no . . . . C54 C48 C49 C50 -177.2(5) no . . . . Ru2 C49 C50 Ru2 0.000(15) no . . . . Ru2 C49 C50 C45 52.6(4) no . . . . C48 C49 C50 Ru2 -56.6(5) no . . . . C48 C49 C50 C45 -3.9(8) no . . . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data_C27H30ClN3Ru.CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 901934' #TrackingRef 'C28H32Cl3N3Ru(4c).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H32 Cl3 N3 Ru' _chemical_formula_moiety 'C28 H32 Cl3 N3 Ru' _chemical_formula_weight 618.01 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.8748(3) _cell_length_b 9.40475(19) _cell_length_c 26.8586(6) _cell_angle_alpha 90.0000 _cell_angle_beta 94.1936(7) _cell_angle_gamma 90.0000 _cell_volume 2739.59(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 20447 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 198 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour pale_orange _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.498 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264.00 _exptl_absorpt_coefficient_mu 0.887 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.872 _exptl_absorpt_correction_T_max 0.932 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 198 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 25311 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6265 _reflns_number_gt 5599 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0302 _refine_ls_wR_factor_ref 0.0541 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6265 _refine_ls_number_parameters 348 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[4.1600\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.441 _refine_diff_density_min -0.605 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.2594 0.8363 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.31707(2) 0.266270(10) 0.117340(10) 0.02109(5) Uani 1.0 4 d . . . Cl(1) Cl 0.44513(5) 0.12440(5) 0.06583(2) 0.03168(15) Uani 1.0 4 d . . . Cl(2) Cl 0.65193(7) 0.47353(8) 0.42324(2) 0.0663(3) Uani 1.0 4 d . . . Cl(3) Cl 0.63840(8) 0.62779(8) 0.51604(3) 0.0711(3) Uani 1.0 4 d . . . N(1) N 0.53357(16) 0.61474(15) 0.09216(5) 0.0256(5) Uani 1.0 4 d . . . N(2) N 0.59737(17) 0.58806(15) 0.13566(5) 0.0269(5) Uani 1.0 4 d . . . N(3) N 0.54269(16) 0.46837(15) 0.15114(5) 0.0228(5) Uani 1.0 4 d . . . C(1) C 0.27365(19) 0.38087(19) 0.05191(6) 0.0240(6) Uani 1.0 4 d . . . C(2) C 0.1777(2) 0.3484(3) 0.01651(7) 0.0325(7) Uani 1.0 4 d . . . C(3) C 0.1576(3) 0.4279(3) -0.02734(7) 0.0405(7) Uani 1.0 4 d . . . C(4) C 0.2336(3) 0.5394(3) -0.03705(7) 0.0396(7) Uani 1.0 4 d . . . C(5) C 0.3316(3) 0.5758(2) -0.00339(7) 0.0313(6) Uani 1.0 4 d . . . C(6) C 0.3495(2) 0.49744(19) 0.04074(6) 0.0246(6) Uani 1.0 4 d . . . C(7) C 0.44540(19) 0.51772(18) 0.08088(6) 0.0223(6) Uani 1.0 4 d . . . C(8) C 0.44748(18) 0.41994(18) 0.11994(6) 0.0205(5) Uani 1.0 4 d . . . C(9) C 0.5664(3) 0.74242(19) 0.06452(7) 0.0380(7) Uani 1.0 4 d . . . C(10) C 0.58126(19) 0.41586(18) 0.20075(6) 0.0223(6) Uani 1.0 4 d . . . C(11) C 0.5457(2) 0.49342(19) 0.24137(7) 0.0260(6) Uani 1.0 4 d . . . C(12) C 0.5793(3) 0.4399(2) 0.28867(7) 0.0340(7) Uani 1.0 4 d . . . C(13) C 0.6469(3) 0.3158(3) 0.29432(7) 0.0384(7) Uani 1.0 4 d . . . C(14) C 0.6794(2) 0.2409(2) 0.25317(7) 0.0341(7) Uani 1.0 4 d . . . C(15) C 0.64664(19) 0.28914(19) 0.20505(7) 0.0266(6) Uani 1.0 4 d . . . C(16) C 0.4749(3) 0.6305(2) 0.23535(7) 0.0342(7) Uani 1.0 4 d . . . C(17) C 0.6802(3) 0.2053(2) 0.16036(7) 0.0366(7) Uani 1.0 4 d . . . C(18) C 0.1504(2) 0.3317(2) 0.15038(7) 0.0255(6) Uani 1.0 4 d . . . C(19) C 0.2504(2) 0.3324(2) 0.18728(6) 0.0262(6) Uani 1.0 4 d . . . C(20) C 0.3208(2) 0.2075(2) 0.19938(7) 0.0300(6) Uani 1.0 4 d . . . C(21) C 0.2973(3) 0.0830(2) 0.17256(7) 0.0333(7) Uani 1.0 4 d . . . C(22) C 0.1962(3) 0.0807(2) 0.13526(7) 0.0337(7) Uani 1.0 4 d . . . C(23) C 0.1238(2) 0.1994(2) 0.12547(7) 0.0301(6) Uani 1.0 4 d . . . C(24) C 0.0688(3) 0.4593(3) 0.13838(7) 0.0346(7) Uani 1.0 4 d . . . C(25) C 0.1335(3) 0.6023(2) 0.14564(9) 0.0505(8) Uani 1.0 4 d . . . C(26) C -0.0451(3) 0.4506(3) 0.16815(9) 0.0483(8) Uani 1.0 4 d . . . C(27) C 0.3762(3) -0.0475(3) 0.18052(9) 0.0546(9) Uani 1.0 4 d . . . C(28) C 0.7339(3) 0.5330(3) 0.47771(9) 0.0577(9) Uani 1.0 4 d . . . H(1) H 0.1263 0.2721 0.0223 0.0385 Uiso 1.0 4 calc R . . H(2) H 0.0926 0.4045 -0.0503 0.0477 Uiso 1.0 4 calc R . . H(3) H 0.2189 0.5908 -0.0665 0.0470 Uiso 1.0 4 calc R . . H(4) H 0.3839 0.6510 -0.0096 0.0371 Uiso 1.0 4 calc R . . H(5) H 0.5973 0.7148 0.0334 0.0459 Uiso 1.0 4 calc R . . H(6) H 0.4946 0.8010 0.0582 0.0461 Uiso 1.0 4 calc R . . H(7) H 0.6286 0.7949 0.0839 0.0461 Uiso 1.0 4 calc R . . H(8) H 0.5560 0.4878 0.3168 0.0403 Uiso 1.0 4 calc R . . H(9) H 0.6700 0.2821 0.3262 0.0452 Uiso 1.0 4 calc R . . H(10) H 0.7251 0.1576 0.2574 0.0396 Uiso 1.0 4 calc R . . H(11) H 0.4147 0.6232 0.2075 0.0412 Uiso 1.0 4 calc R . . H(12) H 0.4341 0.6498 0.2651 0.0413 Uiso 1.0 4 calc R . . H(13) H 0.5311 0.7064 0.2296 0.0416 Uiso 1.0 4 calc R . . H(14) H 0.7125 0.2676 0.1362 0.0443 Uiso 1.0 4 calc R . . H(15) H 0.7412 0.1354 0.1706 0.0442 Uiso 1.0 4 calc R . . H(16) H 0.6078 0.1585 0.1457 0.0444 Uiso 1.0 4 calc R . . H(17) H 0.2702 0.4169 0.2040 0.0312 Uiso 1.0 4 calc R . . H(18) H 0.3823 0.2089 0.2253 0.0361 Uiso 1.0 4 calc R . . H(19) H 0.1781 -0.0028 0.1177 0.0407 Uiso 1.0 4 calc R . . H(20) H 0.0557 0.1938 0.1025 0.0360 Uiso 1.0 4 calc R . . H(21) H 0.0404 0.4524 0.1030 0.0417 Uiso 1.0 4 calc R . . H(22) H 0.1596 0.6145 0.1803 0.0609 Uiso 1.0 4 calc R . . H(23) H 0.2043 0.6040 0.1263 0.0613 Uiso 1.0 4 calc R . . H(24) H 0.0785 0.6781 0.1350 0.0612 Uiso 1.0 4 calc R . . H(25) H -0.0222 0.4707 0.2026 0.0582 Uiso 1.0 4 calc R . . H(26) H -0.1058 0.5180 0.1555 0.0585 Uiso 1.0 4 calc R . . H(27) H -0.0786 0.3563 0.1651 0.0584 Uiso 1.0 4 calc R . . H(28) H 0.3312 -0.1198 0.1967 0.0664 Uiso 1.0 4 calc R . . H(29) H 0.3994 -0.0825 0.1490 0.0659 Uiso 1.0 4 calc R . . H(30) H 0.4489 -0.0231 0.2012 0.0660 Uiso 1.0 4 calc R . . H(31) H 0.7691 0.4526 0.4963 0.0693 Uiso 1.0 4 calc R . . H(32) H 0.7995 0.5960 0.4688 0.0695 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.02230(10) 0.02214(9) 0.01864(8) -0.00085(7) 0.00009(6) 0.00232(6) Cl(1) 0.0341(4) 0.0325(3) 0.0285(3) 0.0036(3) 0.0029(3) -0.0033(2) Cl(2) 0.0587(6) 0.0961(6) 0.0429(4) 0.0195(5) -0.0041(4) 0.0081(4) Cl(3) 0.0809(7) 0.0692(5) 0.0648(5) 0.0037(5) 0.0155(5) 0.0030(4) N(1) 0.0315(12) 0.0233(8) 0.0223(8) -0.0003(8) 0.0045(8) 0.0050(7) N(2) 0.0293(12) 0.0262(9) 0.0252(9) -0.0037(8) 0.0012(8) 0.0006(7) N(3) 0.0240(11) 0.0229(8) 0.0214(8) -0.0011(8) 0.0010(8) 0.0025(7) C(1) 0.0245(13) 0.0284(10) 0.0189(9) 0.0059(9) 0.0008(9) 0.0012(8) C(2) 0.0297(14) 0.0406(13) 0.0267(11) 0.0003(11) -0.0008(10) 0.0037(10) C(3) 0.0366(16) 0.0546(15) 0.0283(11) 0.0071(13) -0.0120(11) 0.0044(11) C(4) 0.0493(18) 0.0439(13) 0.0246(11) 0.0121(13) -0.0034(11) 0.0113(10) C(5) 0.0399(16) 0.0288(11) 0.0254(10) 0.0072(10) 0.0024(10) 0.0064(9) C(6) 0.0262(13) 0.0274(10) 0.0203(10) 0.0074(9) 0.0023(9) 0.0015(8) C(7) 0.0244(13) 0.0216(10) 0.0213(10) 0.0016(9) 0.0053(9) 0.0008(8) C(8) 0.0203(12) 0.0217(10) 0.0192(9) 0.0033(9) -0.0001(9) -0.0014(8) C(9) 0.0511(17) 0.0284(12) 0.0354(12) -0.0094(11) 0.0093(11) 0.0073(9) C(10) 0.0217(12) 0.0254(10) 0.0192(9) -0.0039(9) -0.0031(9) 0.0034(8) C(11) 0.0250(13) 0.0262(10) 0.0264(10) -0.0047(9) -0.0006(10) -0.0009(9) C(12) 0.0406(16) 0.0387(12) 0.0223(10) -0.0074(11) -0.0003(10) -0.0043(9) C(13) 0.0419(17) 0.0435(13) 0.0283(11) -0.0041(12) -0.0078(11) 0.0092(10) C(14) 0.0318(14) 0.0324(12) 0.0368(12) 0.0025(11) -0.0059(11) 0.0068(10) C(15) 0.0212(13) 0.0273(11) 0.0306(11) -0.0006(9) -0.0016(9) 0.0006(9) C(16) 0.0383(16) 0.0331(12) 0.0313(11) 0.0026(11) 0.0041(11) -0.0069(9) C(17) 0.0361(16) 0.0345(12) 0.0385(12) 0.0113(11) -0.0013(11) -0.0002(10) C(18) 0.0228(13) 0.0323(11) 0.0219(10) -0.0029(10) 0.0045(9) 0.0014(9) C(19) 0.0284(14) 0.0312(11) 0.0197(10) -0.0062(10) 0.0057(9) 0.0007(9) C(20) 0.0289(14) 0.0412(12) 0.0198(10) -0.0018(10) 0.0022(9) 0.0094(9) C(21) 0.0378(16) 0.0311(12) 0.0321(11) 0.0005(11) 0.0108(11) 0.0109(10) C(22) 0.0405(16) 0.0261(11) 0.0355(12) -0.0097(11) 0.0100(11) 0.0001(9) C(23) 0.0241(13) 0.0406(12) 0.0255(11) -0.0097(10) 0.0011(10) 0.0016(9) C(24) 0.0295(15) 0.0439(13) 0.0302(11) 0.0083(11) 0.0009(10) 0.0019(10) C(25) 0.0487(19) 0.0365(13) 0.0679(17) 0.0119(13) 0.0148(14) 0.0068(12) C(26) 0.0340(17) 0.0571(16) 0.0542(15) 0.0092(13) 0.0065(13) 0.0003(12) C(27) 0.071(3) 0.0374(13) 0.0562(16) 0.0161(14) 0.0128(15) 0.0201(12) C(28) 0.0444(19) 0.0665(17) 0.0612(17) 0.0021(15) -0.0025(15) 0.0084(14) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution SIR97 _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Cl(1) 2.4322(6) yes . . Ru(1) C(1) 2.0860(17) yes . . Ru(1) C(8) 2.0225(19) yes . . Ru(1) C(18) 2.165(3) yes . . Ru(1) C(19) 2.1540(18) yes . . Ru(1) C(20) 2.2692(19) yes . . Ru(1) C(21) 2.294(2) yes . . Ru(1) C(22) 2.257(2) yes . . Ru(1) C(23) 2.220(3) yes . . Cl(2) C(28) 1.749(3) yes . . Cl(3) C(28) 1.758(3) yes . . N(1) N(2) 1.338(2) yes . . N(1) C(7) 1.342(3) yes . . N(1) C(9) 1.469(3) yes . . N(2) N(3) 1.353(3) yes . . N(3) C(8) 1.362(3) yes . . N(3) C(10) 1.454(2) yes . . C(1) C(2) 1.393(3) yes . . C(1) C(6) 1.417(3) yes . . C(2) C(3) 1.398(3) yes . . C(3) C(4) 1.371(4) yes . . C(4) C(5) 1.389(3) yes . . C(5) C(6) 1.397(3) yes . . C(6) C(7) 1.457(3) yes . . C(7) C(8) 1.394(3) yes . . C(10) C(11) 1.390(3) yes . . C(10) C(15) 1.388(3) yes . . C(11) C(12) 1.390(3) yes . . C(11) C(16) 1.504(3) yes . . C(12) C(13) 1.382(3) yes . . C(13) C(14) 1.378(3) yes . . C(14) C(15) 1.391(3) yes . . C(15) C(17) 1.503(3) yes . . C(18) C(19) 1.417(3) yes . . C(18) C(23) 1.433(3) yes . . C(18) C(24) 1.513(3) yes . . C(19) C(20) 1.427(3) yes . . C(20) C(21) 1.388(3) yes . . C(21) C(22) 1.432(3) yes . . C(21) C(27) 1.504(3) yes . . C(22) C(23) 1.380(3) yes . . C(24) C(25) 1.524(3) yes . . C(24) C(26) 1.524(4) yes . . C(2) H(1) 0.930 no . . C(3) H(2) 0.930 no . . C(4) H(3) 0.930 no . . C(5) H(4) 0.930 no . . C(9) H(5) 0.960 no . . C(9) H(6) 0.960 no . . C(9) H(7) 0.960 no . . C(12) H(8) 0.930 no . . C(13) H(9) 0.930 no . . C(14) H(10) 0.930 no . . C(16) H(11) 0.960 no . . C(16) H(12) 0.960 no . . C(16) H(13) 0.960 no . . C(17) H(14) 0.960 no . . C(17) H(15) 0.960 no . . C(17) H(16) 0.960 no . . C(19) H(17) 0.930 no . . C(20) H(18) 0.930 no . . C(22) H(19) 0.930 no . . C(23) H(20) 0.930 no . . C(24) H(21) 0.980 no . . C(25) H(22) 0.960 no . . C(25) H(23) 0.960 no . . C(25) H(24) 0.960 no . . C(26) H(25) 0.960 no . . C(26) H(26) 0.960 no . . C(26) H(27) 0.960 no . . C(27) H(28) 0.960 no . . C(27) H(29) 0.960 no . . C(27) H(30) 0.960 no . . C(28) H(31) 0.970 no . . C(28) H(32) 0.970 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Ru(1) C(1) 84.72(6) yes . . . Cl(1) Ru(1) C(8) 88.99(6) yes . . . Cl(1) Ru(1) C(18) 157.00(6) yes . . . Cl(1) Ru(1) C(19) 153.85(6) yes . . . Cl(1) Ru(1) C(20) 116.64(6) yes . . . Cl(1) Ru(1) C(21) 92.31(6) yes . . . Cl(1) Ru(1) C(22) 93.65(6) yes . . . Cl(1) Ru(1) C(23) 119.08(6) yes . . . C(1) Ru(1) C(8) 76.99(7) yes . . . C(1) Ru(1) C(18) 93.08(8) yes . . . C(1) Ru(1) C(19) 121.04(8) yes . . . C(1) Ru(1) C(20) 158.56(8) yes . . . C(1) Ru(1) C(21) 155.05(8) yes . . . C(1) Ru(1) C(22) 118.66(8) yes . . . C(1) Ru(1) C(23) 94.12(8) yes . . . C(8) Ru(1) C(18) 112.87(8) yes . . . C(8) Ru(1) C(19) 92.48(8) yes . . . C(8) Ru(1) C(20) 100.24(7) yes . . . C(8) Ru(1) C(21) 127.82(8) yes . . . C(8) Ru(1) C(22) 164.29(7) yes . . . C(8) Ru(1) C(23) 149.97(8) yes . . . C(18) Ru(1) C(19) 38.31(8) yes . . . C(18) Ru(1) C(20) 68.13(8) yes . . . C(18) Ru(1) C(21) 80.08(8) yes . . . C(18) Ru(1) C(22) 67.33(8) yes . . . C(18) Ru(1) C(23) 38.12(8) yes . . . C(19) Ru(1) C(20) 37.52(8) yes . . . C(19) Ru(1) C(21) 66.40(7) yes . . . C(19) Ru(1) C(22) 78.41(8) yes . . . C(19) Ru(1) C(23) 67.35(8) yes . . . C(20) Ru(1) C(21) 35.42(7) yes . . . C(20) Ru(1) C(22) 64.79(7) yes . . . C(20) Ru(1) C(23) 77.61(8) yes . . . C(21) Ru(1) C(22) 36.67(8) yes . . . C(21) Ru(1) C(23) 65.75(8) yes . . . C(22) Ru(1) C(23) 35.89(8) yes . . . N(2) N(1) C(7) 112.70(14) yes . . . N(2) N(1) C(9) 117.70(16) yes . . . C(7) N(1) C(9) 129.59(15) yes . . . N(1) N(2) N(3) 102.29(14) yes . . . N(2) N(3) C(8) 114.88(14) yes . . . N(2) N(3) C(10) 117.42(15) yes . . . C(8) N(3) C(10) 127.28(16) yes . . . Ru(1) C(1) C(2) 125.03(15) yes . . . Ru(1) C(1) C(6) 118.60(13) yes . . . C(2) C(1) C(6) 116.31(16) yes . . . C(1) C(2) C(3) 121.4(2) yes . . . C(2) C(3) C(4) 120.6(2) yes . . . C(3) C(4) C(5) 120.59(19) yes . . . C(4) C(5) C(6) 118.3(2) yes . . . C(1) C(6) C(5) 122.72(18) yes . . . C(1) C(6) C(7) 109.93(15) yes . . . C(5) C(6) C(7) 127.34(19) yes . . . N(1) C(7) C(6) 135.82(16) yes . . . N(1) C(7) C(8) 107.85(15) yes . . . C(6) C(7) C(8) 116.23(17) yes . . . Ru(1) C(8) N(3) 139.45(13) yes . . . Ru(1) C(8) C(7) 118.21(13) yes . . . N(3) C(8) C(7) 102.25(16) yes . . . N(3) C(10) C(11) 117.57(16) yes . . . N(3) C(10) C(15) 118.66(16) yes . . . C(11) C(10) C(15) 123.72(16) yes . . . C(10) C(11) C(12) 117.23(18) yes . . . C(10) C(11) C(16) 122.32(17) yes . . . C(12) C(11) C(16) 120.44(18) yes . . . C(11) C(12) C(13) 120.55(19) yes . . . C(12) C(13) C(14) 120.60(18) yes . . . C(13) C(14) C(15) 121.00(19) yes . . . C(10) C(15) C(14) 116.88(17) yes . . . C(10) C(15) C(17) 122.46(17) yes . . . C(14) C(15) C(17) 120.66(17) yes . . . Ru(1) C(18) C(19) 70.42(12) yes . . . Ru(1) C(18) C(23) 73.00(13) yes . . . Ru(1) C(18) C(24) 129.34(15) yes . . . C(19) C(18) C(23) 116.65(18) yes . . . C(19) C(18) C(24) 123.64(17) yes . . . C(23) C(18) C(24) 119.63(18) yes . . . Ru(1) C(19) C(18) 71.27(11) yes . . . Ru(1) C(19) C(20) 75.63(12) yes . . . C(18) C(19) C(20) 121.83(17) yes . . . Ru(1) C(20) C(19) 66.86(10) yes . . . Ru(1) C(20) C(21) 73.26(11) yes . . . C(19) C(20) C(21) 120.04(18) yes . . . Ru(1) C(21) C(20) 71.32(11) yes . . . Ru(1) C(21) C(22) 70.28(11) yes . . . Ru(1) C(21) C(27) 128.73(17) yes . . . C(20) C(21) C(22) 118.60(19) yes . . . C(20) C(21) C(27) 122.2(2) yes . . . C(22) C(21) C(27) 119.17(18) yes . . . Ru(1) C(22) C(21) 73.05(12) yes . . . Ru(1) C(22) C(23) 70.56(12) yes . . . C(21) C(22) C(23) 121.26(18) yes . . . Ru(1) C(23) C(18) 68.88(12) yes . . . Ru(1) C(23) C(22) 73.56(14) yes . . . C(18) C(23) C(22) 121.40(19) yes . . . C(18) C(24) C(25) 114.46(19) yes . . . C(18) C(24) C(26) 109.38(18) yes . . . C(25) C(24) C(26) 111.46(19) yes . . . Cl(2) C(28) Cl(3) 111.41(16) yes . . . C(1) C(2) H(1) 118.912 no . . . C(3) C(2) H(1) 119.684 no . . . C(2) C(3) H(2) 119.791 no . . . C(4) C(3) H(2) 119.576 no . . . C(3) C(4) H(3) 119.418 no . . . C(5) C(4) H(3) 119.997 no . . . C(4) C(5) H(4) 121.462 no . . . C(6) C(5) H(4) 120.197 no . . . N(1) C(9) H(5) 109.411 no . . . N(1) C(9) H(6) 109.573 no . . . N(1) C(9) H(7) 109.519 no . . . H(5) C(9) H(6) 109.445 no . . . H(5) C(9) H(7) 109.443 no . . . H(6) C(9) H(7) 109.437 no . . . C(11) C(12) H(8) 119.861 no . . . C(13) C(12) H(8) 119.593 no . . . C(12) C(13) H(9) 119.584 no . . . C(14) C(13) H(9) 119.809 no . . . C(13) C(14) H(10) 119.976 no . . . C(15) C(14) H(10) 119.019 no . . . C(11) C(16) H(11) 109.720 no . . . C(11) C(16) H(12) 109.674 no . . . C(11) C(16) H(13) 109.104 no . . . H(11) C(16) H(12) 109.442 no . . . H(11) C(16) H(13) 109.447 no . . . H(12) C(16) H(13) 109.439 no . . . C(15) C(17) H(14) 109.973 no . . . C(15) C(17) H(15) 109.425 no . . . C(15) C(17) H(16) 109.099 no . . . H(14) C(17) H(15) 109.443 no . . . H(14) C(17) H(16) 109.445 no . . . H(15) C(17) H(16) 109.441 no . . . Ru(1) C(19) H(17) 125.964 no . . . C(18) C(19) H(17) 118.712 no . . . C(20) C(19) H(17) 119.460 no . . . Ru(1) C(20) H(18) 133.273 no . . . C(19) C(20) H(18) 120.217 no . . . C(21) C(20) H(18) 119.743 no . . . Ru(1) C(22) H(19) 130.546 no . . . C(21) C(22) H(19) 119.452 no . . . C(23) C(22) H(19) 119.275 no . . . Ru(1) C(23) H(20) 131.695 no . . . C(18) C(23) H(20) 118.804 no . . . C(22) C(23) H(20) 119.790 no . . . C(18) C(24) H(21) 106.996 no . . . C(25) C(24) H(21) 107.008 no . . . C(26) C(24) H(21) 107.163 no . . . C(24) C(25) H(22) 109.239 no . . . C(24) C(25) H(23) 109.063 no . . . C(24) C(25) H(24) 110.193 no . . . H(22) C(25) H(23) 109.445 no . . . H(22) C(25) H(24) 109.439 no . . . H(23) C(25) H(24) 109.447 no . . . C(24) C(26) H(25) 109.467 no . . . C(24) C(26) H(26) 110.113 no . . . C(24) C(26) H(27) 108.928 no . . . H(25) C(26) H(26) 109.438 no . . . H(25) C(26) H(27) 109.435 no . . . H(26) C(26) H(27) 109.444 no . . . C(21) C(27) H(28) 109.766 no . . . C(21) C(27) H(29) 109.818 no . . . C(21) C(27) H(30) 108.920 no . . . H(28) C(27) H(29) 109.446 no . . . H(28) C(27) H(30) 109.444 no . . . H(29) C(27) H(30) 109.432 no . . . Cl(2) C(28) H(31) 109.822 no . . . Cl(2) C(28) H(32) 109.211 no . . . Cl(3) C(28) H(31) 108.769 no . . . Cl(3) C(28) H(32) 108.106 no . . . H(31) C(28) H(32) 109.491 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Ru(1) C(1) C(2) 88.30(14) no . . . . Cl(1) Ru(1) C(1) C(6) -88.80(12) no . . . . Cl(1) Ru(1) C(8) N(3) -99.35(18) no . . . . Cl(1) Ru(1) C(8) C(7) 84.83(12) no . . . . Cl(1) Ru(1) C(18) C(19) 136.37(10) no . . . . Cl(1) Ru(1) C(18) C(23) 9.02(19) no . . . . Cl(1) Ru(1) C(18) C(24) -105.68(16) no . . . . Cl(1) Ru(1) C(19) C(18) -142.30(8) no . . . . Cl(1) Ru(1) C(19) C(20) -10.86(19) no . . . . Cl(1) Ru(1) C(20) C(19) 174.67(5) no . . . . Cl(1) Ru(1) C(20) C(21) -51.14(11) no . . . . Cl(1) Ru(1) C(21) C(20) 135.84(9) no . . . . Cl(1) Ru(1) C(21) C(22) -93.01(8) no . . . . Cl(1) Ru(1) C(21) C(27) 19.10(14) no . . . . Cl(1) Ru(1) C(22) C(21) 88.97(8) no . . . . Cl(1) Ru(1) C(22) C(23) -137.96(7) no . . . . Cl(1) Ru(1) C(23) C(18) -175.98(4) no . . . . Cl(1) Ru(1) C(23) C(22) 49.88(9) no . . . . C(1) Ru(1) C(8) N(3) 175.8(2) no . . . . C(1) Ru(1) C(8) C(7) 0.01(12) no . . . . C(8) Ru(1) C(1) C(2) 178.48(16) no . . . . C(8) Ru(1) C(1) C(6) 1.38(12) no . . . . C(1) Ru(1) C(18) C(19) -139.91(8) no . . . . C(1) Ru(1) C(18) C(23) 92.75(8) no . . . . C(1) Ru(1) C(18) C(24) -21.96(15) no . . . . C(18) Ru(1) C(1) C(2) -68.75(15) no . . . . C(18) Ru(1) C(1) C(6) 114.15(13) no . . . . C(1) Ru(1) C(19) C(18) 48.64(11) no . . . . C(1) Ru(1) C(19) C(20) -179.92(8) no . . . . C(19) Ru(1) C(1) C(2) -96.52(15) no . . . . C(19) Ru(1) C(1) C(6) 86.38(15) no . . . . C(1) Ru(1) C(20) C(19) 0.2(3) no . . . . C(1) Ru(1) C(20) C(21) 134.37(18) no . . . . C(20) Ru(1) C(1) C(2) -96.6(3) no . . . . C(20) Ru(1) C(1) C(6) 86.3(3) no . . . . C(1) Ru(1) C(21) C(20) -141.72(15) no . . . . C(1) Ru(1) C(21) C(22) -10.6(3) no . . . . C(1) Ru(1) C(21) C(27) 101.5(3) no . . . . C(21) Ru(1) C(1) C(2) 4.2(3) no . . . . C(21) Ru(1) C(1) C(6) -172.91(14) no . . . . C(1) Ru(1) C(22) C(21) 174.94(8) no . . . . C(1) Ru(1) C(22) C(23) -51.99(11) no . . . . C(22) Ru(1) C(1) C(2) -2.98(18) no . . . . C(22) Ru(1) C(1) C(6) 179.92(11) no . . . . C(1) Ru(1) C(23) C(18) -89.74(8) no . . . . C(1) Ru(1) C(23) C(22) 136.12(8) no . . . . C(23) Ru(1) C(1) C(2) -30.56(15) no . . . . C(23) Ru(1) C(1) C(6) 152.34(13) no . . . . C(8) Ru(1) C(18) C(19) -62.74(9) no . . . . C(8) Ru(1) C(18) C(23) 169.92(7) no . . . . C(8) Ru(1) C(18) C(24) 55.21(16) no . . . . C(18) Ru(1) C(8) N(3) 87.99(19) no . . . . C(18) Ru(1) C(8) C(7) -87.82(13) no . . . . C(8) Ru(1) C(19) C(18) 124.93(8) no . . . . C(8) Ru(1) C(19) C(20) -103.63(9) no . . . . C(19) Ru(1) C(8) N(3) 54.52(19) no . . . . C(19) Ru(1) C(8) C(7) -121.30(13) no . . . . C(8) Ru(1) C(20) C(19) 80.62(10) no . . . . C(8) Ru(1) C(20) C(21) -145.19(9) no . . . . C(20) Ru(1) C(8) N(3) 17.5(2) no . . . . C(20) Ru(1) C(8) C(7) -158.27(12) no . . . . C(8) Ru(1) C(21) C(20) 45.33(14) no . . . . C(8) Ru(1) C(21) C(22) 176.48(8) no . . . . C(8) Ru(1) C(21) C(27) -71.42(17) no . . . . C(21) Ru(1) C(8) N(3) -7.2(3) no . . . . C(21) Ru(1) C(8) C(7) 176.97(10) no . . . . C(8) Ru(1) C(23) C(18) -18.80(18) no . . . . C(8) Ru(1) C(23) C(22) -152.94(11) no . . . . C(23) Ru(1) C(8) N(3) 100.5(2) no . . . . C(23) Ru(1) C(8) C(7) -75.36(18) no . . . . C(18) Ru(1) C(19) C(18) -0.00(9) no . . . . C(18) Ru(1) C(19) C(20) 131.43(15) no . . . . C(19) Ru(1) C(18) C(19) -0.00(8) no . . . . C(19) Ru(1) C(18) C(23) -127.34(14) no . . . . C(19) Ru(1) C(18) C(24) 118.0(2) no . . . . C(18) Ru(1) C(20) C(19) -30.05(8) no . . . . C(18) Ru(1) C(20) C(21) 104.14(11) no . . . . C(20) Ru(1) C(18) C(19) 29.47(7) no . . . . C(20) Ru(1) C(18) C(23) -97.87(9) no . . . . C(20) Ru(1) C(18) C(24) 147.42(17) no . . . . C(18) Ru(1) C(21) C(20) -66.00(10) no . . . . C(18) Ru(1) C(21) C(22) 65.15(9) no . . . . C(18) Ru(1) C(21) C(27) 177.26(16) no . . . . C(21) Ru(1) C(18) C(19) 64.26(8) no . . . . C(21) Ru(1) C(18) C(23) -63.08(8) no . . . . C(21) Ru(1) C(18) C(24) -177.79(16) no . . . . C(18) Ru(1) C(22) C(21) -104.38(10) no . . . . C(18) Ru(1) C(22) C(23) 28.69(8) no . . . . C(22) Ru(1) C(18) C(19) 100.22(9) no . . . . C(22) Ru(1) C(18) C(23) -27.12(7) no . . . . C(22) Ru(1) C(18) C(24) -141.83(16) no . . . . C(18) Ru(1) C(23) C(18) -0.00(8) no . . . . C(18) Ru(1) C(23) C(22) -134.14(15) no . . . . C(23) Ru(1) C(18) C(19) 127.34(14) no . . . . C(23) Ru(1) C(18) C(23) 0.00(8) no . . . . C(23) Ru(1) C(18) C(24) -114.71(19) no . . . . C(19) Ru(1) C(20) C(19) 0.00(9) no . . . . C(19) Ru(1) C(20) C(21) 134.19(17) no . . . . C(20) Ru(1) C(19) C(18) -131.43(16) no . . . . C(20) Ru(1) C(19) C(20) -0.00(9) no . . . . C(19) Ru(1) C(21) C(20) -28.46(9) no . . . . C(19) Ru(1) C(21) C(22) 102.69(11) no . . . . C(19) Ru(1) C(21) C(27) -145.20(17) no . . . . C(21) Ru(1) C(19) C(18) -104.47(10) no . . . . C(21) Ru(1) C(19) C(20) 26.97(8) no . . . . C(19) Ru(1) C(22) C(21) -65.86(9) no . . . . C(19) Ru(1) C(22) C(23) 67.21(9) no . . . . C(22) Ru(1) C(19) C(18) -67.97(9) no . . . . C(22) Ru(1) C(19) C(20) 63.46(9) no . . . . C(19) Ru(1) C(23) C(18) 32.28(7) no . . . . C(19) Ru(1) C(23) C(22) -101.86(9) no . . . . C(23) Ru(1) C(19) C(18) -32.13(8) no . . . . C(23) Ru(1) C(19) C(20) 99.31(10) no . . . . C(20) Ru(1) C(21) C(20) 0.00(10) no . . . . C(20) Ru(1) C(21) C(22) 131.15(18) no . . . . C(20) Ru(1) C(21) C(27) -116.7(3) no . . . . C(21) Ru(1) C(20) C(19) -134.19(18) no . . . . C(21) Ru(1) C(20) C(21) 0.00(11) no . . . . C(20) Ru(1) C(22) C(21) -28.84(8) no . . . . C(20) Ru(1) C(22) C(23) 104.23(10) no . . . . C(22) Ru(1) C(20) C(19) -104.39(11) no . . . . C(22) Ru(1) C(20) C(21) 29.80(9) no . . . . C(20) Ru(1) C(23) C(18) 70.25(8) no . . . . C(20) Ru(1) C(23) C(22) -63.89(8) no . . . . C(23) Ru(1) C(20) C(19) -68.82(9) no . . . . C(23) Ru(1) C(20) C(21) 65.37(10) no . . . . C(21) Ru(1) C(22) C(21) -0.00(9) no . . . . C(21) Ru(1) C(22) C(23) 133.07(16) no . . . . C(22) Ru(1) C(21) C(20) -131.15(17) no . . . . C(22) Ru(1) C(21) C(22) 0.00(9) no . . . . C(22) Ru(1) C(21) C(27) 112.11(19) no . . . . C(21) Ru(1) C(23) C(18) 105.56(9) no . . . . C(21) Ru(1) C(23) C(22) -28.59(8) no . . . . C(23) Ru(1) C(21) C(20) -103.14(11) no . . . . C(23) Ru(1) C(21) C(22) 28.01(8) no . . . . C(23) Ru(1) C(21) C(27) 140.12(17) no . . . . C(22) Ru(1) C(23) C(18) 134.14(15) no . . . . C(22) Ru(1) C(23) C(22) 0.00(8) no . . . . C(23) Ru(1) C(22) C(21) -133.07(15) no . . . . C(23) Ru(1) C(22) C(23) 0.00(9) no . . . . N(2) N(1) C(7) C(6) 177.42(18) no . . . . N(2) N(1) C(7) C(8) 1.4(2) no . . . . C(7) N(1) N(2) N(3) -0.47(19) no . . . . C(9) N(1) N(2) N(3) 178.55(15) no . . . . C(9) N(1) C(7) C(6) -1.5(4) no . . . . C(9) N(1) C(7) C(8) -177.47(17) no . . . . N(1) N(2) N(3) C(8) -0.69(19) no . . . . N(1) N(2) N(3) C(10) -173.83(13) no . . . . N(2) N(3) C(8) Ru(1) -174.75(16) no . . . . N(2) N(3) C(8) C(7) 1.5(2) no . . . . N(2) N(3) C(10) C(11) 71.1(3) no . . . . N(2) N(3) C(10) C(15) -111.47(18) no . . . . C(8) N(3) C(10) C(11) -101.1(2) no . . . . C(8) N(3) C(10) C(15) 76.4(3) no . . . . C(10) N(3) C(8) Ru(1) -2.4(4) no . . . . C(10) N(3) C(8) C(7) 173.82(16) no . . . . Ru(1) C(1) C(2) C(3) -177.61(12) no . . . . Ru(1) C(1) C(6) C(5) 176.59(12) no . . . . Ru(1) C(1) C(6) C(7) -2.4(2) no . . . . C(2) C(1) C(6) C(5) -0.8(3) no . . . . C(2) C(1) C(6) C(7) -179.72(16) no . . . . C(6) C(1) C(2) C(3) -0.4(3) no . . . . C(1) C(2) C(3) C(4) 1.0(4) no . . . . C(2) C(3) C(4) C(5) -0.3(4) no . . . . C(3) C(4) C(5) C(6) -0.9(4) no . . . . C(4) C(5) C(6) C(1) 1.4(3) no . . . . C(4) C(5) C(6) C(7) -179.79(18) no . . . . C(1) C(6) C(7) N(1) -173.46(19) no . . . . C(1) C(6) C(7) C(8) 2.3(3) no . . . . C(5) C(6) C(7) N(1) 7.6(4) no . . . . C(5) C(6) C(7) C(8) -176.57(18) no . . . . N(1) C(7) C(8) Ru(1) 175.57(13) no . . . . N(1) C(7) C(8) N(3) -1.65(19) no . . . . C(6) C(7) C(8) Ru(1) -1.3(3) no . . . . C(6) C(7) C(8) N(3) -178.56(15) no . . . . N(3) C(10) C(11) C(12) 177.83(15) no . . . . N(3) C(10) C(11) C(16) -2.7(3) no . . . . N(3) C(10) C(15) C(14) -178.59(15) no . . . . N(3) C(10) C(15) C(17) 0.7(3) no . . . . C(11) C(10) C(15) C(14) -1.3(3) no . . . . C(11) C(10) C(15) C(17) 177.98(17) no . . . . C(15) C(10) C(11) C(12) 0.5(3) no . . . . C(15) C(10) C(11) C(16) 179.99(17) no . . . . C(10) C(11) C(12) C(13) 1.0(3) no . . . . C(16) C(11) C(12) C(13) -178.45(18) no . . . . C(11) C(12) C(13) C(14) -1.7(4) no . . . . C(12) C(13) C(14) C(15) 0.9(4) no . . . . C(13) C(14) C(15) C(10) 0.6(3) no . . . . C(13) C(14) C(15) C(17) -178.74(18) no . . . . Ru(1) C(18) C(19) Ru(1) 0.0 no . . . . Ru(1) C(18) C(19) C(20) -58.73(15) no . . . . Ru(1) C(18) C(23) Ru(1) 0.0 no . . . . Ru(1) C(18) C(23) C(22) 53.74(16) no . . . . Ru(1) C(18) C(24) C(25) -60.0(2) no . . . . Ru(1) C(18) C(24) C(26) 174.12(11) no . . . . C(19) C(18) C(23) Ru(1) -56.94(17) no . . . . C(19) C(18) C(23) C(22) -3.2(3) no . . . . C(23) C(18) C(19) Ru(1) 58.29(17) no . . . . C(23) C(18) C(19) C(20) -0.4(3) no . . . . C(19) C(18) C(24) C(25) 31.4(3) no . . . . C(19) C(18) C(24) C(26) -94.4(3) no . . . . C(24) C(18) C(19) Ru(1) -124.9(2) no . . . . C(24) C(18) C(19) C(20) 176.41(17) no . . . . C(23) C(18) C(24) C(25) -151.80(17) no . . . . C(23) C(18) C(24) C(26) 82.3(2) no . . . . C(24) C(18) C(23) Ru(1) 126.07(19) no . . . . C(24) C(18) C(23) C(22) 179.81(17) no . . . . Ru(1) C(19) C(20) Ru(1) 0.0 no . . . . Ru(1) C(19) C(20) C(21) -52.48(16) no . . . . C(18) C(19) C(20) Ru(1) 56.68(17) no . . . . C(18) C(19) C(20) C(21) 4.2(3) no . . . . Ru(1) C(20) C(21) Ru(1) -0.0 no . . . . Ru(1) C(20) C(21) C(22) -53.84(15) no . . . . Ru(1) C(20) C(21) C(27) 124.58(18) no . . . . C(19) C(20) C(21) Ru(1) 49.61(18) no . . . . C(19) C(20) C(21) C(22) -4.2(3) no . . . . C(19) C(20) C(21) C(27) 174.19(17) no . . . . Ru(1) C(21) C(22) Ru(1) 0.0 no . . . . Ru(1) C(21) C(22) C(23) -53.69(16) no . . . . C(20) C(21) C(22) Ru(1) 54.34(19) no . . . . C(20) C(21) C(22) C(23) 0.6(3) no . . . . C(27) C(21) C(22) Ru(1) -124.1(2) no . . . . C(27) C(21) C(22) C(23) -177.83(19) no . . . . Ru(1) C(22) C(23) Ru(1) 0.0 no . . . . Ru(1) C(22) C(23) C(18) -51.66(16) no . . . . C(21) C(22) C(23) Ru(1) 54.8(2) no . . . . C(21) C(22) C(23) C(18) 3.2(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) C(17) 3.551(3) no . . N(1) C(5) 3.274(3) no . . N(1) C(10) 3.472(3) no . . N(2) C(11) 3.066(3) no . . N(2) C(15) 3.394(3) no . . N(2) C(16) 3.102(3) no . . N(3) C(6) 3.517(3) no . . N(3) C(9) 3.494(3) no . . N(3) C(16) 2.868(3) no . . N(3) C(17) 2.892(3) no . . C(1) C(4) 2.823(3) no . . C(1) C(24) 3.415(3) no . . C(2) C(5) 2.791(3) no . . C(2) C(23) 3.335(3) no . . C(3) C(6) 2.751(3) no . . C(5) C(9) 3.409(3) no . . C(6) C(9) 3.325(3) no . . C(7) C(10) 3.574(3) no . . C(8) C(11) 3.427(3) no . . C(8) C(15) 3.272(3) no . . C(8) C(17) 3.355(3) no . . C(10) C(13) 2.729(3) no . . C(10) C(20) 3.442(3) no . . C(11) C(14) 2.790(3) no . . C(12) C(15) 2.798(3) no . . C(19) C(25) 3.017(3) no . . C(19) C(26) 3.403(4) no . . C(23) C(26) 3.252(4) no . . Cl(1) C(28) 3.503(3) no . 4_454 Cl(3) C(5) 3.552(3) no . 4_565 N(1) C(4) 3.354(3) no . 3_665 N(1) C(5) 3.400(3) no . 3_665 N(2) C(4) 3.542(3) no . 3_665 C(4) N(1) 3.354(3) no . 3_665 C(4) N(2) 3.542(3) no . 3_665 C(4) C(9) 3.541(4) no . 3_665 C(5) Cl(3) 3.552(3) no . 4_464 C(5) N(1) 3.400(3) no . 3_665 C(5) C(7) 3.424(3) no . 3_665 C(7) C(5) 3.424(3) no . 3_665 C(9) C(4) 3.541(4) no . 3_665 C(16) C(27) 3.502(3) no . 1_565 C(27) C(16) 3.502(3) no . 1_545 C(28) Cl(1) 3.503(3) no . 4_555 Ru(1) H(1) 3.1690 no . . Ru(1) H(16) 3.3547 no . . Ru(1) H(21) 3.4780 no . . Ru(1) H(23) 3.4201 no . . Ru(1) H(29) 3.4893 no . . Cl(1) H(16) 2.6990 no . . Cl(1) H(19) 3.5210 no . . Cl(1) H(29) 3.0307 no . . N(1) H(4) 3.0951 no . . N(1) H(11) 3.4432 no . . N(2) H(5) 2.9944 no . . N(2) H(6) 3.0416 no . . N(2) H(7) 2.4295 no . . N(2) H(11) 2.8871 no . . N(2) H(13) 2.8959 no . . N(2) H(14) 3.2633 no . . N(3) H(11) 2.5798 no . . N(3) H(13) 3.0828 no . . N(3) H(14) 2.6918 no . . N(3) H(16) 3.0048 no . . N(3) H(17) 3.4125 no . . C(1) H(2) 3.2668 no . . C(1) H(4) 3.3024 no . . C(1) H(20) 3.3218 no . . C(1) H(21) 3.0460 no . . C(1) H(23) 3.0303 no . . C(2) H(3) 3.2415 no . . C(2) H(20) 3.1086 no . . C(2) H(21) 3.0146 no . . C(3) H(4) 3.2424 no . . C(4) H(1) 3.2392 no . . C(5) H(2) 3.2337 no . . C(5) H(5) 3.2587 no . . C(5) H(6) 3.1523 no . . C(6) H(1) 3.2324 no . . C(6) H(3) 3.2370 no . . C(6) H(5) 3.3999 no . . C(6) H(6) 3.2795 no . . C(6) H(23) 3.0505 no . . C(7) H(4) 2.7715 no . . C(7) H(5) 2.8461 no . . C(7) H(6) 2.7939 no . . C(7) H(7) 3.2787 no . . C(7) H(11) 3.5810 no . . C(7) H(23) 3.0803 no . . C(8) H(11) 3.0713 no . . C(8) H(14) 3.2198 no . . C(8) H(16) 3.0640 no . . C(8) H(17) 3.0743 no . . C(8) H(18) 3.5706 no . . C(8) H(23) 3.1761 no . . C(9) H(4) 2.8388 no . . C(10) H(8) 3.2204 no . . C(10) H(10) 3.2108 no . . C(10) H(11) 2.6765 no . . C(10) H(12) 3.2857 no . . C(10) H(13) 2.9024 no . . C(10) H(14) 2.7111 no . . C(10) H(15) 3.2929 no . . C(10) H(16) 2.8611 no . . C(10) H(17) 3.3899 no . . C(10) H(18) 3.0191 no . . C(11) H(9) 3.2427 no . . C(11) H(17) 3.1720 no . . C(11) H(18) 3.2237 no . . C(12) H(10) 3.2350 no . . C(12) H(11) 3.2188 no . . C(12) H(12) 2.5775 no . . C(12) H(13) 2.9921 no . . C(12) H(18) 3.4161 no . . C(13) H(18) 3.4561 no . . C(14) H(8) 3.2320 no . . C(14) H(14) 3.1981 no . . C(14) H(15) 2.5627 no . . C(14) H(16) 3.0337 no . . C(14) H(18) 3.2767 no . . C(15) H(9) 3.2462 no . . C(15) H(18) 3.0593 no . . C(16) H(8) 2.6612 no . . C(16) H(17) 3.0700 no . . C(17) H(10) 2.6532 no . . C(17) H(30) 3.5416 no . . C(18) H(1) 3.4756 no . . C(18) H(18) 3.3174 no . . C(18) H(19) 3.2861 no . . C(18) H(22) 2.7774 no . . C(18) H(23) 2.7161 no . . C(18) H(24) 3.3681 no . . C(18) H(25) 2.7545 no . . C(18) H(26) 3.3028 no . . C(18) H(27) 2.5609 no . . C(19) H(11) 3.2902 no . . C(19) H(20) 3.2652 no . . C(19) H(21) 3.2957 no . . C(19) H(22) 2.8321 no . . C(19) H(23) 3.0568 no . . C(19) H(25) 3.2914 no . . C(19) H(27) 3.5916 no . . C(20) H(16) 3.5618 no . . C(20) H(19) 3.2615 no . . C(20) H(28) 3.0810 no . . C(20) H(29) 3.1895 no . . C(20) H(30) 2.5762 no . . C(21) H(16) 3.5753 no . . C(21) H(17) 3.2700 no . . C(21) H(20) 3.2869 no . . C(22) H(1) 3.5609 no . . C(22) H(18) 3.2688 no . . C(22) H(28) 2.8427 no . . C(22) H(29) 2.6937 no . . C(22) H(30) 3.3054 no . . C(23) H(1) 2.8555 no . . C(23) H(17) 3.2677 no . . C(23) H(21) 2.6021 no . . C(23) H(27) 2.9165 no . . C(24) H(17) 2.7389 no . . C(24) H(20) 2.6762 no . . C(25) H(11) 3.3772 no . . C(25) H(17) 2.7147 no . . C(25) H(25) 2.6695 no . . C(25) H(26) 2.7525 no . . C(25) H(27) 3.3361 no . . C(26) H(17) 3.5072 no . . C(26) H(20) 3.2279 no . . C(26) H(22) 2.7068 no . . C(26) H(23) 3.3387 no . . C(26) H(24) 2.7116 no . . C(27) H(16) 3.3642 no . . C(27) H(18) 2.6940 no . . C(27) H(19) 2.6711 no . . H(1) H(2) 2.3210 no . . H(1) H(20) 2.4526 no . . H(1) H(21) 2.9558 no . . H(2) H(3) 2.2872 no . . H(3) H(4) 2.3395 no . . H(4) H(5) 2.5856 no . . H(4) H(6) 2.5361 no . . H(8) H(9) 2.3006 no . . H(8) H(11) 3.4560 no . . H(8) H(12) 2.3950 no . . H(8) H(13) 3.1135 no . . H(9) H(10) 2.3053 no . . H(10) H(14) 3.4076 no . . H(10) H(15) 2.3575 no . . H(10) H(16) 3.1708 no . . H(11) H(17) 2.4947 no . . H(11) H(22) 2.8185 no . . H(11) H(23) 3.0495 no . . H(12) H(17) 3.2001 no . . H(16) H(18) 3.4026 no . . H(16) H(29) 3.2115 no . . H(16) H(30) 2.9149 no . . H(17) H(18) 2.3529 no . . H(17) H(21) 3.5681 no . . H(17) H(22) 2.2793 no . . H(17) H(23) 2.7849 no . . H(17) H(25) 3.2182 no . . H(18) H(28) 3.2236 no . . H(18) H(29) 3.4366 no . . H(18) H(30) 2.4036 no . . H(19) H(20) 2.2969 no . . H(19) H(28) 2.8238 no . . H(19) H(29) 2.6015 no . . H(19) H(30) 3.5739 no . . H(20) H(21) 2.4377 no . . H(20) H(27) 2.7671 no . . H(21) H(22) 2.8149 no . . H(21) H(23) 2.3323 no . . H(21) H(24) 2.3169 no . . H(21) H(25) 2.8151 no . . H(21) H(26) 2.2869 no . . H(21) H(27) 2.3656 no . . H(22) H(25) 2.5041 no . . H(22) H(26) 3.0517 no . . H(22) H(27) 3.5519 no . . H(23) H(25) 3.5482 no . . H(24) H(25) 2.9320 no . . H(24) H(26) 2.5985 no . . H(24) H(27) 3.5971 no . . Cl(1) H(4) 3.2579 no . 3_665 Cl(1) H(5) 3.0694 no . 3_665 Cl(1) H(6) 3.0980 no . 1_545 Cl(1) H(6) 3.5116 no . 3_665 Cl(1) H(31) 2.6741 no . 4_454 Cl(1) H(32) 3.0046 no . 2_645 Cl(2) H(1) 3.5504 no . 4_555 Cl(2) H(7) 2.9359 no . 2_645 Cl(2) H(8) 2.9738 no . . Cl(2) H(9) 3.1851 no . . Cl(2) H(14) 3.5657 no . 2_655 Cl(2) H(15) 3.2333 no . 2_655 Cl(2) H(20) 3.1046 no . 2_555 Cl(3) H(1) 3.2801 no . 2_555 Cl(3) H(4) 3.4929 no . 4_565 Cl(3) H(19) 2.9748 no . 4_555 N(1) H(3) 3.4247 no . 3_665 N(1) H(4) 3.5015 no . 3_665 N(1) H(29) 3.5900 no . 1_565 N(2) H(3) 3.2889 no . 3_665 N(2) H(9) 3.2255 no . 2_655 N(2) H(10) 3.4060 no . 2_655 N(2) H(26) 3.2992 no . 1_655 C(1) H(5) 2.9147 no . 3_665 C(1) H(31) 3.4720 no . 4_454 C(2) H(5) 2.9346 no . 3_665 C(2) H(31) 3.0617 no . 4_454 C(3) H(5) 2.9982 no . 3_665 C(3) H(7) 3.5517 no . 3_665 C(3) H(21) 3.0648 no . 3_565 C(3) H(26) 3.4855 no . 3_565 C(4) H(5) 3.0129 no . 3_665 C(4) H(14) 3.3106 no . 3_665 C(4) H(21) 3.3532 no . 3_565 C(4) H(26) 3.4209 no . 3_565 C(4) H(32) 3.5047 no . 4_464 C(5) H(5) 2.9675 no . 3_665 C(5) H(32) 3.1884 no . 4_464 C(6) H(4) 3.3777 no . 3_665 C(6) H(5) 2.9068 no . 3_665 C(7) H(4) 3.1859 no . 3_665 C(9) H(29) 3.4284 no . 1_565 C(9) H(31) 3.1942 no . 2_655 C(10) H(10) 3.2439 no . 2_655 C(11) H(10) 2.9298 no . 2_655 C(11) H(15) 3.4548 no . 2_655 C(12) H(10) 3.2601 no . 2_655 C(12) H(15) 2.8412 no . 2_655 C(13) H(15) 3.3516 no . 2_655 C(13) H(24) 3.4597 no . 2_545 C(13) H(25) 3.5208 no . 2_545 C(13) H(26) 3.1533 no . 2_545 C(14) H(13) 3.1645 no . 2_645 C(14) H(25) 3.3296 no . 2_545 C(14) H(26) 3.3665 no . 2_545 C(15) H(27) 3.3077 no . 1_655 C(16) H(10) 3.2639 no . 2_655 C(16) H(27) 3.5332 no . 2_555 C(16) H(28) 2.9661 no . 1_565 C(16) H(30) 3.3910 no . 1_565 C(17) H(3) 3.4129 no . 3_665 C(17) H(8) 3.5399 no . 2_645 C(17) H(27) 2.9769 no . 1_655 C(18) H(12) 3.0377 no . 2_545 C(19) H(12) 2.9977 no . 2_545 C(19) H(28) 3.3317 no . 2_555 C(20) H(12) 3.0455 no . 2_545 C(20) H(22) 3.3395 no . 2_545 C(21) H(12) 3.1847 no . 2_545 C(22) H(8) 3.2351 no . 2_545 C(22) H(12) 3.1848 no . 2_545 C(23) H(8) 3.2611 no . 2_545 C(23) H(12) 3.0853 no . 2_545 C(24) H(2) 3.1158 no . 3_565 C(24) H(3) 3.5857 no . 3_565 C(25) H(2) 3.4186 no . 3_565 C(25) H(28) 3.5922 no . 1_565 C(26) H(2) 3.4503 no . 3_565 C(26) H(3) 3.2297 no . 3_565 C(26) H(9) 3.4093 no . 2_555 C(26) H(10) 3.4933 no . 2_555 C(26) H(12) 3.5147 no . 2_545 C(26) H(13) 3.5750 no . 2_545 C(26) H(14) 3.2118 no . 1_455 C(26) H(30) 3.5970 no . 2_555 C(27) H(11) 3.2007 no . 1_545 C(27) H(13) 3.0998 no . 1_545 C(27) H(25) 3.4163 no . 2_545 C(28) H(1) 3.3534 no . 4_555 C(28) H(4) 3.3954 no . 4_565 C(28) H(5) 3.5346 no . 2_645 C(28) H(7) 3.2166 no . 2_645 H(1) Cl(2) 3.5504 no . 4_454 H(1) Cl(3) 3.2801 no . 2_545 H(1) C(28) 3.3534 no . 4_454 H(1) H(5) 3.4556 no . 3_665 H(1) H(31) 2.7426 no . 4_454 H(2) C(24) 3.1158 no . 3_565 H(2) C(25) 3.4186 no . 3_565 H(2) C(26) 3.4503 no . 3_565 H(2) H(5) 3.5514 no . 3_665 H(2) H(21) 2.3674 no . 3_565 H(2) H(24) 2.9372 no . 3_565 H(2) H(26) 2.9326 no . 3_565 H(3) N(1) 3.4247 no . 3_665 H(3) N(2) 3.2889 no . 3_665 H(3) C(17) 3.4129 no . 3_665 H(3) C(24) 3.5857 no . 3_565 H(3) C(26) 3.2297 no . 3_565 H(3) H(5) 3.5749 no . 3_665 H(3) H(14) 2.4581 no . 3_665 H(3) H(21) 2.9451 no . 3_565 H(3) H(26) 2.8024 no . 3_565 H(3) H(27) 3.0017 no . 3_565 H(3) H(32) 3.1972 no . 4_464 H(4) Cl(1) 3.2579 no . 3_665 H(4) Cl(3) 3.4929 no . 4_464 H(4) N(1) 3.5015 no . 3_665 H(4) C(6) 3.3777 no . 3_665 H(4) C(7) 3.1859 no . 3_665 H(4) C(28) 3.3954 no . 4_464 H(4) H(5) 3.5071 no . 3_665 H(4) H(14) 3.5683 no . 3_665 H(4) H(32) 2.6008 no . 4_464 H(5) Cl(1) 3.0694 no . 3_665 H(5) C(1) 2.9147 no . 3_665 H(5) C(2) 2.9346 no . 3_665 H(5) C(3) 2.9982 no . 3_665 H(5) C(4) 3.0129 no . 3_665 H(5) C(5) 2.9675 no . 3_665 H(5) C(6) 2.9068 no . 3_665 H(5) C(28) 3.5346 no . 2_655 H(5) H(1) 3.4556 no . 3_665 H(5) H(2) 3.5514 no . 3_665 H(5) H(3) 3.5749 no . 3_665 H(5) H(4) 3.5071 no . 3_665 H(5) H(31) 2.8134 no . 2_655 H(6) Cl(1) 3.0980 no . 1_565 H(6) Cl(1) 3.5116 no . 3_665 H(6) H(29) 2.9308 no . 1_565 H(6) H(31) 3.3646 no . 2_655 H(6) H(32) 3.2330 no . 4_464 H(7) Cl(2) 2.9359 no . 2_655 H(7) C(3) 3.5517 no . 3_665 H(7) C(28) 3.2166 no . 2_655 H(7) H(9) 3.1414 no . 2_655 H(7) H(29) 3.3519 no . 1_565 H(7) H(31) 2.9024 no . 2_655 H(7) H(32) 3.2859 no . 2_655 H(8) Cl(2) 2.9738 no . . H(8) C(17) 3.5399 no . 2_655 H(8) C(22) 3.2351 no . 2_555 H(8) C(23) 3.2611 no . 2_555 H(8) H(10) 3.5880 no . 2_655 H(8) H(15) 2.6065 no . 2_655 H(8) H(19) 3.2001 no . 2_555 H(8) H(20) 3.2111 no . 2_555 H(8) H(24) 3.5462 no . 2_545 H(8) H(27) 3.5057 no . 2_555 H(9) Cl(2) 3.1851 no . . H(9) N(2) 3.2255 no . 2_645 H(9) C(26) 3.4093 no . 2_545 H(9) H(7) 3.1414 no . 2_645 H(9) H(15) 3.4592 no . 2_655 H(9) H(24) 3.1234 no . 2_545 H(9) H(25) 3.4029 no . 2_545 H(9) H(26) 2.6356 no . 2_545 H(10) N(2) 3.4060 no . 2_645 H(10) C(10) 3.2439 no . 2_645 H(10) C(11) 2.9298 no . 2_645 H(10) C(12) 3.2601 no . 2_645 H(10) C(16) 3.2639 no . 2_645 H(10) C(26) 3.4933 no . 2_545 H(10) H(8) 3.5880 no . 2_645 H(10) H(13) 2.6877 no . 2_645 H(10) H(25) 3.0756 no . 2_545 H(10) H(26) 3.0535 no . 2_545 H(11) C(27) 3.2007 no . 1_565 H(11) H(28) 2.5907 no . 1_565 H(11) H(29) 3.1804 no . 1_565 H(11) H(30) 3.3525 no . 1_565 H(12) C(18) 3.0377 no . 2_555 H(12) C(19) 2.9977 no . 2_555 H(12) C(20) 3.0455 no . 2_555 H(12) C(21) 3.1847 no . 2_555 H(12) C(22) 3.1848 no . 2_555 H(12) C(23) 3.0853 no . 2_555 H(12) C(26) 3.5147 no . 2_555 H(12) H(17) 3.4933 no . 2_555 H(12) H(18) 3.5130 no . 2_555 H(12) H(20) 3.5721 no . 2_555 H(12) H(25) 3.2642 no . 2_555 H(12) H(27) 3.0527 no . 2_555 H(12) H(28) 3.0040 no . 1_565 H(12) H(30) 3.5332 no . 1_565 H(13) C(14) 3.1645 no . 2_655 H(13) C(26) 3.5750 no . 2_555 H(13) C(27) 3.0998 no . 1_565 H(13) H(10) 2.6877 no . 2_655 H(13) H(15) 3.5758 no . 2_655 H(13) H(25) 3.0866 no . 2_555 H(13) H(27) 3.1678 no . 2_555 H(13) H(28) 2.8104 no . 1_565 H(13) H(29) 3.1977 no . 1_565 H(13) H(30) 2.7847 no . 1_565 H(14) Cl(2) 3.5657 no . 2_645 H(14) C(4) 3.3106 no . 3_665 H(14) C(26) 3.2118 no . 1_655 H(14) H(3) 2.4581 no . 3_665 H(14) H(4) 3.5683 no . 3_665 H(14) H(26) 3.0933 no . 1_655 H(14) H(27) 2.4898 no . 1_655 H(14) H(32) 3.2445 no . 2_645 H(15) Cl(2) 3.2333 no . 2_645 H(15) C(11) 3.4548 no . 2_645 H(15) C(12) 2.8412 no . 2_645 H(15) C(13) 3.3516 no . 2_645 H(15) H(8) 2.6065 no . 2_645 H(15) H(9) 3.4592 no . 2_645 H(15) H(13) 3.5758 no . 2_645 H(15) H(27) 2.8666 no . 1_655 H(16) H(32) 3.3593 no . 2_645 H(17) H(12) 3.4933 no . 2_545 H(17) H(28) 2.9788 no . 2_555 H(18) H(12) 3.5130 no . 2_545 H(18) H(22) 2.7544 no . 2_545 H(18) H(25) 3.2632 no . 2_545 H(19) Cl(3) 2.9748 no . 4_454 H(19) H(8) 3.2001 no . 2_545 H(19) H(24) 3.2355 no . 1_545 H(19) H(31) 3.5078 no . 4_454 H(20) Cl(2) 3.1046 no . 2_545 H(20) H(8) 3.2111 no . 2_545 H(20) H(12) 3.5721 no . 2_545 H(21) C(3) 3.0648 no . 3_565 H(21) C(4) 3.3532 no . 3_565 H(21) H(2) 2.3674 no . 3_565 H(21) H(3) 2.9451 no . 3_565 H(22) C(20) 3.3395 no . 2_555 H(22) H(18) 2.7544 no . 2_555 H(22) H(28) 3.1316 no . 1_565 H(23) H(28) 3.4427 no . 1_565 H(24) C(13) 3.4597 no . 2_555 H(24) H(2) 2.9372 no . 3_565 H(24) H(8) 3.5462 no . 2_555 H(24) H(9) 3.1234 no . 2_555 H(24) H(19) 3.2355 no . 1_565 H(25) C(13) 3.5208 no . 2_555 H(25) C(14) 3.3296 no . 2_555 H(25) C(27) 3.4163 no . 2_555 H(25) H(9) 3.4029 no . 2_555 H(25) H(10) 3.0756 no . 2_555 H(25) H(12) 3.2642 no . 2_545 H(25) H(13) 3.0866 no . 2_545 H(25) H(18) 3.2632 no . 2_555 H(25) H(28) 3.3946 no . 2_555 H(25) H(30) 2.6484 no . 2_555 H(26) N(2) 3.2992 no . 1_455 H(26) C(3) 3.4855 no . 3_565 H(26) C(4) 3.4209 no . 3_565 H(26) C(13) 3.1533 no . 2_555 H(26) C(14) 3.3665 no . 2_555 H(26) H(2) 2.9326 no . 3_565 H(26) H(3) 2.8024 no . 3_565 H(26) H(9) 2.6356 no . 2_555 H(26) H(10) 3.0535 no . 2_555 H(26) H(14) 3.0933 no . 1_455 H(27) C(15) 3.3077 no . 1_455 H(27) C(16) 3.5332 no . 2_545 H(27) C(17) 2.9769 no . 1_455 H(27) H(3) 3.0017 no . 3_565 H(27) H(8) 3.5057 no . 2_545 H(27) H(12) 3.0527 no . 2_545 H(27) H(13) 3.1678 no . 2_545 H(27) H(14) 2.4898 no . 1_455 H(27) H(15) 2.8666 no . 1_455 H(28) C(16) 2.9661 no . 1_545 H(28) C(19) 3.3317 no . 2_545 H(28) C(25) 3.5922 no . 1_545 H(28) H(11) 2.5907 no . 1_545 H(28) H(12) 3.0040 no . 1_545 H(28) H(13) 2.8104 no . 1_545 H(28) H(17) 2.9788 no . 2_545 H(28) H(22) 3.1316 no . 1_545 H(28) H(23) 3.4427 no . 1_545 H(28) H(25) 3.3946 no . 2_545 H(29) N(1) 3.5900 no . 1_545 H(29) C(9) 3.4284 no . 1_545 H(29) H(6) 2.9308 no . 1_545 H(29) H(7) 3.3519 no . 1_545 H(29) H(11) 3.1804 no . 1_545 H(29) H(13) 3.1977 no . 1_545 H(30) C(16) 3.3910 no . 1_545 H(30) C(26) 3.5970 no . 2_545 H(30) H(11) 3.3525 no . 1_545 H(30) H(12) 3.5332 no . 1_545 H(30) H(13) 2.7847 no . 1_545 H(30) H(25) 2.6484 no . 2_545 H(31) Cl(1) 2.6741 no . 4_555 H(31) C(1) 3.4720 no . 4_555 H(31) C(2) 3.0617 no . 4_555 H(31) C(9) 3.1942 no . 2_645 H(31) H(1) 2.7426 no . 4_555 H(31) H(5) 2.8134 no . 2_645 H(31) H(6) 3.3646 no . 2_645 H(31) H(7) 2.9024 no . 2_645 H(31) H(19) 3.5078 no . 4_555 H(32) Cl(1) 3.0046 no . 2_655 H(32) C(4) 3.5047 no . 4_565 H(32) C(5) 3.1884 no . 4_565 H(32) H(3) 3.1972 no . 4_565 H(32) H(4) 2.6008 no . 4_565 H(32) H(6) 3.2330 no . 4_565 H(32) H(7) 3.2859 no . 2_645 H(32) H(14) 3.2445 no . 2_655 H(32) H(16) 3.3593 no . 2_655