# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2005 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Dr Chun-Ying Duan' _publ_contact_author_address ; The State Key Laboratory of Coordination Chemistry Nanjing University Coordination Chemistry Institute Nanjing 210093 CHINA ; _publ_contact_author_email DUANCY@NJU.EDU.CN _publ_contact_author_fax '00 86 25 331 7761' _publ_contact_author_phone '00 86 25 359 7006' _publ_section_title ; Syntheses, crystal structure and electrochemical properties of dinuclear ruthenium complexes separated by various fragments ; loop_ _publ_author_name 'Duan Chun-ying' 'Ping Cai' 'Dong Guo' 'Mingxue Li' 'Feng Lu' ; Qing-jin Meng ; data_ligand-BL6 _database_code_depnum_ccdc_archive 'CCDC 230148' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H26 N4 O3' _chemical_formula_weight 454.52 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.477(3) _cell_length_b 4.9491(9) _cell_length_c 18.952(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.357(4) _cell_angle_gamma 90.00 _cell_volume 1199.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 986 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 22.15 _exptl_crystal_description prism _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 5043 _diffrn_reflns_av_R_equivalents 0.0535 _diffrn_reflns_av_sigmaI/netI 0.0702 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 24.99 _reflns_number_total 2029 _reflns_number_gt 1071 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2029 _refine_ls_number_parameters 164 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1079 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1778 _refine_ls_wR_factor_gt 0.1608 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 O1 O 0.40774(12) 0.7536(3) 0.00844(8) 0.0505(5) Uani 1 1 d . . . C2 C 0.38824(16) 0.5826(5) 0.05922(12) 0.0405(6) Uani 1 1 d . . . C3 C 0.50084(18) 0.9097(5) 0.03195(12) 0.0460(6) Uani 1 1 d . . . H3A H 0.5618 0.7930 0.0445 0.055 Uiso 1 1 calc R . . H3B H 0.5030 1.0163 0.0753 0.055 Uiso 1 1 calc R . . N2 N 0.31141(14) 0.0452(4) 0.20475(11) 0.0500(6) Uani 1 1 d . . . C5 C 0.42590(17) 0.3580(5) 0.17541(12) 0.0447(7) Uani 1 1 d . . . H5A H 0.4709 0.3309 0.2234 0.054 Uiso 1 1 calc R . . C6 C 0.33401(17) 0.2193(5) 0.15274(12) 0.0422(6) Uani 1 1 d . . . N1 N 0.12801(15) -0.4706(4) 0.20170(11) 0.0556(6) Uani 1 1 d . . . C8 C 0.24079(18) -0.1295(5) 0.18350(13) 0.0526(7) Uani 1 1 d . . . H8A H 0.2069 -0.1466 0.1327 0.063 Uiso 1 1 calc R . . C9 C 0.20873(17) -0.3079(5) 0.23391(12) 0.0456(7) Uani 1 1 d . . . C10 C 0.45429(17) 0.5374(5) 0.12951(12) 0.0430(6) Uani 1 1 d . . . H10A H 0.5181 0.6272 0.1463 0.052 Uiso 1 1 calc R . . C11 C 0.29452(19) 0.4488(5) 0.03574(13) 0.0525(7) Uani 1 1 d . . . H11A H 0.2490 0.4795 -0.0119 0.063 Uiso 1 1 calc R . . C12 C 0.26711(18) 0.2702(5) 0.08173(13) 0.0538(7) Uani 1 1 d . . . H12A H 0.2030 0.1821 0.0651 0.065 Uiso 1 1 calc R . . C13 C 0.0950(2) -0.6376(6) 0.24496(14) 0.0604(8) Uani 1 1 d . . . H13A H 0.0391 -0.7519 0.2228 0.073 Uiso 1 1 calc R . . C14 C 0.1398(2) -0.6481(6) 0.32051(15) 0.0641(8) Uani 1 1 d . . . H14A H 0.1151 -0.7681 0.3489 0.077 Uiso 1 1 calc R . . C15 C 0.25682(19) -0.3075(6) 0.30999(14) 0.0571(8) Uani 1 1 d . . . H15A H 0.3127 -0.1920 0.3313 0.069 Uiso 1 1 calc R . . C16 C 0.2218(2) -0.4780(6) 0.35372(15) 0.0642(8) Uani 1 1 d . . . H16A H 0.2530 -0.4790 0.4050 0.077 Uiso 1 1 calc R . . O2 O -0.0226(3) -0.5744(18) 0.0577(3) 0.265(6) Uani 0.50 1 d PDU . . H2A H -0.0253 -0.6119 0.1009 0.318 Uiso 0.50 1 d PR . . C17 C -0.0041(5) -0.270(2) 0.0540(4) 0.262(7) Uani 0.50 1 d PDU . . H17A H 0.0520 -0.2153 0.0970 0.315 Uiso 0.50 1 calc PR . . H17B H -0.0666 -0.1739 0.0526 0.315 Uiso 0.50 1 calc PR . . H17C H 0.0138 -0.2296 0.0100 0.315 Uiso 0.50 1 calc PR . . 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 O1 0.0550(9) 0.0493(10) 0.0455(9) 0.0059(8) 0.0136(7) -0.0104(8) C2 0.0450(12) 0.0385(14) 0.0390(12) 0.0021(11) 0.0143(10) -0.0002(12) C3 0.0602(14) 0.0376(15) 0.0428(13) -0.0019(11) 0.0199(11) -0.0025(13) N2 0.0468(10) 0.0455(13) 0.0578(12) 0.0095(10) 0.0165(9) 0.0003(10) C5 0.0512(13) 0.0421(15) 0.0390(13) 0.0010(12) 0.0117(10) 0.0022(12) C6 0.0456(13) 0.0382(14) 0.0448(13) 0.0033(11) 0.0172(10) 0.0026(12) N1 0.0578(12) 0.0517(14) 0.0589(12) -0.0025(11) 0.0207(10) -0.0069(12) C8 0.0616(15) 0.0460(16) 0.0523(15) -0.0002(13) 0.0210(12) 0.0020(14) C9 0.0452(13) 0.0401(15) 0.0541(14) 0.0017(12) 0.0195(11) 0.0016(12) C10 0.0488(12) 0.0365(14) 0.0435(13) -0.0028(11) 0.0144(11) -0.0038(12) C11 0.0521(13) 0.0572(17) 0.0429(14) 0.0059(13) 0.0072(11) -0.0048(14) C12 0.0466(13) 0.0539(17) 0.0593(15) 0.0070(14) 0.0143(12) -0.0077(13) C13 0.0633(15) 0.0553(17) 0.0663(17) 0.0015(15) 0.0255(13) -0.0100(15) C14 0.0661(16) 0.0566(18) 0.0748(18) 0.0160(15) 0.0296(14) -0.0010(15) C15 0.0525(15) 0.0571(18) 0.0584(16) 0.0070(14) 0.0126(12) -0.0089(14) C16 0.0662(16) 0.066(2) 0.0573(16) 0.0123(15) 0.0142(13) -0.0028(16) O2 0.043(3) 0.683(18) 0.055(3) -0.021(7) -0.007(2) -0.047(6) C17 0.027(4) 0.65(2) 0.110(5) -0.199(9) 0.019(3) -0.072(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1 C2 1.368(3) . ? O1 C3 1.420(3) . ? C2 C10 1.368(3) . ? C2 C11 1.370(3) . ? C3 C3 1.500(4) 3_675 ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? N2 C8 1.255(3) . ? N2 C6 1.413(3) . ? C5 C6 1.362(3) . ? C5 C10 1.379(3) . ? C5 H5A 0.9300 . ? C6 C12 1.387(3) . ? N1 C13 1.335(3) . ? N1 C9 1.336(3) . ? C8 C9 1.462(3) . ? C8 H8A 0.9300 . ? C9 C15 1.382(3) . ? C10 H10A 0.9300 . ? C11 C12 1.371(3) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 C14 1.368(3) . ? C13 H13A 0.9300 . ? C14 C16 1.374(3) . ? C14 H14A 0.9300 . ? C15 C16 1.367(4) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? O2 C17 1.533(9) . ? O2 H2A 0.8500 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? 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 C2 O1 C3 117.53(16) . . ? C10 C2 O1 125.2(2) . . ? C10 C2 C11 119.2(2) . . ? O1 C2 C11 115.61(19) . . ? O1 C3 C3 106.5(2) . 3_675 ? O1 C3 H3A 110.4 . . ? C3 C3 H3A 110.4 3_675 . ? O1 C3 H3B 110.4 . . ? C3 C3 H3B 110.4 3_675 . ? H3A C3 H3B 108.6 . . ? C8 N2 C6 120.3(2) . . ? C6 C5 C10 122.1(2) . . ? C6 C5 H5A 119.0 . . ? C10 C5 H5A 119.0 . . ? C5 C6 C12 117.6(2) . . ? C5 C6 N2 117.5(2) . . ? C12 C6 N2 124.8(2) . . ? C13 N1 C9 118.2(2) . . ? N2 C8 C9 123.8(2) . . ? N2 C8 H8A 118.1 . . ? C9 C8 H8A 118.1 . . ? N1 C9 C15 121.6(2) . . ? N1 C9 C8 115.5(2) . . ? C15 C9 C8 122.9(2) . . ? C2 C10 C5 119.7(2) . . ? C2 C10 H10A 120.2 . . ? C5 C10 H10A 120.2 . . ? C2 C11 C12 120.7(2) . . ? C2 C11 H11A 119.7 . . ? C12 C11 H11A 119.7 . . ? C11 C12 C6 120.7(2) . . ? C11 C12 H12A 119.6 . . ? C6 C12 H12A 119.6 . . ? N1 C13 C14 122.9(2) . . ? N1 C13 H13A 118.5 . . ? C14 C13 H13A 118.5 . . ? C13 C14 C16 118.8(3) . . ? C13 C14 H14A 120.6 . . ? C16 C14 H14A 120.6 . . ? C16 C15 C9 119.6(2) . . ? C16 C15 H15A 120.2 . . ? C9 C15 H15A 120.2 . . ? C15 C16 C14 118.8(3) . . ? C15 C16 H16A 120.6 . . ? C14 C16 H16A 120.6 . . ? C17 O2 H2A 108.4 . . ? O2 C17 H17A 109.5 . . ? O2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.401 _refine_diff_density_min -0.172 _refine_diff_density_rms 0.055 ########################################### ###### END of CIF of the LIGAND ####### ########################################### data_Ru-BL1 _database_code_depnum_ccdc_archive 'CCDC 230149' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C53 H48 Cl4 N12 O18 Ru2' _chemical_formula_weight 1484.00 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.242(10) _cell_length_b 15.105(6) _cell_length_c 17.269(7) _cell_angle_alpha 90.00 _cell_angle_beta 98.179(6) _cell_angle_gamma 90.00 _cell_volume 6517(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 688 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 16.11 _exptl_crystal_description block _exptl_crystal_colour dark-red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3056 _exptl_absorpt_coefficient_mu 0.706 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 12347 _diffrn_reflns_av_R_equivalents 0.1092 _diffrn_reflns_av_sigmaI/netI 0.3710 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5418 _reflns_number_gt 1635 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5418 _refine_ls_number_parameters 485 _refine_ls_number_restraints 205 _refine_ls_R_factor_all 0.2314 _refine_ls_R_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.1589 _refine_ls_wR_factor_gt 0.1416 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 0.91835(3) 0.29907(5) 0.81823(4) 0.04167(19) Uani 1 1 d . . . N1 N 0.8514(2) 0.2629(4) 0.8618(3) 0.048(2) Uani 1 1 d . . . N2 N 0.8738(2) 0.4090(4) 0.7989(3) 0.049(2) Uani 1 1 d . . . N3 N 0.8855(2) 0.2331(4) 0.7238(3) 0.052(2) Uani 1 1 d . . . N4 N 0.9517(2) 0.1786(5) 0.8389(3) 0.058(3) Uani 1 1 d . . . N5 N 0.9553(2) 0.3520(4) 0.9182(3) 0.048(2) Uani 1 1 d . . . N6 N 0.9887(2) 0.3380(4) 0.7869(3) 0.045(2) Uani 1 1 d . . . C1 C 0.8437(3) 0.1891(6) 0.8985(4) 0.066(3) Uani 1 1 d . . . H1A H 0.8732 0.1527 0.9126 0.080 Uiso 1 1 calc R . . C2 C 0.7961(3) 0.1615(6) 0.9175(5) 0.088(4) Uani 1 1 d . . . H2A H 0.7929 0.1058 0.9393 0.106 Uiso 1 1 calc R . . C3 C 0.7540(3) 0.2152(7) 0.9045(4) 0.088(4) Uani 1 1 d . . . H3A H 0.7214 0.1996 0.9195 0.105 Uiso 1 1 calc R . . C4 C 0.7606(3) 0.2950(7) 0.8678(4) 0.074(3) Uani 1 1 d . . . H4A H 0.7314 0.3325 0.8560 0.089 Uiso 1 1 calc R . . C5 C 0.8086(3) 0.3198(6) 0.8486(4) 0.050(3) Uani 1 1 d . . . C6 C 0.8219(3) 0.4007(6) 0.8133(4) 0.056(3) Uani 1 1 d . . . C7 C 0.7871(4) 0.4670(7) 0.7992(5) 0.095(4) Uani 1 1 d . . . H7A H 0.7524 0.4607 0.8109 0.114 Uiso 1 1 calc R . . C8 C 0.8020(4) 0.5439(7) 0.7678(5) 0.098(4) Uani 1 1 d . . . H8A H 0.7772 0.5891 0.7562 0.118 Uiso 1 1 calc R . . C9 C 0.8541(3) 0.5551(6) 0.7531(4) 0.070(4) Uani 1 1 d . . . H9A H 0.8655 0.6071 0.7318 0.084 Uiso 1 1 calc R . . C10 C 0.8866(3) 0.4867(6) 0.7713(4) 0.055(3) Uani 1 1 d . . . H10A H 0.9221 0.4942 0.7639 0.066 Uiso 1 1 calc R . . C11 C 0.8493(3) 0.2665(6) 0.6644(4) 0.075(4) Uani 1 1 d . . . H11A H 0.8431 0.3272 0.6624 0.090 Uiso 1 1 calc R . . C12 C 0.8210(3) 0.2119(7) 0.6060(4) 0.091(4) Uani 1 1 d . . . H12A H 0.7957 0.2349 0.5667 0.110 Uiso 1 1 calc R . . C13 C 0.8332(4) 0.1203(6) 0.6107(5) 0.098(4) Uani 1 1 d . . . H13A H 0.8168 0.0802 0.5740 0.118 Uiso 1 1 calc R . . C14 C 0.8701(3) 0.0942(7) 0.6715(5) 0.095(4) Uani 1 1 d . . . H14A H 0.8788 0.0344 0.6762 0.114 Uiso 1 1 calc R . . C15 C 0.8943(3) 0.1499(6) 0.7245(5) 0.072(3) Uani 1 1 d . . . C16 C 0.9334(3) 0.1209(6) 0.7878(4) 0.064(3) Uani 1 1 d . . . C17 C 0.9452(3) 0.0310(6) 0.7988(4) 0.070(4) Uani 1 1 d . . . H17A H 0.9279 -0.0106 0.7644 0.084 Uiso 1 1 calc R . . C18 C 0.9830(3) 0.0034(6) 0.8616(5) 0.078(4) Uani 1 1 d . . . H18A H 0.9927 -0.0557 0.8688 0.093 Uiso 1 1 calc R . . C19 C 1.0051(3) 0.0685(6) 0.9121(5) 0.065(3) Uani 1 1 d . . . H19A H 1.0306 0.0557 0.9550 0.078 Uiso 1 1 calc R . . C20 C 0.9876(3) 0.1517(5) 0.8959(4) 0.054(3) Uani 1 1 d . . . H20A H 1.0030 0.1955 0.9297 0.065 Uiso 1 1 calc R . . C21 C 0.9359(3) 0.3598(5) 0.9853(4) 0.058(3) Uani 1 1 d . . . H21A H 0.8999 0.3472 0.9862 0.069 Uiso 1 1 calc R . . C22 C 0.9680(3) 0.3870(6) 1.0569(4) 0.073(4) Uani 1 1 d . . . H22A H 0.9524 0.3935 1.1022 0.087 Uiso 1 1 calc R . . C23 C 1.0207(3) 0.4030(7) 1.0585(5) 0.089(4) Uani 1 1 d . . . H23A H 1.0421 0.4204 1.1042 0.107 Uiso 1 1 calc R . . C24 C 1.0415(3) 0.3925(6) 0.9888(4) 0.073(4) Uani 1 1 d . . . H24A H 1.0780 0.3999 0.9877 0.087 Uiso 1 1 calc R . . C25 C 1.0071(3) 0.3705(6) 0.9195(4) 0.055(3) Uani 1 1 d . . . C26 C 1.0244(3) 0.3610(5) 0.8436(4) 0.053(3) Uani 1 1 d . . . H26A H 1.0597 0.3711 0.8363 0.063 Uiso 1 1 calc R . . Cl2 Cl 0.81056(8) 0.53213(15) 1.02168(12) 0.0875(11) Uani 1 1 d DU . . O21 O 0.8547(2) 0.5255(5) 1.0823(3) 0.143(4) Uani 1 1 d DU A . O22 O 0.8417(3) 0.5245(14) 0.9593(4) 0.127(7) Uani 0.348(5) 1 d PDU A 1 O23 O 0.7745(3) 0.5997(6) 1.0379(10) 0.146(8) Uani 0.348(5) 1 d PDU A 1 O24 O 0.7706(3) 0.4758(7) 0.9812(7) 0.088(6) Uani 0.348(5) 1 d PDU A 1 O22' O 0.8196(4) 0.5967(5) 0.9650(4) 0.113(4) Uani 0.652(5) 1 d PDU A 2 O23' O 0.7708(3) 0.5482(9) 1.0708(5) 0.171(6) Uani 0.652(5) 1 d PDU A 2 O24' O 0.8030(5) 0.4414(4) 0.9996(7) 0.146(5) Uani 0.652(5) 1 d PDU A 2 Cl1 Cl 1.09978(8) 0.18033(17) 1.37051(13) 0.1169(12) Uani 1 1 d DU . . O11 O 1.1233(2) 0.2663(3) 1.3813(5) 0.164(4) Uani 1 1 d DU B . O12 O 1.0529(3) 0.1991(9) 1.3158(5) 0.180(6) Uani 0.605(6) 1 d PDU B 1 O13 O 1.1361(3) 0.1280(6) 1.3325(5) 0.138(5) Uani 0.605(6) 1 d PDU B 1 O14 O 1.0818(4) 0.1438(8) 1.4398(4) 0.167(6) Uani 0.605(6) 1 d PDU B 1 O12' O 1.1407(3) 0.1230(7) 1.4097(9) 0.160(7) Uani 0.395(6) 1 d PDU B 2 O13' O 1.0608(3) 0.1843(16) 1.4243(5) 0.152(7) Uani 0.395(6) 1 d PDU B 2 O14' O 1.0801(7) 0.1444(9) 1.2952(4) 0.157(7) Uani 0.395(6) 1 d PDU B 2 O1W O 1.0000 0.3544(7) 1.2500 0.157(6) Uani 1 2 d S . . O1 O 1.1290(3) 0.0926(9) 1.0862(5) 0.121(5) Uani 0.50 1 d PDU C 1 C27 C 1.1678(5) 0.1165(14) 1.1401(7) 0.119(7) Uani 0.50 1 d PDU C 1 C27' C 1.1442(6) 0.1962(13) 1.1197(8) 0.122(6) Uani 0.50 1 d PDU D 2 O1' O 1.1070(4) 0.1618(9) 1.0687(6) 0.116(5) Uani 0.50 1 d PDU D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0394(3) 0.0480(4) 0.0383(3) -0.0043(6) 0.0077(3) -0.0013(6) N1 0.044(4) 0.060(6) 0.040(4) -0.006(4) 0.009(3) -0.018(4) N2 0.050(4) 0.040(5) 0.053(4) -0.013(4) -0.002(4) 0.000(4) N3 0.055(4) 0.048(5) 0.052(4) -0.007(4) 0.010(4) 0.017(4) N4 0.041(4) 0.078(7) 0.052(4) -0.021(5) -0.009(4) -0.009(4) N5 0.050(4) 0.063(5) 0.035(4) -0.003(4) 0.022(3) -0.020(4) N6 0.039(4) 0.058(5) 0.035(4) 0.007(3) -0.008(3) -0.001(4) C1 0.031(4) 0.101(9) 0.075(6) -0.010(7) 0.033(4) -0.017(6) C2 0.092(7) 0.090(9) 0.088(7) -0.008(6) 0.032(6) -0.006(7) C3 0.073(6) 0.119(10) 0.077(6) -0.012(7) 0.032(5) -0.041(7) C4 0.047(5) 0.091(8) 0.081(6) -0.016(8) -0.007(5) -0.004(7) C5 0.037(5) 0.061(8) 0.051(5) -0.003(5) 0.007(4) 0.001(5) C6 0.049(5) 0.075(7) 0.043(5) -0.018(5) -0.002(5) 0.032(6) C7 0.093(8) 0.122(10) 0.073(7) 0.006(7) 0.022(6) -0.001(8) C8 0.118(8) 0.104(9) 0.067(7) 0.000(7) -0.005(6) 0.070(7) C9 0.094(7) 0.065(8) 0.050(6) 0.007(6) 0.002(6) 0.002(6) C10 0.062(6) 0.056(7) 0.043(6) -0.001(5) -0.001(5) 0.026(6) C11 0.067(6) 0.107(9) 0.053(5) -0.021(6) 0.010(5) -0.027(6) C12 0.066(6) 0.137(10) 0.062(6) 0.003(8) -0.022(5) -0.009(8) C13 0.119(9) 0.068(8) 0.106(8) -0.046(7) 0.008(7) -0.014(7) C14 0.073(7) 0.118(10) 0.104(8) 0.057(7) 0.041(6) 0.048(7) C15 0.063(6) 0.104(8) 0.057(6) -0.071(6) 0.038(5) -0.042(6) C16 0.050(6) 0.079(8) 0.065(6) 0.056(5) 0.022(5) 0.006(6) C17 0.043(6) 0.106(9) 0.060(6) 0.003(6) 0.008(5) -0.015(6) C18 0.072(7) 0.074(8) 0.090(7) 0.005(7) 0.024(6) 0.016(6) C19 0.053(6) 0.070(8) 0.070(6) 0.011(6) 0.001(5) -0.003(6) C20 0.047(5) 0.046(6) 0.072(6) 0.007(5) 0.021(5) -0.010(5) C21 0.050(6) 0.074(7) 0.048(5) -0.007(6) 0.005(5) -0.011(5) C22 0.087(7) 0.088(8) 0.048(6) -0.011(6) 0.025(5) -0.005(7) C23 0.089(7) 0.122(10) 0.055(6) -0.023(7) 0.009(6) -0.012(8) C24 0.045(6) 0.102(9) 0.072(6) 0.003(7) 0.013(5) -0.026(6) C25 0.064(6) 0.073(7) 0.030(5) -0.007(5) 0.016(5) -0.010(6) C26 0.052(6) 0.041(6) 0.067(6) -0.006(5) 0.014(5) 0.002(5) Cl2 0.0649(17) 0.107(2) 0.0893(19) -0.0058(19) 0.0064(15) -0.0132(18) O21 0.156(7) 0.183(8) 0.084(5) 0.029(6) -0.006(5) -0.010(7) O22 0.122(13) 0.155(14) 0.101(12) 0.000(12) 0.003(11) -0.060(12) O23 0.090(12) 0.141(14) 0.194(14) 0.008(14) -0.017(12) 0.048(12) O24 0.054(10) 0.107(13) 0.093(11) 0.007(11) -0.028(9) -0.025(10) O22' 0.116(8) 0.105(8) 0.101(7) 0.054(7) -0.039(6) -0.073(7) O23' 0.127(9) 0.164(12) 0.221(11) 0.029(10) 0.025(9) 0.022(9) O24' 0.135(10) 0.130(10) 0.165(10) -0.018(9) -0.006(9) -0.025(9) Cl1 0.0768(18) 0.127(3) 0.150(2) -0.052(2) 0.0257(18) -0.026(2) O11 0.115(5) 0.110(7) 0.286(8) -0.070(6) 0.087(6) -0.066(5) O12 0.143(10) 0.171(11) 0.215(10) -0.095(11) -0.017(9) -0.008(10) O13 0.096(8) 0.121(9) 0.197(10) -0.088(8) 0.024(8) -0.023(7) O14 0.147(10) 0.175(11) 0.176(10) 0.014(9) 0.011(9) -0.059(9) O12' 0.119(12) 0.146(12) 0.210(13) -0.033(12) 0.005(12) 0.002(11) O13' 0.111(12) 0.161(15) 0.187(13) -0.038(13) 0.031(11) -0.025(13) O14' 0.136(12) 0.139(12) 0.189(12) -0.102(11) 0.001(11) -0.013(11) O1W 0.225(12) 0.149(11) 0.078(7) 0.000 -0.042(8) 0.000 O1 0.077(7) 0.201(11) 0.100(7) 0.091(8) 0.063(6) -0.003(8) C27 0.095(11) 0.225(16) 0.054(10) 0.040(12) 0.069(9) 0.040(12) C27' 0.124(11) 0.187(13) 0.064(9) 0.075(11) 0.045(9) 0.015(13) O1' 0.106(9) 0.141(12) 0.113(9) 0.074(8) 0.063(7) -0.015(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N3 1.988(6) . ? Ru1 N2 2.006(6) . ? Ru1 N5 2.007(5) . ? Ru1 N4 2.016(7) . ? Ru1 N6 2.017(6) . ? Ru1 N1 2.021(6) . ? N1 C1 1.311(10) . ? N1 C5 1.373(9) . ? N2 C10 1.324(10) . ? N2 C6 1.372(9) . ? N3 C15 1.276(10) . ? N3 C11 1.370(9) . ? N4 C16 1.280(10) . ? N4 C20 1.303(8) . ? N5 C21 1.327(8) . ? N5 C25 1.335(9) . ? N6 C26 1.280(8) . ? N6 N6 1.468(10) 2_756 ? C1 C2 1.354(11) . ? C2 C3 1.330(12) . ? C3 C4 1.383(13) . ? C4 C5 1.353(10) . ? C5 C6 1.427(11) . ? C6 C7 1.332(12) . ? C7 C8 1.357(13) . ? C8 C9 1.383(12) . ? C9 C10 1.330(11) . ? C11 C12 1.415(11) . ? C12 C13 1.417(14) . ? C13 C14 1.361(11) . ? C14 C15 1.326(12) . ? C15 C16 1.433(11) . ? C16 C17 1.396(12) . ? C17 C18 1.402(10) . ? C18 C19 1.378(11) . ? C19 C20 1.349(11) . ? C21 C22 1.438(10) . ? C22 C23 1.347(11) . ? C23 C24 1.389(11) . ? C24 C25 1.415(10) . ? C25 C26 1.446(10) . ? Cl2 O21 1.420(5) . ? Cl2 O23 1.422(7) . ? Cl2 O22' 1.423(6) . ? Cl2 O23' 1.424(6) . ? Cl2 O24 1.425(7) . ? Cl2 O22 1.426(7) . ? Cl2 O24' 1.427(6) . ? Cl1 O11 1.429(5) . ? Cl1 O14' 1.431(7) . ? Cl1 O12 1.433(6) . ? Cl1 O13 1.437(6) . ? Cl1 O12' 1.441(7) . ? Cl1 O13' 1.446(7) . ? Cl1 O14 1.448(6) . ? O1 C27 1.302(12) . ? C27' O1' 1.300(13) . ? 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 N3 Ru1 N2 96.9(2) . . ? N3 Ru1 N5 173.2(3) . . ? N2 Ru1 N5 89.7(2) . . ? N3 Ru1 N4 78.9(2) . . ? N2 Ru1 N4 170.6(2) . . ? N5 Ru1 N4 94.3(2) . . ? N3 Ru1 N6 101.9(2) . . ? N2 Ru1 N6 102.0(2) . . ? N5 Ru1 N6 78.2(2) . . ? N4 Ru1 N6 87.1(2) . . ? N3 Ru1 N1 84.1(2) . . ? N2 Ru1 N1 78.8(2) . . ? N5 Ru1 N1 95.6(2) . . ? N4 Ru1 N1 92.3(2) . . ? N6 Ru1 N1 173.7(2) . . ? C1 N1 C5 116.5(6) . . ? C1 N1 Ru1 126.8(5) . . ? C5 N1 Ru1 116.6(5) . . ? C10 N2 C6 115.7(7) . . ? C10 N2 Ru1 129.3(5) . . ? C6 N2 Ru1 114.9(5) . . ? C15 N3 C11 117.8(7) . . ? C15 N3 Ru1 115.8(5) . . ? C11 N3 Ru1 125.8(5) . . ? C16 N4 C20 117.0(7) . . ? C16 N4 Ru1 113.0(5) . . ? C20 N4 Ru1 130.0(6) . . ? C21 N5 C25 116.6(6) . . ? C21 N5 Ru1 127.1(5) . . ? C25 N5 Ru1 115.6(5) . . ? C26 N6 N6 110.3(7) . 2_756 ? C26 N6 Ru1 115.1(5) . . ? N6 N6 Ru1 134.3(5) 2_756 . ? N1 C1 C2 125.1(8) . . ? C3 C2 C1 119.1(9) . . ? C2 C3 C4 117.6(8) . . ? C5 C4 C3 121.6(8) . . ? C4 C5 N1 119.7(8) . . ? C4 C5 C6 127.9(8) . . ? N1 C5 C6 112.4(7) . . ? C7 C6 N2 121.4(9) . . ? C7 C6 C5 122.2(8) . . ? N2 C6 C5 116.3(7) . . ? C6 C7 C8 120.1(10) . . ? C7 C8 C9 120.3(9) . . ? C10 C9 C8 115.5(9) . . ? N2 C10 C9 126.9(8) . . ? N3 C11 C12 122.4(9) . . ? C11 C12 C13 116.4(8) . . ? C14 C13 C12 116.5(9) . . ? C15 C14 C13 123.1(10) . . ? N3 C15 C14 123.8(8) . . ? N3 C15 C16 114.1(8) . . ? C14 C15 C16 122.1(9) . . ? N4 C16 C17 121.2(7) . . ? N4 C16 C15 117.4(8) . . ? C17 C16 C15 120.8(8) . . ? C16 C17 C18 120.2(8) . . ? C19 C18 C17 116.5(9) . . ? C20 C19 C18 116.3(7) . . ? N4 C20 C19 128.2(8) . . ? N5 C21 C22 122.9(7) . . ? C23 C22 C21 120.2(8) . . ? C22 C23 C24 117.1(8) . . ? C23 C24 C25 119.7(8) . . ? N5 C25 C24 123.2(7) . . ? N5 C25 C26 112.6(6) . . ? C24 C25 C26 124.1(8) . . ? N6 C26 C25 116.7(7) . . ? O21 Cl2 O23 111.3(7) . . ? O21 Cl2 O22' 111.7(5) . . ? O23 Cl2 O22' 79.2(7) . . ? O21 Cl2 O23' 96.8(4) . . ? O23 Cl2 O23' 40.1(8) . . ? O22' Cl2 O23' 119.3(6) . . ? O21 Cl2 O24 138.3(6) . . ? O23 Cl2 O24 95.6(6) . . ? O22' Cl2 O24 104.1(6) . . ? O23' Cl2 O24 83.4(7) . . ? O21 Cl2 O22 95.3(5) . . ? O23 Cl2 O22 130.1(10) . . ? O22' Cl2 O22 51.4(9) . . ? O23' Cl2 O22 167.2(6) . . ? O24 Cl2 O22 90.5(8) . . ? O21 Cl2 O24' 101.0(6) . . ? O23 Cl2 O24' 132.5(7) . . ? O22' Cl2 O24' 120.2(6) . . ? O23' Cl2 O24' 104.1(7) . . ? O24 Cl2 O24' 40.3(6) . . ? O22 Cl2 O24' 77.8(10) . . ? O11 Cl1 O14' 123.2(7) . . ? O11 Cl1 O12 101.2(6) . . ? O14' Cl1 O12 47.8(8) . . ? O11 Cl1 O13 106.3(5) . . ? O14' Cl1 O13 62.5(7) . . ? O12 Cl1 O13 109.1(6) . . ? O11 Cl1 O12' 103.2(5) . . ? O14' Cl1 O12' 109.4(9) . . ? O12 Cl1 O12' 153.8(8) . . ? O13 Cl1 O12' 54.8(7) . . ? O11 Cl1 O13' 100.7(9) . . ? O14' Cl1 O13' 114.8(9) . . ? O12 Cl1 O13' 81.0(6) . . ? O13 Cl1 O13' 148.4(10) . . ? O12' Cl1 O13' 103.3(9) . . ? O11 Cl1 O14 114.3(6) . . ? O14' Cl1 O14 119.8(7) . . ? O12 Cl1 O14 107.1(6) . . ? O13 Cl1 O14 117.6(6) . . ? O12' Cl1 O14 70.7(7) . . ? O13' Cl1 O14 33.3(9) . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.749 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.107 ########################################### ###### END of CIF ####### ###########################################