#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/8/8000072.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_8000072 loop_ _publ_author_name 'Takashi Yoshimura' 'Atsushi Shinohara' 'Masakazu Hirotsu' 'Takumi Konno' _publ_contact_author ; Takashi Yoshimura Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan ; _publ_section_title ; The First RuIIPdII2S3 Metallochelate Ring Formed on a [Ru(bpy)2]2+ Core ; _journal_issue 10 _journal_name_full 'Chemistry Letters' _journal_page_first 1310 _journal_volume 34 _journal_year 2005 _chemical_formula_moiety 'C26 H38 Cl3 N7 O10 Pd2 S3 Ru ' _chemical_formula_sum 'C26 H38 Cl3 N7 O10 Pd2 Ru S3' _[local]_cod_chemical_formula_sum_orig 'C26 H38 Cl3 N7 O10 Pd2 S3 Ru ' _chemical_formula_weight 1125.04 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_H-M 'P -1 ' _cell_angle_alpha 93.93(1) _cell_angle_beta 108.99(2) _cell_angle_gamma 84.12(2) _cell_formula_units_Z 2 _cell_length_a 13.710(4) _cell_length_b 14.199(2) _cell_length_c 11.059(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293.2 _cell_measurement_theta_max 15.0 _cell_measurement_theta_min 14.1 _cell_volume 2023.6(7) _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 2.0' _computing_publication_material 'teXsan Ver. 2.0' _computing_structure_refinement SHELXL97 _computing_structure_solution SIR92 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 9705 _diffrn_reflns_theta_max 27.51 _diffrn_standards_decay_% 0.13 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.658 _exptl_absorpt_correction_T_max 0.780 _exptl_absorpt_correction_T_min 0.730 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.846 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 1116.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.47 _refine_diff_density_min -0.78 _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 469 _refine_ls_number_reflns 9311 _refine_ls_R_factor_gt 0.0578 _refine_ls_shift/su_max -0.0010 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1960 _reflns_number_gt 4840 _reflns_number_total 9311 _reflns_threshold_expression >2.0sigma(I) loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 Pd1 Pd -0.17248(5) -0.17398(5) -0.78295(7) 0.0507(2) Uani 1.00 1 d Pd2 Pd -0.32167(6) -0.39003(5) -0.90298(7) 0.0490(2) Uani 1.00 1 d Ru1 Ru -0.34801(5) -0.19076(5) -1.13620(6) 0.0415(2) Uani 1.00 1 d Cl1 Cl -0.4060(3) -0.4660(2) -0.7872(3) 0.0813(9) Uani 1.00 1 d Cl2 Cl -0.8499(4) -0.2498(5) -1.8582(6) 0.136(2) Uani 1.00 1 d Cl3 Cl -0.8347(2) -0.1244(2) -1.4253(3) 0.0706(7) Uani 1.00 1 d S1 S -0.2942(2) -0.0949(2) -0.9444(2) 0.0526(6) Uani 1.00 1 d S2 S -0.2878(2) -0.2681(2) -0.7528(2) 0.0516(6) Uani 1.00 1 d S3 S -0.2452(2) -0.3225(2) -1.0253(2) 0.0525(6) Uani 1.00 1 d O1 O -0.917(2) -0.279(1) -1.806(2) 0.25(1) Uani 1.00 1 d O2 O -0.867(2) -0.302(3) -1.976(2) 0.40(2) Uani 1.00 1 d O3 O -0.868(2) -0.160(2) -1.882(5) 0.45(3) Uani 1.00 1 d O4 O -0.750(1) -0.278(1) -1.804(2) 0.246(10) Uani 1.00 1 d O5 O -0.9135(9) -0.088(1) -1.522(1) 0.188(7) Uani 1.00 1 d O6 O -0.8638(9) -0.166(1) -1.342(1) 0.207(8) Uani 1.00 1 d O7 O -0.785(2) -0.058(2) -1.365(2) 0.33(2) Uani 1.00 1 d O8 O -0.761(2) -0.160(2) -1.459(2) 0.30(2) Uani 1.00 1 d O9 O -0.844(1) -0.415(1) -0.360(2) 0.208(7) Uani 1.00 1 d O10 O -0.835(2) -0.442(2) -0.613(2) 0.27(1) Uani 1.00 1 d N1 N -0.4206(6) -0.2677(5) -1.3005(7) 0.046(2) Uani 1.00 1 d N2 N -0.4801(5) -0.2209(5) -1.0994(7) 0.044(2) Uani 1.00 1 d N3 N -0.4178(6) -0.0698(5) -1.2335(7) 0.049(2) Uani 1.00 1 d N4 N -0.2335(6) -0.1557(6) -1.2062(7) 0.050(2) Uani 1.00 1 d N5 N -0.0685(7) -0.0806(7) -0.7961(9) 0.067(2) Uani 1.00 1 d N6 N -0.0592(7) -0.2486(8) -0.6407(9) 0.078(3) Uani 1.00 1 d N7 N -0.3450(8) -0.5029(6) -1.0359(9) 0.073(3) Uani 1.00 1 d C1 C -0.5179(8) -0.2916(7) -1.3107(9) 0.054(2) Uani 1.00 1 d C2 C -0.5766(10) -0.3387(9) -1.417(1) 0.084(4) Uani 1.00 1 d C3 C -0.539(1) -0.363(1) -1.516(1) 0.099(4) Uani 1.00 1 d C4 C -0.441(1) -0.3417(9) -1.507(1) 0.083(4) Uani 1.00 1 d C5 C -0.3850(9) -0.2922(7) -1.3975(10) 0.060(3) Uani 1.00 1 d C6 C -0.5501(7) -0.2662(6) -1.1975(8) 0.048(2) Uani 1.00 1 d C7 C -0.6454(8) -0.2832(8) -1.192(1) 0.064(3) Uani 1.00 1 d C8 C -0.6685(8) -0.2576(8) -1.079(1) 0.070(3) Uani 1.00 1 d C9 C -0.5975(8) -0.2127(8) -0.9801(10) 0.061(3) Uani 1.00 1 d C10 C -0.5045(7) -0.1957(7) -0.9938(9) 0.054(2) Uani 1.00 1 d C11 C -0.3602(8) -0.0299(7) -1.2951(9) 0.053(2) Uani 1.00 1 d C12 C -0.3975(10) 0.0528(8) -1.362(1) 0.070(3) Uani 1.00 1 d C13 C -0.494(1) 0.0942(8) -1.367(1) 0.077(3) Uani 1.00 1 d C14 C -0.5521(9) 0.0508(8) -1.310(1) 0.073(3) Uani 1.00 1 d C15 C -0.5146(8) -0.0283(7) -1.2455(9) 0.058(2) Uani 1.00 1 d C16 C -0.2607(8) -0.0806(7) -1.2828(9) 0.056(2) Uani 1.00 1 d C17 C -0.1953(10) -0.0569(8) -1.347(1) 0.072(3) Uani 1.00 1 d C18 C -0.101(1) -0.1070(9) -1.332(1) 0.076(3) Uani 1.00 1 d C19 C -0.0748(9) -0.1800(9) -1.254(1) 0.077(3) Uani 1.00 1 d C20 C -0.1405(8) -0.2028(8) -1.190(1) 0.066(3) Uani 1.00 1 d C21 C -0.2154(9) -0.0006(7) -0.956(1) 0.070(3) Uani 1.00 1 d C22 C -0.1026(9) -0.0346(8) -0.920(1) 0.069(3) Uani 1.00 1 d C23 C -0.202(1) -0.3224(10) -0.609(1) 0.084(4) Uani 1.00 1 d C24 C -0.096(1) -0.338(1) -0.613(2) 0.119(6) Uani 1.00 1 d C25 C -0.237(1) -0.4253(8) -1.132(1) 0.074(3) Uani 1.00 1 d C26 C -0.329(1) -0.4792(8) -1.1595(10) 0.077(3) Uani 1.00 1 d H1 H -0.6434 -0.3559 -1.4249 0.0997 Uiso 1.00 1 calc H2 H -0.5770 -0.3932 -1.5912 0.1226 Uiso 1.00 1 calc H3 H -0.4114 -0.3627 -1.5724 0.1004 Uiso 1.00 1 calc H4 H -0.3171 -0.2769 -1.3914 0.0759 Uiso 1.00 1 calc H5 H -0.6933 -0.3122 -1.2589 0.0784 Uiso 1.00 1 calc H6 H -0.7331 -0.2686 -1.0718 0.0862 Uiso 1.00 1 calc H7 H -0.6121 -0.1957 -0.9029 0.0725 Uiso 1.00 1 calc H8 H -0.4567 -0.1653 -0.9240 0.0649 Uiso 1.00 1 calc H9 H -0.3573 0.0810 -1.4011 0.0837 Uiso 1.00 1 calc H10 H -0.5201 0.1512 -1.4092 0.0925 Uiso 1.00 1 calc H11 H -0.6202 0.0777 -1.3158 0.0853 Uiso 1.00 1 calc H12 H -0.5554 -0.0549 -1.2066 0.0646 Uiso 1.00 1 calc H13 H -0.2173 -0.0054 -1.4041 0.0867 Uiso 1.00 1 calc H14 H -0.0564 -0.0894 -1.3743 0.0923 Uiso 1.00 1 calc H15 H -0.0109 -0.2181 -1.2434 0.0928 Uiso 1.00 1 calc H16 H -0.1197 -0.2528 -1.1326 0.0772 Uiso 1.00 1 calc H17 H -0.0024 -0.1146 -0.7838 0.0812 Uiso 1.00 1 calc H18 H -0.0611 -0.0329 -0.7282 0.0812 Uiso 1.00 1 calc H19 H -0.2374 0.0205 -1.0406 0.0841 Uiso 1.00 1 calc H20 H -0.2226 0.0511 -0.8989 0.0841 Uiso 1.00 1 calc H21 H -0.0939 -0.0792 -0.9842 0.0848 Uiso 1.00 1 calc H22 H -0.0643 0.0177 -0.9156 0.0848 Uiso 1.00 1 calc H23 H 0.0010 -0.2655 -0.6670 0.0925 Uiso 1.00 1 calc H24 H -0.0377 -0.2092 -0.5638 0.0925 Uiso 1.00 1 calc H25 H -0.2037 -0.2851 -0.5372 0.0973 Uiso 1.00 1 calc H26 H -0.2228 -0.3840 -0.6049 0.0973 Uiso 1.00 1 calc H27 H -0.0912 -0.3822 -0.6750 0.1199 Uiso 1.00 1 calc H28 H -0.0521 -0.3552 -0.5300 0.1199 Uiso 1.00 1 calc H29 H -0.2982 -0.5562 -0.9998 0.0881 Uiso 1.00 1 calc H30 H -0.4145 -0.5211 -1.0538 0.0881 Uiso 1.00 1 calc H31 H -0.1793 -0.4649 -1.0955 0.0923 Uiso 1.00 1 calc H32 H -0.2381 -0.4035 -1.2120 0.0923 Uiso 1.00 1 calc H33 H -0.3203 -0.5368 -1.2059 0.0869 Uiso 1.00 1 calc H34 H -0.3905 -0.4434 -1.2092 0.0869 Uiso 1.00 1 calc 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 Pd1 0.0416(4) 0.0591(5) 0.0516(4) -0.0125(3) 0.0146(3) -0.0061(3) Pd2 0.0611(5) 0.0435(4) 0.0452(4) -0.0066(3) 0.0208(3) -0.0015(3) Ru1 0.0411(4) 0.0432(4) 0.0445(4) -0.0072(3) 0.0196(3) -0.0029(3) Cl1 0.121(3) 0.074(2) 0.066(2) -0.042(2) 0.047(2) -0.011(1) Cl2 0.112(3) 0.192(5) 0.133(4) 0.004(3) 0.078(3) 0.034(4) Cl3 0.052(1) 0.100(2) 0.061(2) -0.014(1) 0.018(1) 0.001(1) S1 0.048(1) 0.056(1) 0.053(1) -0.010(1) 0.016(1) -0.009(1) S2 0.051(1) 0.059(1) 0.047(1) -0.015(1) 0.018(1) -0.008(1) S3 0.054(1) 0.053(1) 0.055(1) 0.005(1) 0.027(1) 0.004(1) O1 0.28(2) 0.31(2) 0.29(2) -0.09(2) 0.24(2) -0.03(2) O2 0.30(3) 0.77(7) 0.16(2) -0.20(4) 0.07(2) 0.00(3) O3 0.28(3) 0.29(3) 0.85(8) 0.13(2) 0.26(4) 0.41(4) O4 0.11(1) 0.24(2) 0.35(3) 0.07(1) 0.05(1) 0.04(2) O5 0.086(8) 0.25(2) 0.20(1) -0.049(9) -0.030(8) 0.14(1) O6 0.085(8) 0.34(2) 0.22(1) 0.02(1) 0.060(9) 0.19(2) O7 0.46(4) 0.34(3) 0.19(2) -0.31(3) 0.02(2) -0.03(2) O8 0.33(3) 0.40(3) 0.24(2) 0.22(3) 0.22(2) 0.13(2) O9 0.17(1) 0.19(2) 0.22(2) -0.08(1) 0.00(1) -0.01(1) O10 0.27(2) 0.29(3) 0.29(2) 0.06(2) 0.14(2) 0.07(2) N1 0.061(5) 0.040(4) 0.042(4) -0.003(3) 0.021(4) 0.004(3) N2 0.046(4) 0.046(4) 0.044(4) -0.008(3) 0.021(3) 0.000(3) N3 0.057(5) 0.040(4) 0.047(4) -0.009(3) 0.013(4) -0.006(3) N4 0.044(4) 0.062(5) 0.050(4) -0.008(4) 0.024(3) 0.001(4) N5 0.053(5) 0.078(6) 0.071(6) -0.017(4) 0.019(4) 0.008(5) N6 0.048(5) 0.101(8) 0.079(6) -0.009(5) 0.007(5) 0.017(6) N7 0.113(8) 0.047(5) 0.067(6) -0.020(5) 0.039(5) -0.008(4) C1 0.063(6) 0.047(5) 0.050(5) -0.006(4) 0.015(5) 0.000(4) C2 0.082(8) 0.096(9) 0.073(8) -0.048(7) 0.019(6) -0.031(7) C3 0.12(1) 0.10(1) 0.070(8) -0.024(9) 0.026(8) -0.042(7) C4 0.11(1) 0.089(9) 0.056(7) -0.010(8) 0.035(7) -0.011(6) C5 0.079(7) 0.055(6) 0.060(6) -0.010(5) 0.040(5) -0.002(5) C6 0.047(5) 0.051(5) 0.048(5) -0.010(4) 0.018(4) 0.001(4) C7 0.062(6) 0.062(6) 0.074(7) -0.017(5) 0.027(5) -0.007(5) C8 0.047(6) 0.073(7) 0.101(9) -0.005(5) 0.039(6) 0.001(6) C9 0.059(6) 0.073(7) 0.058(6) -0.003(5) 0.029(5) 0.005(5) C10 0.049(5) 0.069(6) 0.047(5) -0.004(5) 0.020(4) -0.005(4) C11 0.063(6) 0.049(5) 0.048(5) -0.016(5) 0.016(4) 0.003(4) C12 0.089(9) 0.057(6) 0.067(7) -0.009(6) 0.026(6) 0.012(5) C13 0.11(1) 0.052(6) 0.068(7) 0.004(6) 0.021(7) 0.015(5) C14 0.080(8) 0.058(7) 0.072(7) 0.005(6) 0.014(6) -0.001(6) C15 0.055(6) 0.055(6) 0.057(6) 0.000(5) 0.012(5) -0.003(5) C16 0.065(6) 0.052(6) 0.058(6) -0.016(5) 0.030(5) -0.004(5) C17 0.084(8) 0.071(7) 0.079(8) -0.025(6) 0.045(7) 0.006(6) C18 0.086(9) 0.074(8) 0.089(8) -0.030(7) 0.051(7) -0.008(7) C19 0.055(7) 0.090(9) 0.092(9) -0.012(6) 0.038(6) -0.024(7) C20 0.050(6) 0.079(7) 0.080(7) -0.010(5) 0.035(5) 0.000(6) C21 0.063(7) 0.051(6) 0.090(8) -0.018(5) 0.011(6) 0.006(6) C22 0.066(7) 0.064(7) 0.086(8) -0.029(5) 0.032(6) -0.014(6) C23 0.086(9) 0.12(1) 0.045(6) -0.042(8) 0.008(6) 0.008(6) C24 0.064(8) 0.15(1) 0.13(1) -0.026(9) -0.002(8) 0.07(1) C25 0.097(9) 0.062(7) 0.074(7) 0.011(6) 0.047(7) 0.000(6) C26 0.12(1) 0.060(7) 0.053(6) 0.003(7) 0.039(7) -0.013(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.999 1.007 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, 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_publ_flag S1 PD1 S2 93.74(9) yes S1 PD1 N5 87.2(2) yes S1 PD1 N6 177.9(3) yes S2 PD1 N5 174.8(3) yes S2 PD1 N6 86.9(3) yes N5 PD1 N6 92.3(4) yes CL1 PD2 S2 91.4(1) yes CL1 PD2 S3 176.48(9) yes CL1 PD2 N7 89.4(3) yes S2 PD2 S3 91.96(10) yes S2 PD2 N7 177.3(3) yes S3 PD2 N7 87.3(3) yes S1 RU1 S3 89.58(8) yes S1 RU1 N1 169.9(2) yes S1 RU1 N2 91.9(2) yes S1 RU1 N3 88.6(2) yes S1 RU1 N4 95.2(2) yes S3 RU1 N1 95.5(2) yes S3 RU1 N2 94.0(2) yes S3 RU1 N3 171.8(3) yes S3 RU1 N4 93.6(2) yes N1 RU1 N2 79.0(3) yes N1 RU1 N3 87.6(3) yes N1 RU1 N4 93.3(3) yes N2 RU1 N3 94.1(3) yes N2 RU1 N4 169.6(3) yes N3 RU1 N4 78.6(3) yes O1 CL2 O2 105(1) yes O1 CL2 O3 112(2) yes O1 CL2 O4 116(1) yes O2 CL2 O3 108(2) yes O2 CL2 O4 98(1) yes O3 CL2 O4 114(1) yes O5 CL3 O6 114.0(9) yes O5 CL3 O7 108(1) yes O5 CL3 O8 112(1) yes O6 CL3 O7 106(1) yes O6 CL3 O8 120(1) yes O7 CL3 O8 91(1) yes PD1 S1 RU1 112.21(10) yes PD1 S1 C21 97.6(3) yes RU1 S1 C21 112.9(4) yes PD1 S2 PD2 111.5(1) yes PD1 S2 C23 97.1(5) yes PD2 S2 C23 104.7(4) yes PD2 S3 RU1 112.8(1) yes PD2 S3 C25 97.6(5) yes RU1 S3 C25 112.6(4) yes RU1 N1 C1 115.2(6) yes RU1 N1 C5 126.8(7) yes C1 N1 C5 117.9(8) yes RU1 N2 C6 115.2(7) yes RU1 N2 C10 126.2(6) yes C6 N2 C10 118.4(8) yes RU1 N3 C11 115.4(6) yes RU1 N3 C15 126.7(7) yes C11 N3 C15 117.9(8) yes RU1 N4 C16 114.7(7) yes RU1 N4 C20 126.8(7) yes C16 N4 C20 118.3(10) yes PD1 N5 C22 112.5(6) yes PD1 N6 C24 111.8(7) yes PD2 N7 C26 112.5(7) yes N1 C1 C2 121(1) yes N1 C1 C6 114.9(7) yes C2 C1 C6 123(1) yes C1 C2 C3 119(1) yes C2 C3 C4 120(1) yes C3 C4 C5 117(1) yes N1 C5 C4 123(1) yes N2 C6 C1 115.3(9) yes N2 C6 C7 121.8(9) yes C1 C6 C7 122.8(8) yes C6 C7 C8 118.6(9) yes C7 C8 C9 119(1) yes C8 C9 C10 119(1) yes N2 C10 C9 122.8(8) yes N3 C11 C12 121(1) yes N3 C11 C16 114.5(8) yes C12 C11 C16 124(1) yes C11 C12 C13 118(1) yes C12 C13 C14 119(1) yes C13 C14 C15 120(1) yes N3 C15 C14 122(1) yes N4 C16 C11 116(1) yes N4 C16 C17 120.1(9) yes C11 C16 C17 123.3(9) yes C16 C17 C18 121(1) yes C17 C18 C19 118(1) yes C18 C19 C20 120(1) yes N4 C20 C19 121(1) yes S1 C21 C22 111.6(8) yes N5 C22 C21 110(1) yes S2 C23 C24 111(1) yes N6 C24 C23 111(1) yes S3 C25 C26 110.7(10) yes N7 C26 C25 110.2(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag PD1 S1 2.278(2) yes PD1 S2 2.288(3) yes PD1 N5 2.09(1) yes PD1 N6 2.076(9) yes PD2 CL1 2.355(4) yes PD2 S2 2.289(2) yes PD2 S3 2.270(3) yes PD2 N7 2.075(8) yes RU1 S1 2.385(2) yes RU1 S3 2.374(2) yes RU1 N1 2.063(6) yes RU1 N2 2.072(8) yes RU1 N3 2.067(7) yes RU1 N4 2.078(9) yes CL2 O1 1.34(3) yes CL2 O2 1.42(3) yes CL2 O3 1.30(3) yes CL2 O4 1.34(2) yes CL3 O5 1.34(1) yes CL3 O6 1.32(2) yes CL3 O7 1.24(3) yes CL3 O8 1.24(3) yes S1 C21 1.84(1) yes S2 C23 1.81(1) yes S3 C25 1.83(1) yes N1 C1 1.38(1) yes N1 C5 1.33(1) yes N2 C6 1.37(1) yes N2 C10 1.33(1) yes N3 C11 1.38(1) yes N3 C15 1.36(1) yes N4 C16 1.35(1) yes N4 C20 1.34(1) yes N5 C22 1.47(2) yes N6 C24 1.49(2) yes N7 C26 1.51(2) yes C1 C2 1.37(1) yes C1 C6 1.47(1) yes C2 C3 1.36(2) yes C3 C4 1.38(2) yes C4 C5 1.39(1) yes C6 C7 1.38(2) yes C7 C8 1.40(2) yes C8 C9 1.37(1) yes C9 C10 1.38(2) yes C11 C12 1.39(1) yes C11 C16 1.45(1) yes C12 C13 1.37(2) yes C13 C14 1.38(2) yes C14 C15 1.33(1) yes C16 C17 1.39(2) yes C17 C18 1.37(2) yes C18 C19 1.34(2) yes C19 C20 1.39(2) yes C21 C22 1.50(2) yes C23 C24 1.46(2) yes C25 C26 1.48(2) yes _cod_database_code 8000072