# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email bunair@clri.res.in _publ_contact_author_name 'Balachandran Nair' loop_ _publ_author_name 'Sathyaraj Gopal' 'Kiruthika Mathiyalagan' 'Thomas Weyhermuller' 'Balachandran Nair' data_7297 _database_code_depnum_ccdc_archive 'CCDC 819095' #TrackingRef '- [Ru(bitpy)(bpy)Cl](ClO4).cif' _audit_creation_method SHELXL-97 _audit_creation_date 2011-03-17 _audit_block_code WGT-PG-501-02 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H23 Cl N7 Ru, C4 H10 O, Cl O4, 2(H2 O)' _chemical_formula_sum 'C36 H37 Cl2 N7 O7 Ru' _chemical_formula_weight 851.70 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 'P 21/c' _symmetry_space_group_name_Hall '-p 2ybc' _symmetry_Int_Tables_number 14 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 8.6412(9) _cell_length_b 19.2016(17) _cell_length_c 21.961(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.718(12) _cell_angle_gamma 90.00 _cell_volume 3642.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 108556 _cell_measurement_theta_min 2.7241 _cell_measurement_theta_max 33.0999 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 0.00 -1.00 0.0850 0.00 0.00 1.00 0.0850 0.00 -1.00 0.00 0.0750 0.00 1.00 0.00 0.0750 1.00 0.00 0.00 0.1300 -1.00 2.00 0.00 0.1300 -1.00 -2.00 0.00 0.1300 -3.00 0.00 4.00 0.1100 1.00 0.00 -2.00 0.1200 1.00 0.00 2.00 0.1200 _exptl_crystal_description prism _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.553 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1744 _exptl_absorpt_coefficient_mu 0.637 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2008)' _exptl_absorpt_correction_T_min 0.86676 _exptl_absorpt_correction_T_max 0.91859 _exptl_special_details ; The minimum and maximum estimated transmissions from the multi-scan scaling are 0.8203 and 0.9463 (SADABS). ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '0.2 x 2mm^2^ focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS Enraf-Nonius KappaCCD' _diffrn_measurement_method 'CCD \f- and \w-scans' _diffrn_detector_area_resol_mean 18.02 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 101769 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 33.08 _reflns_number_total 13820 _reflns_number_gt 11467 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DATCOL (Bruker AXS, 2006)' _computing_cell_refinement 'DENZO (Bruker AXS, 2006)' _computing_data_reduction 'DENZO (Bruker AXS, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0319P)^2^+2.6067P] 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 13820 _refine_ls_number_parameters 496 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0806 _refine_ls_wR_factor_gt 0.0738 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.003 _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 0.273994(12) -0.182144(6) 0.933134(5) 0.01853(3) Uani 1 1 d . . . Cl1 Cl 0.16477(4) -0.127012(18) 1.021188(16) 0.02135(6) Uani 1 1 d . . . N1 N 0.05755(14) -0.18901(7) 0.89106(6) 0.0253(3) Uani 1 1 d . . . C2 C -0.03233(19) -0.24607(10) 0.88398(9) 0.0341(4) Uani 1 1 d . . . H2 H -0.0004 -0.2885 0.9028 0.041 Uiso 1 1 calc R . . C3 C -0.1708(2) -0.24446(12) 0.84973(10) 0.0428(5) Uani 1 1 d . . . H3 H -0.2315 -0.2855 0.8450 0.051 Uiso 1 1 calc R . . C4 C -0.2192(2) -0.18299(13) 0.82277(9) 0.0422(5) Uani 1 1 d . . . H4 H -0.3140 -0.1811 0.7998 0.051 Uiso 1 1 calc R . . C5 C -0.12806(18) -0.12427(11) 0.82967(8) 0.0336(4) Uani 1 1 d . . . H5 H -0.1598 -0.0814 0.8117 0.040 Uiso 1 1 calc R . . C6 C 0.01086(16) -0.12859(9) 0.86326(7) 0.0254(3) Uani 1 1 d . . . C7 C 0.12082(16) -0.07032(8) 0.86952(6) 0.0222(3) Uani 1 1 d . . . C8 C 0.09417(17) -0.00166(9) 0.85320(7) 0.0249(3) Uani 1 1 d . . . H8 H -0.0031 0.0120 0.8357 0.030 Uiso 1 1 calc R . . C9 C 0.21227(17) 0.04747(8) 0.86272(6) 0.0221(3) Uani 1 1 d . . . C10 C 0.35534(16) 0.02571(8) 0.88826(6) 0.0199(2) Uani 1 1 d . . . H10 H 0.4377 0.0580 0.8941 0.024 Uiso 1 1 calc R . . C11 C 0.37483(15) -0.04354(7) 0.90476(6) 0.0180(2) Uani 1 1 d . . . N12 N 0.25867(13) -0.09004(6) 0.89526(5) 0.0188(2) Uani 1 1 d . . . C13 C 0.51168(15) -0.07466(7) 0.93609(6) 0.0167(2) Uani 1 1 d . . . C14 C 0.65163(15) -0.03992(7) 0.94509(6) 0.0183(2) Uani 1 1 d . . . H14 H 0.6630 0.0067 0.9314 0.022 Uiso 1 1 calc R . . C15 C 0.77500(15) -0.07413(8) 0.97437(6) 0.0199(2) Uani 1 1 d . . . H15 H 0.8713 -0.0511 0.9810 0.024 Uiso 1 1 calc R . . C16 C 0.75529(16) -0.14235(8) 0.99371(6) 0.0199(2) Uani 1 1 d . . . H16 H 0.8384 -0.1669 1.0132 0.024 Uiso 1 1 calc R . . C17 C 0.61214(16) -0.17405(7) 0.98410(7) 0.0194(2) Uani 1 1 d . . . H17 H 0.5988 -0.2204 0.9980 0.023 Uiso 1 1 calc R . . N18 N 0.49127(13) -0.14190(6) 0.95588(5) 0.0175(2) Uani 1 1 d . . . C19 C 0.18495(17) 0.12155(9) 0.85019(7) 0.0238(3) Uani 1 1 d . . . N20 N 0.28982(16) 0.17121(7) 0.85793(6) 0.0247(3) Uani 1 1 d . . . C21 C 0.21177(19) 0.23311(9) 0.84441(7) 0.0271(3) Uani 1 1 d . . . C22 C 0.2652(2) 0.30185(9) 0.84557(8) 0.0321(3) Uani 1 1 d . . . H22 H 0.3700 0.3125 0.8561 0.038 Uiso 1 1 calc R . . C23 C 0.1594(2) 0.35393(10) 0.83082(9) 0.0380(4) Uani 1 1 d . . . H23 H 0.1927 0.4011 0.8309 0.046 Uiso 1 1 calc R . . C24 C 0.0044(2) 0.33861(11) 0.81572(10) 0.0426(5) Uani 1 1 d . . . H24 H -0.0650 0.3758 0.8064 0.051 Uiso 1 1 calc R . . C25 C -0.0506(2) 0.27099(11) 0.81403(10) 0.0402(5) Uani 1 1 d . . . H25 H -0.1556 0.2607 0.8037 0.048 Uiso 1 1 calc R . . C26 C 0.0569(2) 0.21836(10) 0.82843(8) 0.0309(3) Uani 1 1 d . . . N27 N 0.04309(16) 0.14696(8) 0.83198(7) 0.0290(3) Uani 1 1 d . . . H27 H -0.035(3) 0.1229(13) 0.8248(11) 0.042(7) Uiso 1 1 d . . . N31 N 0.36082(14) -0.23849(7) 0.86407(6) 0.0229(2) Uani 1 1 d . . . C32 C 0.37898(17) -0.21433(9) 0.80706(7) 0.0261(3) Uani 1 1 d . . . H32 H 0.3497 -0.1677 0.7979 0.031 Uiso 1 1 calc R . . C33 C 0.43905(19) -0.25526(9) 0.76127(8) 0.0299(3) Uani 1 1 d . . . H33 H 0.4495 -0.2370 0.7214 0.036 Uiso 1 1 calc R . . C34 C 0.48361(19) -0.32301(9) 0.77440(9) 0.0323(4) Uani 1 1 d . . . H34 H 0.5275 -0.3514 0.7440 0.039 Uiso 1 1 calc R . . C35 C 0.46323(19) -0.34875(9) 0.83243(8) 0.0309(3) Uani 1 1 d . . . H35 H 0.4921 -0.3953 0.8422 0.037 Uiso 1 1 calc R . . C36 C 0.39979(18) -0.30587(8) 0.87669(8) 0.0262(3) Uani 1 1 d . . . C37 C 0.36778(19) -0.32879(8) 0.93866(8) 0.0279(3) Uani 1 1 d . . . C38 C 0.4044(3) -0.39491(10) 0.96121(10) 0.0433(5) Uani 1 1 d . . . H38 H 0.4505 -0.4287 0.9358 0.052 Uiso 1 1 calc R . . C39 C 0.3727(3) -0.41049(10) 1.02077(11) 0.0493(6) Uani 1 1 d . . . H39 H 0.4002 -0.4546 1.0373 0.059 Uiso 1 1 calc R . . C40 C 0.3002(3) -0.36122(10) 1.05646(10) 0.0391(4) Uani 1 1 d . . . H40 H 0.2766 -0.3713 1.0975 0.047 Uiso 1 1 calc R . . C41 C 0.2633(2) -0.29740(9) 1.03124(8) 0.0292(3) Uani 1 1 d . . . H41 H 0.2107 -0.2643 1.0553 0.035 Uiso 1 1 calc R . . N42 N 0.29875(15) -0.27989(7) 0.97367(6) 0.0238(2) Uani 1 1 d . . . Cl50 Cl 0.54459(5) 0.46393(2) 0.78932(2) 0.03449(9) Uani 1 1 d . . . O51 O 0.6366(2) 0.40205(10) 0.79196(10) 0.0682(6) Uani 1 1 d . . . O52 O 0.4200(2) 0.45455(12) 0.74546(9) 0.0686(5) Uani 1 1 d . . . O53 O 0.6364(2) 0.52172(9) 0.77039(8) 0.0563(4) Uani 1 1 d . . . O54 O 0.4844(2) 0.47726(8) 0.84849(7) 0.0478(4) Uani 1 1 d . . . O61 O 0.0553(2) 0.40788(10) 1.08423(9) 0.0602(5) Uani 1 1 d . . . C62 C 0.1386(6) 0.4211(2) 1.03428(18) 0.1114(16) Uani 1 1 d . . . H62A H 0.2371 0.4434 1.0477 0.134 Uiso 1 1 calc R . . H62B H 0.0807 0.4552 1.0086 0.134 Uiso 1 1 calc R . . C63 C 0.1742(4) 0.3616(2) 0.99712(17) 0.0994(14) Uani 1 1 d . . . H63A H 0.2384 0.3289 1.0210 0.149 Uiso 1 1 calc R . . H63B H 0.2306 0.3770 0.9615 0.149 Uiso 1 1 calc R . . H63C H 0.0779 0.3386 0.9837 0.149 Uiso 1 1 calc R . . C64 C 0.0246(5) 0.46210(15) 1.12321(13) 0.0738(9) Uani 1 1 d . . . H64A H -0.0429 0.4961 1.1013 0.089 Uiso 1 1 calc R . . H64B H 0.1232 0.4859 1.1340 0.089 Uiso 1 1 calc R . . C65 C -0.0480(4) 0.44231(16) 1.17802(15) 0.0780(10) Uani 1 1 d . . . H65A H -0.1419 0.4156 1.1680 0.117 Uiso 1 1 calc R . . H65B H -0.0753 0.4841 1.2009 0.117 Uiso 1 1 calc R . . H65C H 0.0235 0.4136 1.2028 0.117 Uiso 1 1 calc R . . O70 O -0.24007(16) 0.06831(10) 0.81204(8) 0.0469(4) Uani 1 1 d D . . H72 H -0.297(3) 0.0976(12) 0.8286(12) 0.070 Uiso 1 1 d D . . H71 H -0.288(3) 0.0423(13) 0.7876(12) 0.070 Uiso 1 1 d D . . O80 O 0.61104(16) 0.17126(7) 0.87056(7) 0.0379(3) Uani 1 1 d D . . H82 H 0.655(3) 0.1627(14) 0.9044(7) 0.057 Uiso 1 1 d D . . H81 H 0.5143(11) 0.1683(14) 0.8715(12) 0.057 Uiso 1 1 d 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 0.01292(5) 0.01820(5) 0.02437(5) -0.00527(4) -0.00084(3) -0.00187(4) Cl1 0.01644(13) 0.02336(15) 0.02406(15) -0.00441(12) -0.00226(11) 0.00164(11) N1 0.0156(5) 0.0322(7) 0.0281(6) -0.0114(5) -0.0001(4) -0.0043(5) C2 0.0225(7) 0.0380(9) 0.0417(9) -0.0158(7) 0.0017(6) -0.0111(6) C3 0.0233(8) 0.0598(13) 0.0452(11) -0.0207(10) -0.0009(7) -0.0178(8) C4 0.0175(7) 0.0740(15) 0.0349(9) -0.0153(9) -0.0041(6) -0.0101(8) C5 0.0169(6) 0.0567(11) 0.0269(7) -0.0096(7) -0.0046(5) -0.0002(7) C6 0.0150(6) 0.0383(8) 0.0229(6) -0.0099(6) -0.0015(5) -0.0008(5) C7 0.0149(5) 0.0318(7) 0.0198(6) -0.0048(5) -0.0025(5) 0.0033(5) C8 0.0170(6) 0.0357(8) 0.0218(6) -0.0026(6) -0.0036(5) 0.0069(5) C9 0.0200(6) 0.0279(7) 0.0183(6) -0.0001(5) -0.0002(5) 0.0074(5) C10 0.0170(6) 0.0222(6) 0.0204(6) -0.0008(5) -0.0004(5) 0.0036(5) C11 0.0140(5) 0.0209(6) 0.0190(6) -0.0026(5) -0.0016(4) 0.0022(4) N12 0.0141(5) 0.0224(5) 0.0200(5) -0.0039(4) -0.0022(4) 0.0011(4) C13 0.0133(5) 0.0174(6) 0.0192(6) -0.0025(4) -0.0016(4) 0.0010(4) C14 0.0155(5) 0.0177(6) 0.0218(6) -0.0013(5) -0.0005(4) -0.0006(4) C15 0.0133(5) 0.0239(6) 0.0223(6) -0.0021(5) -0.0014(4) -0.0005(5) C16 0.0152(5) 0.0226(6) 0.0219(6) -0.0012(5) -0.0020(5) 0.0025(5) C17 0.0164(5) 0.0182(6) 0.0235(6) -0.0001(5) -0.0003(5) 0.0018(4) N18 0.0135(5) 0.0166(5) 0.0222(5) -0.0025(4) -0.0010(4) 0.0003(4) C19 0.0214(6) 0.0302(7) 0.0199(6) 0.0032(5) 0.0019(5) 0.0106(5) N20 0.0259(6) 0.0261(6) 0.0220(6) 0.0017(5) 0.0001(5) 0.0105(5) C21 0.0292(7) 0.0311(8) 0.0211(6) 0.0047(6) 0.0051(5) 0.0134(6) C22 0.0365(9) 0.0315(8) 0.0286(8) 0.0031(6) 0.0066(6) 0.0123(7) C23 0.0441(10) 0.0327(9) 0.0381(9) 0.0102(7) 0.0139(8) 0.0161(8) C24 0.0395(10) 0.0404(10) 0.0487(11) 0.0201(9) 0.0150(8) 0.0224(8) C25 0.0272(8) 0.0454(11) 0.0484(11) 0.0200(9) 0.0086(7) 0.0177(8) C26 0.0269(7) 0.0356(9) 0.0304(8) 0.0109(7) 0.0067(6) 0.0122(6) N27 0.0205(6) 0.0345(7) 0.0322(7) 0.0102(6) 0.0022(5) 0.0095(5) N31 0.0164(5) 0.0225(6) 0.0299(6) -0.0077(5) 0.0015(4) -0.0051(4) C32 0.0198(6) 0.0280(7) 0.0308(7) -0.0064(6) 0.0027(5) -0.0064(5) C33 0.0231(7) 0.0349(8) 0.0317(8) -0.0103(7) 0.0051(6) -0.0087(6) C34 0.0244(7) 0.0342(9) 0.0387(9) -0.0182(7) 0.0064(6) -0.0071(6) C35 0.0273(7) 0.0241(7) 0.0414(9) -0.0128(7) 0.0046(6) -0.0033(6) C36 0.0210(6) 0.0217(7) 0.0359(8) -0.0095(6) 0.0030(6) -0.0039(5) C37 0.0269(7) 0.0194(7) 0.0378(8) -0.0062(6) 0.0057(6) -0.0029(5) C38 0.0561(12) 0.0222(8) 0.0524(12) -0.0025(8) 0.0173(10) 0.0058(8) C39 0.0693(15) 0.0227(8) 0.0570(13) 0.0053(8) 0.0197(11) 0.0073(9) C40 0.0489(11) 0.0256(8) 0.0434(10) 0.0030(7) 0.0121(8) -0.0013(7) C41 0.0296(8) 0.0228(7) 0.0355(8) -0.0026(6) 0.0061(6) -0.0038(6) N42 0.0195(5) 0.0195(6) 0.0325(6) -0.0050(5) 0.0028(5) -0.0039(4) Cl50 0.03050(19) 0.02933(19) 0.0437(2) -0.01335(17) 0.00247(16) 0.00192(15) O51 0.0822(14) 0.0483(10) 0.0745(13) -0.0177(9) 0.0082(10) 0.0334(10) O52 0.0471(10) 0.0923(15) 0.0655(12) -0.0121(11) -0.0145(9) -0.0117(10) O53 0.0587(10) 0.0484(9) 0.0631(11) -0.0147(8) 0.0212(8) -0.0156(8) O54 0.0617(10) 0.0360(8) 0.0466(8) -0.0057(6) 0.0151(7) 0.0082(7) O61 0.0672(11) 0.0538(10) 0.0608(11) -0.0201(8) 0.0222(9) -0.0104(9) C62 0.177(5) 0.087(3) 0.073(2) 0.006(2) 0.061(3) 0.017(3) C63 0.078(2) 0.146(4) 0.076(2) -0.045(2) 0.0264(18) -0.001(2) C64 0.125(3) 0.0458(14) 0.0516(15) -0.0087(12) 0.0235(17) -0.0028(16) C65 0.107(3) 0.0542(16) 0.075(2) -0.0162(14) 0.0431(19) -0.0090(16) O70 0.0225(6) 0.0680(11) 0.0502(9) 0.0089(8) -0.0009(6) 0.0145(6) O80 0.0302(6) 0.0339(7) 0.0484(8) 0.0096(6) -0.0181(6) -0.0040(5) _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 N12 1.9571(13) . ? Ru1 N31 2.0253(13) . ? Ru1 N1 2.0653(13) . ? Ru1 N18 2.0774(11) . ? Ru1 N42 2.0856(14) . ? Ru1 Cl1 2.4208(4) . ? N1 C2 1.349(2) . ? N1 C6 1.366(2) . ? C2 C3 1.395(3) . ? C3 C4 1.380(3) . ? C4 C5 1.381(3) . ? C5 C6 1.392(2) . ? C6 C7 1.472(2) . ? C7 N12 1.3570(17) . ? C7 C8 1.384(2) . ? C8 C9 1.401(2) . ? C9 C10 1.4056(19) . ? C9 C19 1.467(2) . ? C10 C11 1.387(2) . ? C11 N12 1.3549(18) . ? C11 C13 1.4765(18) . ? C13 N18 1.3752(18) . ? C13 C14 1.3901(18) . ? C14 C15 1.3929(19) . ? C15 C16 1.389(2) . ? C16 C17 1.3891(19) . ? C17 N18 1.3482(17) . ? C19 N20 1.323(2) . ? C19 N27 1.3680(19) . ? N20 C21 1.3942(19) . ? C21 C22 1.398(3) . ? C21 C26 1.402(2) . ? C22 C23 1.387(2) . ? C23 C24 1.401(3) . ? C24 C25 1.383(3) . ? C25 C26 1.402(2) . ? C26 N27 1.379(2) . ? N31 C32 1.349(2) . ? N31 C36 1.363(2) . ? C32 C33 1.389(2) . ? C33 C34 1.385(3) . ? C34 C35 1.383(3) . ? C35 C36 1.398(2) . ? C36 C37 1.465(2) . ? C37 N42 1.362(2) . ? C37 C38 1.396(3) . ? C38 C39 1.377(3) . ? C39 C40 1.390(3) . ? C40 C41 1.378(3) . ? C41 N42 1.352(2) . ? Cl50 O51 1.4300(17) . ? Cl50 O53 1.4331(17) . ? Cl50 O52 1.4347(18) . ? Cl50 O54 1.4371(16) . ? O61 C62 1.354(4) . ? O61 C64 1.379(3) . ? C62 C63 1.442(5) . ? C64 C65 1.425(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 N12 Ru1 N31 100.74(5) . . ? N12 Ru1 N1 79.56(5) . . ? N31 Ru1 N1 88.95(5) . . ? N12 Ru1 N18 79.35(5) . . ? N31 Ru1 N18 91.51(5) . . ? N1 Ru1 N18 158.61(5) . . ? N12 Ru1 N42 177.99(5) . . ? N31 Ru1 N42 78.66(5) . . ? N1 Ru1 N42 102.33(5) . . ? N18 Ru1 N42 98.73(5) . . ? N12 Ru1 Cl1 85.48(4) . . ? N31 Ru1 Cl1 173.64(4) . . ? N1 Ru1 Cl1 90.90(4) . . ? N18 Ru1 Cl1 90.94(3) . . ? N42 Ru1 Cl1 95.17(4) . . ? C2 N1 C6 118.47(14) . . ? C2 N1 Ru1 127.86(13) . . ? C6 N1 Ru1 113.40(10) . . ? N1 C2 C3 121.7(2) . . ? C4 C3 C2 119.63(18) . . ? C3 C4 C5 119.14(16) . . ? C4 C5 C6 119.29(19) . . ? N1 C6 C5 121.71(16) . . ? N1 C6 C7 115.00(12) . . ? C5 C6 C7 123.24(17) . . ? N12 C7 C8 120.73(14) . . ? N12 C7 C6 112.52(14) . . ? C8 C7 C6 126.74(13) . . ? C7 C8 C9 119.21(13) . . ? C8 C9 C10 119.18(14) . . ? C8 C9 C19 120.84(13) . . ? C10 C9 C19 119.86(14) . . ? C11 C10 C9 119.19(14) . . ? N12 C11 C10 120.52(12) . . ? N12 C11 C13 112.60(12) . . ? C10 C11 C13 126.80(12) . . ? C11 N12 C7 121.15(13) . . ? C11 N12 Ru1 119.32(9) . . ? C7 N12 Ru1 118.46(10) . . ? N18 C13 C14 121.66(12) . . ? N18 C13 C11 114.75(11) . . ? C14 C13 C11 123.59(13) . . ? C13 C14 C15 119.33(13) . . ? C16 C15 C14 119.12(13) . . ? C17 C16 C15 118.92(13) . . ? N18 C17 C16 122.90(13) . . ? C17 N18 C13 118.06(12) . . ? C17 N18 Ru1 128.48(10) . . ? C13 N18 Ru1 113.38(9) . . ? N20 C19 N27 112.63(14) . . ? N20 C19 C9 124.69(13) . . ? N27 C19 C9 122.59(15) . . ? C19 N20 C21 105.19(13) . . ? N20 C21 C22 130.06(16) . . ? N20 C21 C26 109.45(15) . . ? C22 C21 C26 120.48(15) . . ? C23 C22 C21 117.49(18) . . ? C22 C23 C24 121.51(19) . . ? C25 C24 C23 121.90(17) . . ? C24 C25 C26 116.49(19) . . ? N27 C26 C21 105.69(14) . . ? N27 C26 C25 132.18(18) . . ? C21 C26 C25 122.12(18) . . ? C19 N27 C26 107.03(15) . . ? C32 N31 C36 118.69(14) . . ? C32 N31 Ru1 124.57(11) . . ? C36 N31 Ru1 116.72(11) . . ? N31 C32 C33 122.27(16) . . ? C34 C33 C32 119.23(17) . . ? C35 C34 C33 119.04(15) . . ? C34 C35 C36 119.57(17) . . ? N31 C36 C35 121.15(16) . . ? N31 C36 C37 114.93(13) . . ? C35 C36 C37 123.91(16) . . ? N42 C37 C38 121.67(17) . . ? N42 C37 C36 114.56(14) . . ? C38 C37 C36 123.77(16) . . ? C39 C38 C37 119.02(18) . . ? C38 C39 C40 119.59(19) . . ? C41 C40 C39 118.78(19) . . ? N42 C41 C40 122.71(16) . . ? C41 N42 C37 118.15(14) . . ? C41 N42 Ru1 126.83(11) . . ? C37 N42 Ru1 114.85(11) . . ? O51 Cl50 O53 110.05(12) . . ? O51 Cl50 O52 109.17(13) . . ? O53 Cl50 O52 108.27(13) . . ? O51 Cl50 O54 109.12(11) . . ? O53 Cl50 O54 110.05(10) . . ? O52 Cl50 O54 110.16(12) . . ? C62 O61 C64 118.6(3) . . ? O61 C62 C63 116.0(4) . . ? O61 C64 C65 114.9(2) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27 O70 0.83(2) 2.07(3) 2.897(2) 175(2) . O70 H72 O80 0.836(9) 1.878(10) 2.705(2) 169(3) 1_455 O70 H71 O52 0.836(10) 2.147(15) 2.944(3) 159(3) 2_546 O80 H82 Cl1 0.839(9) 2.328(12) 3.1385(14) 162(2) 3_657 O80 H81 N20 0.839(9) 1.954(11) 2.7812(19) 168(3) . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 33.08 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.598 _refine_diff_density_min -0.817 _refine_diff_density_rms 0.072