Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name B.E.Mann _publ_contact_author_email B.MANN@SHEFFIELD.AC.UK _publ_contact_author_address ; Department of Chemistry University of Sheffield Sheffield S. Yorkshire S3 7HF UNITED KINGDOM ; loop_ _publ_author_name T.R.Johnson B.E.Mann I.P.Teasdale H.Adams R.Foresti C.J.Green R.Motterlini _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Metal Carbonyls as Pharmaceuticals? [Ru(CO)3Cl(glycinate)], a CO-releasing molecule with an extensive aqueous solution chemistry ; data_ime55p21n _database_code_depnum_ccdc_archive 'CCDC 619254' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H4 Cl N O5 Ru' _chemical_formula_weight 294.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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' _cell_length_a 8.2186(9) _cell_length_b 9.9407(10) _cell_length_c 10.7834(11) _cell_angle_alpha 90.00 _cell_angle_beta 98.985(2) _cell_angle_gamma 90.00 _cell_volume 870.18(16) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2954 _cell_measurement_theta_min 5.605 _cell_measurement_theta_max 53.964 _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 568 _exptl_absorpt_coefficient_mu 2.096 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5816 _exptl_absorpt_correction_T_max 0.8502 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 9605 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 27.53 _reflns_number_total 1977 _reflns_number_gt 1605 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0233P)^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 1977 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_ref 0.0558 _refine_ls_wR_factor_gt 0.0529 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.001 _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 1.06864(3) 0.03717(3) 0.27511(2) 0.01439(9) Uani 1 1 d . . . Cl1 Cl 1.03905(10) -0.15580(8) 0.13840(7) 0.02149(19) Uani 1 1 d . . . N1 N 0.8657(3) 0.1148(3) 0.1505(2) 0.0175(6) Uani 1 1 d . . . H1A H 0.8676 0.2073 0.1530 0.021 Uiso 1 1 calc R . . H1B H 0.8725 0.0881 0.0697 0.021 Uiso 1 1 calc R . . O1 O 1.0753(3) 0.2854(2) 0.4401(2) 0.0280(6) Uani 1 1 d . . . O2 O 1.3362(3) -0.0997(3) 0.4622(2) 0.0299(6) Uani 1 1 d . . . O3 O 1.3209(3) 0.1319(3) 0.1179(2) 0.0282(6) Uani 1 1 d . . . O4 O 0.8804(3) -0.0465(2) 0.35663(19) 0.0192(5) Uani 1 1 d . . . O5 O 0.6161(3) -0.1038(2) 0.3132(2) 0.0244(5) Uani 1 1 d . . . C1 C 1.0751(4) 0.1927(3) 0.3787(3) 0.0200(7) Uani 1 1 d . . . C2 C 1.2389(4) -0.0486(3) 0.3943(3) 0.0217(7) Uani 1 1 d . . . C3 C 1.2301(4) 0.1014(3) 0.1809(3) 0.0197(7) Uani 1 1 d . . . C4 C 0.7105(4) 0.0650(3) 0.1870(3) 0.0223(8) Uani 1 1 d . . . H4A H 0.6427 0.0239 0.1126 0.027 Uiso 1 1 calc R . . H4B H 0.6483 0.1424 0.2134 0.027 Uiso 1 1 calc R . . C5 C 0.7357(4) -0.0375(3) 0.2923(3) 0.0191(7) Uani 1 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 Ru1 0.01442(14) 0.01515(14) 0.01364(14) -0.00061(12) 0.00233(9) 0.00067(12) Cl1 0.0273(5) 0.0180(4) 0.0190(4) -0.0031(3) 0.0033(3) 0.0014(3) N1 0.0191(14) 0.0188(15) 0.0154(14) -0.0007(12) 0.0051(11) 0.0004(12) O1 0.0326(15) 0.0252(14) 0.0250(14) -0.0070(12) 0.0010(11) 0.0023(11) O2 0.0267(14) 0.0349(15) 0.0268(14) 0.0018(12) 0.0002(11) 0.0100(12) O3 0.0198(13) 0.0391(16) 0.0272(14) 0.0022(12) 0.0085(11) -0.0031(11) O4 0.0176(12) 0.0259(13) 0.0145(12) 0.0034(10) 0.0036(9) 0.0005(10) O5 0.0228(13) 0.0223(13) 0.0297(14) -0.0006(11) 0.0087(10) -0.0048(10) C1 0.0170(17) 0.0245(19) 0.0180(18) 0.0015(15) 0.0013(14) 0.0009(14) C2 0.0230(18) 0.0218(19) 0.0198(18) -0.0056(15) 0.0021(14) 0.0018(16) C3 0.0159(17) 0.0213(18) 0.0197(18) -0.0045(15) -0.0042(14) 0.0007(14) C4 0.0173(17) 0.023(2) 0.0255(19) 0.0037(15) 0.0008(14) -0.0006(14) C5 0.0261(18) 0.0135(16) 0.0197(17) -0.0062(14) 0.0094(14) -0.0026(15) _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 C3 1.903(3) . ? Ru1 C1 1.903(3) . ? Ru1 C2 1.943(3) . ? Ru1 O4 2.069(2) . ? Ru1 N1 2.117(3) . ? Ru1 Cl1 2.4083(8) . ? N1 C4 1.478(4) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? O1 C1 1.135(4) . ? O2 C2 1.118(4) . ? O3 C3 1.127(4) . ? O4 C5 1.283(4) . ? O5 C5 1.233(4) . ? C4 C5 1.516(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? 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 C3 Ru1 C1 94.76(14) . . ? C3 Ru1 C2 90.56(14) . . ? C1 Ru1 C2 90.98(14) . . ? C3 Ru1 O4 172.51(11) . . ? C1 Ru1 O4 91.80(11) . . ? C2 Ru1 O4 92.96(11) . . ? C3 Ru1 N1 94.87(12) . . ? C1 Ru1 N1 91.36(12) . . ? C2 Ru1 N1 173.89(12) . . ? O4 Ru1 N1 81.33(9) . . ? C3 Ru1 Cl1 87.29(10) . . ? C1 Ru1 Cl1 175.70(10) . . ? C2 Ru1 Cl1 92.78(10) . . ? O4 Ru1 Cl1 85.93(6) . . ? N1 Ru1 Cl1 84.69(7) . . ? C4 N1 Ru1 109.65(18) . . ? C4 N1 H1A 109.7 . . ? Ru1 N1 H1A 109.7 . . ? C4 N1 H1B 109.7 . . ? Ru1 N1 H1B 109.7 . . ? H1A N1 H1B 108.2 . . ? C5 O4 Ru1 115.70(19) . . ? O1 C1 Ru1 178.5(3) . . ? O2 C2 Ru1 179.1(3) . . ? O3 C3 Ru1 174.3(3) . . ? N1 C4 C5 113.7(3) . . ? N1 C4 H4A 108.8 . . ? C5 C4 H4A 108.8 . . ? N1 C4 H4B 108.8 . . ? C5 C4 H4B 108.8 . . ? H4A C4 H4B 107.7 . . ? O5 C5 O4 124.2(3) . . ? O5 C5 C4 118.5(3) . . ? O4 C5 C4 117.3(3) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.689 _refine_diff_density_min -0.491 _refine_diff_density_rms 0.123 # Attachment 'Ru(CO)3Cl2(gly-Me).CIF' data_ims42a _database_code_depnum_ccdc_archive 'CCDC 619255' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H7 Cl2 N O5 Ru' _chemical_formula_weight 345.10 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 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 5.767(5) _cell_length_b 35.76(4) _cell_length_c 11.050(12) _cell_angle_alpha 90.00 _cell_angle_beta 97.390(18) _cell_angle_gamma 90.00 _cell_volume 2260(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 780 _cell_measurement_theta_min 1.17 _cell_measurement_theta_max 24.23 _exptl_crystal_description PLATE _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.029 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 1.859 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6055 _exptl_absorpt_correction_T_max 0.8359 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 11619 _diffrn_reflns_av_R_equivalents 0.2958 _diffrn_reflns_av_sigmaI/netI 0.2190 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3965 _reflns_number_gt 2349 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.2000P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3965 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2139 _refine_ls_R_factor_gt 0.1493 _refine_ls_wR_factor_ref 0.3759 _refine_ls_wR_factor_gt 0.3437 _refine_ls_goodness_of_fit_ref 1.140 _refine_ls_restrained_S_all 1.140 _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 Ru1 Ru 0.4674(3) 0.44819(4) 0.25260(13) 0.0304(6) Uani 1 1 d . . . Ru2 Ru 0.0433(3) 0.37346(4) 0.72680(13) 0.0312(6) Uani 1 1 d . . . Cl1 Cl 0.2008(9) 0.42614(15) 0.3887(5) 0.0407(12) Uani 1 1 d . . . Cl2 Cl 0.2315(10) 0.41951(16) 0.0829(5) 0.0515(16) Uani 1 1 d . . . Cl1A Cl -0.1793(13) 0.31665(18) 0.7261(6) 0.0598(18) Uani 1 1 d . . . Cl2A Cl -0.2558(9) 0.39903(16) 0.5837(4) 0.0408(13) Uani 1 1 d . . . N1 N 0.651(3) 0.3969(5) 0.2870(12) 0.031(4) Uani 1 1 d . . . H1A H 0.7890 0.4025 0.3347 0.037 Uiso 1 1 calc R . . H1B H 0.5646 0.3825 0.3339 0.037 Uiso 1 1 calc R . . N1A N 0.213(3) 0.3533(5) 0.5757(14) 0.043(4) Uani 1 1 d . . . H1AA H 0.1242 0.3604 0.5042 0.052 Uiso 1 1 calc R . . H1AB H 0.3555 0.3650 0.5784 0.052 Uiso 1 1 calc R . . O1 O 0.749(3) 0.4866(4) 0.4684(12) 0.041(4) Uani 1 1 d . . . O2 O 0.162(3) 0.5176(4) 0.2194(12) 0.046(4) Uani 1 1 d . . . O3 O 0.757(3) 0.4779(4) 0.0667(14) 0.049(4) Uani 1 1 d . . . O4 O 0.943(3) 0.3329(5) 0.3177(16) 0.064(5) Uani 1 1 d . . . O5 O 0.898(4) 0.3209(6) 0.1194(18) 0.097(8) Uani 1 1 d . . . O1A O 0.382(3) 0.3363(5) 0.9196(14) 0.058(5) Uani 1 1 d . . . O2A O -0.268(3) 0.4041(5) 0.9051(13) 0.048(4) Uani 1 1 d . . . O3A O 0.309(3) 0.4466(4) 0.7320(13) 0.043(4) Uani 1 1 d . . . O4A O 0.465(4) 0.3239(5) 0.3974(16) 0.068(5) Uani 1 1 d . . . O5A O 0.449(4) 0.2653(5) 0.472(2) 0.076(6) Uani 1 1 d . . . C1 C 0.654(3) 0.4715(5) 0.3888(16) 0.025(4) Uani 1 1 d . . . C2 C 0.289(3) 0.4923(6) 0.2320(17) 0.032(4) Uani 1 1 d . . . C3 C 0.658(4) 0.4656(6) 0.1401(18) 0.038(5) Uani 1 1 d . . . C4 C 0.709(4) 0.3731(7) 0.1870(17) 0.052(7) Uani 1 1 d . . . H4A H 0.5606 0.3642 0.1407 0.063 Uiso 1 1 calc R . . H4B H 0.7879 0.3888 0.1309 0.063 Uiso 1 1 calc R . . C5 C 0.854(6) 0.3411(6) 0.2195(18) 0.060(8) Uani 1 1 d . . . C6 C 1.070(6) 0.2884(9) 0.143(3) 0.088(10) Uani 1 1 d . . . H6A H 1.0868 0.2760 0.0654 0.132 Uiso 1 1 calc R . . H6B H 1.0113 0.2705 0.1987 0.132 Uiso 1 1 calc R . . H6C H 1.2224 0.2980 0.1792 0.132 Uiso 1 1 calc R . . C1A C 0.262(3) 0.3500(6) 0.8466(15) 0.032(5) Uani 1 1 d . . . C2A C -0.140(5) 0.3930(5) 0.8460(17) 0.043(6) Uani 1 1 d . . . C3A C 0.215(3) 0.4191(5) 0.7246(15) 0.028(4) Uani 1 1 d . . . C4A C 0.252(5) 0.3123(6) 0.571(2) 0.057(7) Uani 1 1 d . . . H4AA H 0.0988 0.2994 0.5565 0.068 Uiso 1 1 calc R . . H4AB H 0.3324 0.3038 0.6509 0.068 Uiso 1 1 calc R . . C5A C 0.398(5) 0.3019(6) 0.471(2) 0.050(6) Uani 1 1 d . . . C6A C 0.612(8) 0.2529(8) 0.387(4) 0.123(16) Uani 1 1 d . . . H6AA H 0.6364 0.2259 0.3950 0.184 Uiso 1 1 calc R . . H6AB H 0.7621 0.2658 0.4065 0.184 Uiso 1 1 calc R . . H6AC H 0.5458 0.2588 0.3029 0.184 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0323(10) 0.0430(10) 0.0161(8) -0.0028(7) 0.0036(6) -0.0006(8) Ru2 0.0380(11) 0.0424(10) 0.0141(8) -0.0007(7) 0.0060(6) -0.0032(8) Cl1 0.037(3) 0.052(3) 0.034(3) 0.008(2) 0.011(2) -0.002(3) Cl2 0.052(4) 0.063(3) 0.035(3) -0.020(3) -0.011(2) 0.005(3) Cl1A 0.079(5) 0.063(4) 0.042(3) -0.008(3) 0.026(3) -0.023(4) Cl2A 0.038(3) 0.066(3) 0.018(2) 0.001(2) 0.0021(19) 0.003(3) N1 0.029(9) 0.058(10) 0.007(7) 0.008(7) 0.001(6) 0.009(8) N1A 0.057(12) 0.053(10) 0.017(8) -0.003(8) -0.002(7) 0.004(9) O1 0.045(9) 0.050(8) 0.029(8) -0.010(7) 0.005(6) 0.011(7) O2 0.044(9) 0.071(10) 0.021(7) -0.001(7) -0.009(6) 0.006(9) O3 0.058(11) 0.059(9) 0.033(8) 0.009(8) 0.011(7) 0.013(9) O4 0.077(13) 0.064(10) 0.047(10) 0.000(9) -0.005(9) 0.014(10) O5 0.122(19) 0.115(16) 0.050(12) -0.044(12) -0.003(12) 0.040(15) O1A 0.077(13) 0.061(10) 0.033(9) -0.001(8) -0.007(8) 0.021(10) O2A 0.044(10) 0.081(11) 0.021(7) -0.007(8) 0.011(7) -0.010(9) O3A 0.038(9) 0.047(8) 0.042(9) -0.005(7) 0.001(7) -0.003(7) O4A 0.085(15) 0.077(12) 0.050(11) -0.003(10) 0.035(10) -0.003(11) O5A 0.092(17) 0.054(10) 0.093(15) -0.015(10) 0.053(13) -0.012(10) C1 0.022(10) 0.034(9) 0.019(9) 0.000(8) -0.001(7) 0.001(8) C2 0.023(11) 0.052(12) 0.026(10) 0.006(9) 0.014(8) 0.003(10) C3 0.039(13) 0.050(12) 0.025(10) 0.006(9) 0.003(9) 0.037(10) C4 0.060(16) 0.088(17) 0.009(9) -0.005(10) 0.004(9) 0.025(14) C5 0.13(2) 0.041(13) 0.010(10) 0.005(9) 0.002(12) 0.015(14) C6 0.09(3) 0.10(2) 0.08(2) -0.021(19) 0.022(19) 0.03(2) C1A 0.030(11) 0.050(11) 0.010(8) 0.004(8) -0.012(7) 0.006(9) C2A 0.083(18) 0.033(11) 0.014(9) 0.002(8) 0.011(11) -0.002(11) C3A 0.038(12) 0.031(10) 0.015(8) -0.013(8) 0.002(8) -0.003(9) C4A 0.10(2) 0.045(12) 0.025(11) -0.005(10) 0.023(12) 0.002(14) C5A 0.068(18) 0.040(12) 0.039(13) -0.005(11) 0.000(12) 0.017(12) C6A 0.18(4) 0.049(17) 0.13(4) -0.03(2) -0.01(3) 0.03(2) _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 C3 1.87(2) . ? Ru1 C2 1.88(2) . ? Ru1 C1 1.923(17) . ? Ru1 N1 2.125(15) . ? Ru1 Cl2 2.400(5) . ? Ru1 Cl1 2.417(6) . ? Ru2 C1A 1.902(16) . ? Ru2 C3A 1.91(2) . ? Ru2 C2A 1.92(2) . ? Ru2 N1A 2.165(17) . ? Ru2 Cl2A 2.369(5) . ? Ru2 Cl1A 2.402(7) . ? N1 C4 1.47(2) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? N1A C4A 1.48(3) . ? N1A H1AA 0.9200 . ? N1A H1AB 0.9200 . ? O1 C1 1.11(2) . ? O2 C2 1.16(2) . ? O3 C3 1.14(3) . ? O4 C5 1.18(3) . ? O5 C5 1.37(3) . ? O5 C6 1.53(3) . ? O1A C1A 1.11(2) . ? O2A C2A 1.12(3) . ? O3A C3A 1.12(2) . ? O4A C5A 1.23(3) . ? O5A C5A 1.34(3) . ? O5A C6A 1.48(5) . ? C4 C5 1.44(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C4A C5A 1.53(3) . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C6A H6AA 0.9800 . ? C6A H6AB 0.9800 . ? C6A H6AC 0.9800 . ? 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 C3 Ru1 C2 90.0(8) . . ? C3 Ru1 C1 93.4(9) . . ? C2 Ru1 C1 88.5(8) . . ? C3 Ru1 N1 94.8(7) . . ? C2 Ru1 N1 175.2(7) . . ? C1 Ru1 N1 91.0(6) . . ? C3 Ru1 Cl2 86.8(7) . . ? C2 Ru1 Cl2 91.0(6) . . ? C1 Ru1 Cl2 179.4(6) . . ? N1 Ru1 Cl2 89.4(4) . . ? C3 Ru1 Cl1 176.5(6) . . ? C2 Ru1 Cl1 88.1(6) . . ? C1 Ru1 Cl1 89.5(6) . . ? N1 Ru1 Cl1 87.1(5) . . ? Cl2 Ru1 Cl1 90.3(2) . . ? C1A Ru2 C3A 94.9(8) . . ? C1A Ru2 C2A 93.3(9) . . ? C3A Ru2 C2A 91.7(8) . . ? C1A Ru2 N1A 93.7(8) . . ? C3A Ru2 N1A 89.3(7) . . ? C2A Ru2 N1A 172.8(8) . . ? C1A Ru2 Cl2A 174.8(6) . . ? C3A Ru2 Cl2A 89.8(6) . . ? C2A Ru2 Cl2A 84.3(7) . . ? N1A Ru2 Cl2A 88.7(5) . . ? C1A Ru2 Cl1A 86.4(6) . . ? C3A Ru2 Cl1A 178.7(6) . . ? C2A Ru2 Cl1A 88.2(6) . . ? N1A Ru2 Cl1A 90.6(5) . . ? Cl2A Ru2 Cl1A 88.9(2) . . ? C4 N1 Ru1 121.5(11) . . ? C4 N1 H1A 106.9 . . ? Ru1 N1 H1A 106.9 . . ? C4 N1 H1B 106.9 . . ? Ru1 N1 H1B 106.9 . . ? H1A N1 H1B 106.7 . . ? C4A N1A Ru2 116.1(13) . . ? C4A N1A H1AA 108.3 . . ? Ru2 N1A H1AA 108.3 . . ? C4A N1A H1AB 108.3 . . ? Ru2 N1A H1AB 108.3 . . ? H1AA N1A H1AB 107.4 . . ? C5 O5 C6 117(2) . . ? C5A O5A C6A 116(2) . . ? O1 C1 Ru1 175.0(16) . . ? O2 C2 Ru1 174.1(17) . . ? O3 C3 Ru1 173.9(17) . . ? C5 C4 N1 117.1(15) . . ? C5 C4 H4A 108.0 . . ? N1 C4 H4A 108.0 . . ? C5 C4 H4B 108.0 . . ? N1 C4 H4B 108.0 . . ? H4A C4 H4B 107.3 . . ? O4 C5 O5 121(2) . . ? O4 C5 C4 127(2) . . ? O5 C5 C4 112.3(18) . . ? O5 C6 H6A 109.5 . . ? O5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? O5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O1A C1A Ru2 177(2) . . ? O2A C2A Ru2 172(2) . . ? O3A C3A Ru2 174.2(17) . . ? N1A C4A C5A 111.5(19) . . ? N1A C4A H4AA 109.3 . . ? C5A C4A H4AA 109.3 . . ? N1A C4A H4AB 109.3 . . ? C5A C4A H4AB 109.3 . . ? H4AA C4A H4AB 108.0 . . ? O4A C5A O5A 123(2) . . ? O4A C5A C4A 125(2) . . ? O5A C5A C4A 112(2) . . ? O5A C6A H6AA 109.5 . . ? O5A C6A H6AB 109.5 . . ? H6AA C6A H6AB 109.5 . . ? O5A C6A H6AC 109.5 . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 4.357 _refine_diff_density_min -3.899 _refine_diff_density_rms 0.432