#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100939.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100939 loop_ _publ_author_name 'Nripen Chanda' 'Debamita Paul' 'Sanjib Kar' 'Shaikh M. Mobin' 'Anindya Datta' 'Vedavati G. Puranik' 'K. Krishnamurthy Rao' 'Goutam Kumar Lahiri' _publ_section_title ; Effect of 2-(2-Pyridyl)azole-Based Ancillary Ligands (L1-4) on the Electrophilicity of the Nitrosyl Function in [RuII(trpy)(L1-4)(NO)]3+ [trpy = 2,2':6',2''-Terpyridine]. Synthesis, Structures, and Spectroscopic, Electrochemical, and Kinetic Aspects ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3499 _journal_page_last 3511 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C28 H22 Cl2 N6 O4 Ru' _chemical_formula_weight 678.49 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 92.644(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.3980(8) _cell_length_b 12.1620(9) _cell_length_c 15.4770(14) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.4500 _cell_measurement_theta_min 6.5900 _cell_volume 2707.3(4) _computing_cell_refinement 'Argus (Nonius, MACH3 software)' _computing_data_collection 'Argus (Nonius, MACH3 software)' _computing_data_reduction 'Maxus (Nonius software)' _computing_molecular_graphics Ortep3 _computing_publication_material Maxus _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.874 _diffrn_measured_fraction_theta_max 0.874 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/q-scan _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type ' MoK\a' _diffrn_radiation_wavelength 0.70930 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 4396 _diffrn_reflns_theta_full 24.94 _diffrn_reflns_theta_max 24.94 _diffrn_reflns_theta_min 1.89 _diffrn_standards_decay_% <3% _diffrn_standards_interval_time 3600 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.824 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.966 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; psi-scan (North, Philips & Mathews, 1968) ; _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.665 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Square _exptl_crystal_F_000 1368 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.737 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 458 _refine_ls_number_reflns 4396 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0339 _refine_ls_shift/su_max 0.081 _refine_ls_shift/su_mean 0.010 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.9339P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_gt 0.0860 _refine_ls_wR_factor_ref 0.0934 _reflns_number_gt 3960 _reflns_number_total 4396 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic048184wsi20041223_112952.cif _[local]_cod_data_source_block max _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 1100939 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.137754(19) 0.26465(2) 0.137761(18) 0.03327(11) Uani 1 d . . . Cl1 Cl 0.16385(7) 0.45547(8) 0.17676(6) 0.0449(2) Uani 1 d . . . Cl2 Cl 0.75961(8) 0.00094(11) 0.13424(8) 0.0642(3) Uani 1 d . . . N1 N 0.3816(2) 0.0852(3) 0.1201(2) 0.0469(8) Uani 1 d . . . N2 N 0.2777(2) 0.2158(3) 0.1449(2) 0.0384(7) Uani 1 d . . . N3 N 0.1281(2) 0.0981(3) 0.11455(19) 0.0384(7) Uani 1 d . . . N4 N 0.0924(2) 0.2298(2) 0.25946(19) 0.0379(7) Uani 1 d . . . N5 N 0.0065(2) 0.3006(2) 0.1212(2) 0.0361(7) Uani 1 d . . . N6 N 0.1335(2) 0.3100(3) 0.00955(19) 0.0389(7) Uani 1 d . . . C1 C 0.4228(4) -0.0212(5) 0.1009(4) 0.0693(15) Uani 1 d . . . C2 C 0.3658(3) 0.2636(3) 0.1493(2) 0.0433(9) Uani 1 d . . . C3 C 0.3937(3) 0.3706(4) 0.1668(3) 0.0559(11) Uani 1 d . . . C4 C 0.4882(4) 0.3912(5) 0.1683(4) 0.0691(14) Uani 1 d . . . C5 C 0.5527(3) 0.3086(5) 0.1542(3) 0.0693(14) Uani 1 d . . . C6 C 0.5262(3) 0.2042(5) 0.1360(3) 0.0614(13) Uani 1 d . . . C7 C 0.4305(3) 0.1815(4) 0.1340(3) 0.0475(10) Uani 1 d . . . C8 C 0.2904(3) 0.1099(3) 0.1277(2) 0.0393(8) Uani 1 d . . . C9 C 0.2090(3) 0.0397(3) 0.1186(2) 0.0417(9) Uani 1 d . . . C10 C 0.2079(4) -0.0739(4) 0.1170(3) 0.0553(11) Uani 1 d . . . C11 C 0.1251(4) -0.1289(4) 0.1107(3) 0.0647(14) Uani 1 d . . . C12 C 0.0438(3) -0.0706(4) 0.1048(3) 0.0562(11) Uani 1 d . . . C13 C 0.0483(3) 0.0424(3) 0.1066(3) 0.0472(10) Uani 1 d . . . C14 C 0.1407(3) 0.1872(4) 0.3277(3) 0.0497(10) Uani 1 d . . . C15 C 0.1009(4) 0.1669(4) 0.4055(3) 0.0643(13) Uani 1 d . . . C16 C 0.0078(4) 0.1920(5) 0.4147(3) 0.0671(14) Uani 1 d . . . C17 C -0.0425(4) 0.2343(4) 0.3449(3) 0.0557(11) Uani 1 d . . . C18 C 0.0000(3) 0.2515(3) 0.2673(3) 0.0417(9) Uani 1 d . . . C19 C -0.0495(3) 0.2936(3) 0.1888(3) 0.0413(9) Uani 1 d . . . C20 C -0.1418(3) 0.3237(4) 0.1783(3) 0.0543(11) Uani 1 d . . . C21 C -0.1749(3) 0.3626(4) 0.0990(4) 0.0608(13) Uani 1 d . . . C22 C -0.1169(3) 0.3715(3) 0.0312(3) 0.0498(10) Uani 1 d . . . C23 C -0.0251(3) 0.3392(3) 0.0434(2) 0.0395(8) Uani 1 d . . . C24 C 0.0472(3) 0.3439(3) -0.0206(2) 0.0379(8) Uani 1 d . . . C25 C 0.0321(3) 0.3800(3) -0.1047(3) 0.0496(10) Uani 1 d . . . C26 C 0.1051(4) 0.3835(4) -0.1590(3) 0.0594(12) Uani 1 d . . . C27 C 0.1920(4) 0.3495(4) -0.1292(3) 0.0651(13) Uani 1 d . . . C28 C 0.2031(3) 0.3125(4) -0.0454(3) 0.0545(11) Uani 1 d . . . O1 O 0.7408(6) 0.1074(6) 0.1143(8) 0.260(5) Uani 1 d . . . O2 O 0.8239(4) -0.0301(8) 0.0809(4) 0.190(4) Uani 1 d . . . O3 O 0.7932(6) -0.0124(10) 0.2163(4) 0.244(5) Uani 1 d . . . O4 O 0.6758(4) -0.0487(6) 0.1201(6) 0.197(4) Uani 1 d . . . H13 H -0.005(3) 0.082(3) 0.102(2) 0.041(11) Uiso 1 d . . . H22 H -0.138(3) 0.402(3) -0.022(3) 0.047(11) Uiso 1 d . . . H28 H 0.260(4) 0.291(5) -0.024(4) 0.085(18) Uiso 1 d . . . H25 H -0.026(3) 0.400(4) -0.127(3) 0.059(13) Uiso 1 d . . . H14 H 0.200(3) 0.169(4) 0.321(3) 0.049(12) Uiso 1 d . . . H9 H 0.353(3) 0.421(4) 0.174(3) 0.052(13) Uiso 1 d . . . H10 H 0.265(3) -0.108(4) 0.125(3) 0.059(13) Uiso 1 d . . . H26 H 0.099(3) 0.408(4) -0.213(3) 0.053(12) Uiso 1 d . . . H12 H -0.018(3) -0.104(4) 0.100(3) 0.067(14) Uiso 1 d . . . H20 H -0.177(3) 0.322(4) 0.220(3) 0.055(13) Uiso 1 d . . . H1 H 0.416(3) -0.077(5) 0.153(3) 0.079(16) Uiso 1 d . . . H6 H 0.572(4) 0.147(4) 0.128(3) 0.067(14) Uiso 1 d . . . H27 H 0.245(4) 0.352(5) -0.173(4) 0.10(2) Uiso 1 d . . . H4 H 0.505(3) 0.458(4) 0.182(3) 0.059(14) Uiso 1 d . . . H21 H -0.237(4) 0.382(4) 0.092(3) 0.078(16) Uiso 1 d . . . H15 H 0.141(4) 0.135(5) 0.450(4) 0.091(18) Uiso 1 d . . . H17 H -0.109(4) 0.258(4) 0.350(4) 0.078(16) Uiso 1 d . . . H5 H 0.621(4) 0.327(5) 0.155(4) 0.091(17) Uiso 1 d . . . H11 H 0.124(4) -0.203(6) 0.113(4) 0.10(2) Uiso 1 d . . . H16 H -0.020(4) 0.168(6) 0.473(4) 0.12(2) Uiso 1 d . . . H1B H 0.484(4) -0.005(4) 0.099(3) 0.060(14) Uiso 1 d . . . H1A H 0.395(4) -0.048(5) 0.040(4) 0.10(2) Uiso 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.03010(16) 0.03443(17) 0.03493(17) 0.00055(12) -0.00239(11) 0.00441(12) Cl1 0.0439(5) 0.0380(5) 0.0520(6) -0.0010(4) -0.0070(4) 0.0032(4) Cl2 0.0531(6) 0.0683(8) 0.0728(8) -0.0064(6) 0.0190(6) 0.0017(6) N1 0.0430(19) 0.050(2) 0.0483(19) 0.0103(16) 0.0060(15) 0.0178(16) N2 0.0343(16) 0.0401(18) 0.0404(17) 0.0041(14) -0.0014(13) 0.0042(13) N3 0.0405(18) 0.0389(17) 0.0355(17) -0.0027(13) -0.0020(13) 0.0033(13) N4 0.0441(17) 0.0343(16) 0.0351(16) -0.0009(13) -0.0009(13) -0.0019(13) N5 0.0324(15) 0.0334(16) 0.0423(17) -0.0026(13) -0.0018(13) 0.0010(12) N6 0.0384(17) 0.0396(17) 0.0386(17) -0.0013(14) 0.0011(14) 0.0079(14) C1 0.065(3) 0.063(3) 0.082(4) 0.009(3) 0.024(3) 0.033(3) C2 0.034(2) 0.056(2) 0.040(2) 0.0121(18) -0.0020(16) 0.0017(17) C3 0.043(2) 0.057(3) 0.067(3) 0.007(2) -0.003(2) -0.003(2) C4 0.049(3) 0.080(4) 0.077(4) 0.009(3) -0.003(2) -0.019(3) C5 0.037(2) 0.104(4) 0.067(3) 0.021(3) 0.003(2) -0.003(3) C6 0.036(2) 0.091(4) 0.058(3) 0.027(3) 0.007(2) 0.010(2) C7 0.040(2) 0.062(3) 0.041(2) 0.0176(19) 0.0030(17) 0.012(2) C8 0.040(2) 0.040(2) 0.038(2) 0.0059(16) -0.0004(16) 0.0097(16) C9 0.048(2) 0.041(2) 0.036(2) -0.0009(16) -0.0027(16) 0.0090(17) C10 0.061(3) 0.043(2) 0.062(3) -0.003(2) -0.008(2) 0.012(2) C11 0.082(4) 0.037(3) 0.074(3) -0.006(2) -0.013(3) -0.003(2) C12 0.057(3) 0.047(3) 0.064(3) -0.007(2) -0.008(2) -0.010(2) C13 0.047(2) 0.042(2) 0.051(2) -0.0066(19) -0.0100(19) 0.0008(19) C14 0.057(3) 0.047(2) 0.044(2) 0.0030(19) -0.005(2) -0.003(2) C15 0.079(4) 0.068(3) 0.045(3) 0.013(2) -0.009(2) -0.007(3) C16 0.084(4) 0.071(3) 0.048(3) 0.002(2) 0.012(3) -0.017(3) C17 0.060(3) 0.055(3) 0.054(3) -0.001(2) 0.011(2) -0.013(2) C18 0.042(2) 0.036(2) 0.047(2) -0.0051(16) 0.0037(17) -0.0073(16) C19 0.037(2) 0.037(2) 0.051(2) -0.0037(17) 0.0040(17) -0.0048(16) C20 0.035(2) 0.058(3) 0.071(3) -0.002(2) 0.012(2) 0.0003(19) C21 0.030(2) 0.064(3) 0.089(4) 0.001(3) 0.000(2) 0.005(2) C22 0.038(2) 0.046(2) 0.064(3) 0.001(2) -0.014(2) 0.0032(18) C23 0.040(2) 0.0309(19) 0.046(2) -0.0040(16) -0.0107(17) 0.0005(15) C24 0.038(2) 0.0338(19) 0.041(2) -0.0027(16) -0.0053(16) 0.0041(15) C25 0.059(3) 0.041(2) 0.047(2) -0.0003(18) -0.017(2) 0.004(2) C26 0.079(3) 0.065(3) 0.034(2) 0.003(2) 0.000(2) 0.012(3) C27 0.071(3) 0.075(3) 0.051(3) 0.008(2) 0.016(2) 0.022(3) C28 0.053(3) 0.065(3) 0.046(2) 0.006(2) 0.005(2) 0.017(2) O1 0.166(7) 0.098(5) 0.518(18) 0.002(8) 0.025(9) 0.011(5) O2 0.114(4) 0.363(11) 0.094(4) -0.025(5) 0.029(3) 0.089(6) O3 0.193(7) 0.457(16) 0.080(4) 0.004(6) -0.005(4) -0.008(9) O4 0.090(4) 0.186(7) 0.311(10) 0.096(6) -0.043(5) -0.050(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ru N6 80.08(12) . . ? N5 Ru N3 98.09(12) . . ? N6 Ru N3 95.55(12) . . ? N5 Ru N4 79.64(12) . . ? N6 Ru N4 159.69(12) . . ? N3 Ru N4 86.32(12) . . ? N5 Ru N2 174.37(12) . . ? N6 Ru N2 96.45(12) . . ? N3 Ru N2 77.74(12) . . ? N4 Ru N2 103.69(12) . . ? N5 Ru Cl1 87.49(9) . . ? N6 Ru Cl1 88.89(9) . . ? N3 Ru Cl1 173.38(9) . . ? N4 Ru Cl1 91.21(9) . . ? N2 Ru Cl1 96.92(9) . . ? O2 Cl2 O3 108.8(5) . . ? O2 Cl2 O1 105.6(6) . . ? O3 Cl2 O1 112.9(7) . . ? O2 Cl2 O4 114.5(6) . . ? O3 Cl2 O4 112.1(5) . . ? O1 Cl2 O4 102.8(5) . . ? C8 N1 C7 106.8(3) . . ? C8 N1 C1 128.1(4) . . ? C7 N1 C1 125.2(4) . . ? C8 N2 C2 106.3(3) . . ? C8 N2 Ru 113.8(2) . . ? C2 N2 Ru 138.9(3) . . ? C13 N3 C9 118.0(3) . . ? C13 N3 Ru 124.5(3) . . ? C9 N3 Ru 117.0(3) . . ? C14 N4 C18 118.4(3) . . ? C14 N4 Ru 128.6(3) . . ? C18 N4 Ru 113.0(2) . . ? C23 N5 C19 121.5(3) . . ? C23 N5 Ru 118.7(3) . . ? C19 N5 Ru 119.6(3) . . ? C28 N6 C24 117.9(3) . . ? C28 N6 Ru 128.8(3) . . ? C24 N6 Ru 113.3(2) . . ? N1 C1 H1 111(3) . . ? N1 C1 H1B 102(3) . . ? H1 C1 H1B 107(4) . . ? N1 C1 H1A 108(3) . . ? H1 C1 H1A 116(4) . . ? H1B C1 H1A 112(4) . . ? C3 C2 C7 121.1(4) . . ? C3 C2 N2 131.0(4) . . ? C7 C2 N2 107.9(4) . . ? C4 C3 C2 116.7(5) . . ? C4 C3 H9 123(3) . . ? C2 C3 H9 120(3) . . ? C3 C4 C5 122.0(6) . . ? C3 C4 H4 115(3) . . ? C5 C4 H4 122(3) . . ? C6 C5 C4 121.7(5) . . ? C6 C5 H5 119(3) . . ? C4 C5 H5 119(3) . . ? C5 C6 C7 117.2(5) . . ? C5 C6 H6 121(3) . . ? C7 C6 H6 122(3) . . ? N1 C7 C2 107.1(3) . . ? N1 C7 C6 131.6(4) . . ? C2 C7 C6 121.2(5) . . ? N2 C8 N1 112.0(3) . . ? N2 C8 C9 118.1(3) . . ? N1 C8 C9 129.9(4) . . ? N3 C9 C10 120.7(4) . . ? N3 C9 C8 112.5(3) . . ? C10 C9 C8 126.7(4) . . ? C11 C10 C9 120.0(4) . . ? C11 C10 H10 124(3) . . ? C9 C10 H10 116(3) . . ? C10 C11 C12 119.5(4) . . ? C10 C11 H11 120(4) . . ? C12 C11 H11 120(4) . . ? C11 C12 C13 118.4(4) . . ? C11 C12 H12 124(3) . . ? C13 C12 H12 117(3) . . ? N3 C13 C12 123.3(4) . . ? N3 C13 H13 117(3) . . ? C12 C13 H13 120(3) . . ? N4 C14 C15 122.4(5) . . ? N4 C14 H14 118(3) . . ? C15 C14 H14 120(3) . . ? C14 C15 C16 119.5(5) . . ? C14 C15 H15 116(3) . . ? C16 C15 H15 125(3) . . ? C17 C16 C15 118.6(5) . . ? C17 C16 H16 125(4) . . ? C15 C16 H16 116(4) . . ? C16 C17 C18 119.9(5) . . ? C16 C17 H17 121(3) . . ? C18 C17 H17 119(3) . . ? N4 C18 C17 121.2(4) . . ? N4 C18 C19 115.5(3) . . ? C17 C18 C19 123.4(4) . . ? N5 C19 C20 119.8(4) . . ? N5 C19 C18 112.1(3) . . ? C20 C19 C18 128.0(4) . . ? C21 C20 C19 119.1(4) . . ? C21 C20 H20 119(3) . . ? C19 C20 H20 121(3) . . ? C22 C21 C20 120.6(4) . . ? C22 C21 H21 120(3) . . ? C20 C21 H21 119(3) . . ? C21 C22 C23 118.9(4) . . ? C21 C22 H22 121(2) . . ? C23 C22 H22 120(2) . . ? N5 C23 C22 120.1(4) . . ? N5 C23 C24 113.2(3) . . ? C22 C23 C24 126.7(4) . . ? N6 C24 C25 121.2(4) . . ? N6 C24 C23 114.7(3) . . ? C25 C24 C23 124.1(4) . . ? C26 C25 C24 119.6(4) . . ? C26 C25 H25 118(3) . . ? C24 C25 H25 122(3) . . ? C25 C26 C27 119.6(4) . . ? C25 C26 H26 122(3) . . ? C27 C26 H26 118(3) . . ? C28 C27 C26 118.5(5) . . ? C28 C27 H27 124(3) . . ? C26 C27 H27 117(3) . . ? N6 C28 C27 123.2(4) . . ? N6 C28 H28 116(4) . . ? C27 C28 H28 120(4) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru N5 1.945(3) . ? Ru N6 2.058(3) . ? Ru N3 2.060(3) . ? Ru N4 2.066(3) . ? Ru N2 2.099(3) . ? Ru Cl1 2.4229(10) . ? Cl2 O2 1.323(5) . ? Cl2 O3 1.347(7) . ? Cl2 O1 1.355(8) . ? Cl2 O4 1.358(5) . ? N1 C8 1.358(5) . ? N1 C7 1.378(6) . ? N1 C1 1.460(6) . ? N2 C8 1.330(5) . ? N2 C2 1.395(5) . ? N3 C13 1.335(5) . ? N3 C9 1.363(5) . ? N4 C14 1.341(5) . ? N4 C18 1.368(5) . ? N5 C23 1.352(5) . ? N5 C19 1.353(5) . ? N6 C28 1.343(5) . ? N6 C24 1.371(5) . ? C1 H1 1.06(5) . ? C1 H1B 0.91(5) . ? C1 H1A 1.06(6) . ? C2 C3 1.385(6) . ? C2 C7 1.393(6) . ? C3 C4 1.383(7) . ? C3 H9 0.86(4) . ? C4 C5 1.391(8) . ? C4 H4 0.87(5) . ? C5 C6 1.352(8) . ? C5 H5 1.01(6) . ? C6 C7 1.404(6) . ? C6 H6 0.96(5) . ? C8 C9 1.451(5) . ? C9 C10 1.382(6) . ? C10 C11 1.367(7) . ? C10 H10 0.92(5) . ? C11 C12 1.368(7) . ? C11 H11 0.90(7) . ? C12 C13 1.377(6) . ? C12 H12 0.98(5) . ? C13 H13 0.90(4) . ? C14 C15 1.379(6) . ? C14 H14 0.89(4) . ? C15 C16 1.388(8) . ? C15 H15 0.96(6) . ? C16 C17 1.373(7) . ? C16 H16 1.05(7) . ? C17 C18 1.389(6) . ? C17 H17 1.01(5) . ? C18 C19 1.471(6) . ? C19 C20 1.382(6) . ? C20 C21 1.380(7) . ? C20 H20 0.84(4) . ? C21 C22 1.376(7) . ? C21 H21 0.93(5) . ? C22 C23 1.383(5) . ? C22 H22 0.94(4) . ? C23 C24 1.471(5) . ? C24 C25 1.380(5) . ? C25 C26 1.377(7) . ? C25 H25 0.92(5) . ? C26 C27 1.377(7) . ? C26 H26 0.89(4) . ? C27 C28 1.375(6) . ? C27 H27 1.04(6) . ? C28 H28 0.90(6) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Ru N2 C8 -39.5(13) . . . . ? N6 Ru N2 C8 -91.2(3) . . . . ? N3 Ru N2 C8 3.1(3) . . . . ? N4 Ru N2 C8 86.2(3) . . . . ? Cl1 Ru N2 C8 179.1(2) . . . . ? N5 Ru N2 C2 127.2(12) . . . . ? N6 Ru N2 C2 75.5(4) . . . . ? N3 Ru N2 C2 169.8(4) . . . . ? N4 Ru N2 C2 -107.1(4) . . . . ? Cl1 Ru N2 C2 -14.2(4) . . . . ? N5 Ru N3 C13 -9.7(3) . . . . ? N6 Ru N3 C13 -90.4(3) . . . . ? N4 Ru N3 C13 69.3(3) . . . . ? N2 Ru N3 C13 174.2(3) . . . . ? Cl1 Ru N3 C13 137.6(7) . . . . ? N5 Ru N3 C9 179.0(3) . . . . ? N6 Ru N3 C9 98.3(3) . . . . ? N4 Ru N3 C9 -102.0(3) . . . . ? N2 Ru N3 C9 2.9(3) . . . . ? Cl1 Ru N3 C9 -33.7(9) . . . . ? N5 Ru N4 C14 176.0(4) . . . . ? N6 Ru N4 C14 173.2(3) . . . . ? N3 Ru N4 C14 77.1(3) . . . . ? N2 Ru N4 C14 0.7(4) . . . . ? Cl1 Ru N4 C14 -96.7(3) . . . . ? N5 Ru N4 C18 -1.9(2) . . . . ? N6 Ru N4 C18 -4.7(5) . . . . ? N3 Ru N4 C18 -100.8(3) . . . . ? N2 Ru N4 C18 -177.2(2) . . . . ? Cl1 Ru N4 C18 85.3(2) . . . . ? N6 Ru N5 C23 -2.4(3) . . . . ? N3 Ru N5 C23 -96.7(3) . . . . ? N4 Ru N5 C23 178.6(3) . . . . ? N2 Ru N5 C23 -54.8(13) . . . . ? Cl1 Ru N5 C23 86.9(3) . . . . ? N6 Ru N5 C19 -178.0(3) . . . . ? N3 Ru N5 C19 87.7(3) . . . . ? N4 Ru N5 C19 3.0(3) . . . . ? N2 Ru N5 C19 129.6(12) . . . . ? Cl1 Ru N5 C19 -88.7(3) . . . . ? N5 Ru N6 C28 -179.7(4) . . . . ? N3 Ru N6 C28 -82.4(4) . . . . ? N4 Ru N6 C28 -176.8(4) . . . . ? N2 Ru N6 C28 -4.1(4) . . . . ? Cl1 Ru N6 C28 92.7(4) . . . . ? N5 Ru N6 C24 1.9(2) . . . . ? N3 Ru N6 C24 99.1(3) . . . . ? N4 Ru N6 C24 4.7(5) . . . . ? N2 Ru N6 C24 177.4(3) . . . . ? Cl1 Ru N6 C24 -85.8(2) . . . . ? C8 N2 C2 C3 -178.7(4) . . . . ? Ru N2 C2 C3 14.0(7) . . . . ? C8 N2 C2 C7 -0.1(4) . . . . ? Ru N2 C2 C7 -167.4(3) . . . . ? C7 C2 C3 C4 -0.1(7) . . . . ? N2 C2 C3 C4 178.4(4) . . . . ? C2 C3 C4 C5 -0.9(8) . . . . ? C3 C4 C5 C6 1.8(8) . . . . ? C4 C5 C6 C7 -1.6(7) . . . . ? C8 N1 C7 C2 -0.5(4) . . . . ? C1 N1 C7 C2 179.4(4) . . . . ? C8 N1 C7 C6 178.4(4) . . . . ? C1 N1 C7 C6 -1.7(7) . . . . ? C3 C2 C7 N1 179.2(4) . . . . ? N2 C2 C7 N1 0.3(4) . . . . ? C3 C2 C7 C6 0.2(6) . . . . ? N2 C2 C7 C6 -178.7(4) . . . . ? C5 C6 C7 N1 -178.0(4) . . . . ? C5 C6 C7 C2 0.7(6) . . . . ? C2 N2 C8 N1 -0.3(4) . . . . ? Ru N2 C8 N1 170.7(2) . . . . ? C2 N2 C8 C9 -179.4(3) . . . . ? Ru N2 C8 C9 -8.4(4) . . . . ? C7 N1 C8 N2 0.5(4) . . . . ? C1 N1 C8 N2 -179.4(4) . . . . ? C7 N1 C8 C9 179.5(4) . . . . ? C1 N1 C8 C9 -0.5(7) . . . . ? C13 N3 C9 C10 -1.7(6) . . . . ? Ru N3 C9 C10 170.1(3) . . . . ? C13 N3 C9 C8 -179.6(3) . . . . ? Ru N3 C9 C8 -7.8(4) . . . . ? N2 C8 C9 N3 10.8(5) . . . . ? N1 C8 C9 N3 -168.2(4) . . . . ? N2 C8 C9 C10 -167.0(4) . . . . ? N1 C8 C9 C10 14.1(7) . . . . ? N3 C9 C10 C11 0.4(7) . . . . ? C8 C9 C10 C11 178.0(4) . . . . ? C9 C10 C11 C12 0.9(8) . . . . ? C10 C11 C12 C13 -0.9(8) . . . . ? C9 N3 C13 C12 1.8(6) . . . . ? Ru N3 C13 C12 -169.4(3) . . . . ? C11 C12 C13 N3 -0.5(7) . . . . ? C18 N4 C14 C15 -1.4(6) . . . . ? Ru N4 C14 C15 -179.2(3) . . . . ? N4 C14 C15 C16 -0.6(7) . . . . ? C14 C15 C16 C17 1.4(8) . . . . ? C15 C16 C17 C18 -0.2(7) . . . . ? C14 N4 C18 C17 2.6(5) . . . . ? Ru N4 C18 C17 -179.3(3) . . . . ? C14 N4 C18 C19 -177.5(3) . . . . ? Ru N4 C18 C19 0.7(4) . . . . ? C16 C17 C18 N4 -1.8(6) . . . . ? C16 C17 C18 C19 178.3(4) . . . . ? C23 N5 C19 C20 1.8(6) . . . . ? Ru N5 C19 C20 177.2(3) . . . . ? C23 N5 C19 C18 -178.8(3) . . . . ? Ru N5 C19 C18 -3.4(4) . . . . ? N4 C18 C19 N5 1.6(5) . . . . ? C17 C18 C19 N5 -178.4(4) . . . . ? N4 C18 C19 C20 -179.0(4) . . . . ? C17 C18 C19 C20 0.9(6) . . . . ? N5 C19 C20 C21 -1.3(6) . . . . ? C18 C19 C20 C21 179.4(4) . . . . ? C19 C20 C21 C22 0.0(7) . . . . ? C20 C21 C22 C23 1.0(7) . . . . ? C19 N5 C23 C22 -0.8(5) . . . . ? Ru N5 C23 C22 -176.2(3) . . . . ? C19 N5 C23 C24 177.9(3) . . . . ? Ru N5 C23 C24 2.5(4) . . . . ? C21 C22 C23 N5 -0.6(6) . . . . ? C21 C22 C23 C24 -179.1(4) . . . . ? C28 N6 C24 C25 -0.3(6) . . . . ? Ru N6 C24 C25 178.4(3) . . . . ? C28 N6 C24 C23 -179.8(4) . . . . ? Ru N6 C24 C23 -1.1(4) . . . . ? N5 C23 C24 N6 -0.7(5) . . . . ? C22 C23 C24 N6 177.8(4) . . . . ? N5 C23 C24 C25 179.7(3) . . . . ? C22 C23 C24 C25 -1.7(6) . . . . ? N6 C24 C25 C26 -0.9(6) . . . . ? C23 C24 C25 C26 178.5(4) . . . . ? C24 C25 C26 C27 0.9(7) . . . . ? C25 C26 C27 C28 0.2(8) . . . . ? C24 N6 C28 C27 1.5(7) . . . . ? Ru N6 C28 C27 -176.9(4) . . . . ? C26 C27 C28 N6 -1.5(8) . . . . ?